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Sample records for local atomic potential

  1. Four-parameter analytical local model potential for atoms

    International Nuclear Information System (INIS)

    Fei, Yu; Jiu-Xun, Sun; Rong-Gang, Tian; Wei, Yang

    2009-01-01

    Analytical local model potential for modeling the interaction in an atom reduces the computational effort in electronic structure calculations significantly. A new four-parameter analytical local model potential is proposed for atoms Li through Lr, and the values of four parameters are shell-independent and obtained by fitting the results of X a method. At the same time, the energy eigenvalues, the radial wave functions and the total energies of electrons are obtained by solving the radial Schrödinger equation with a new form of potential function by Numerov's numerical method. The results show that our new form of potential function is suitable for high, medium and low Z atoms. A comparison among the new potential function and other analytical potential functions shows the greater flexibility and greater accuracy of the present new potential function. (atomic and molecular physics)

  2. Analytical local electron-electron interaction model potentials for atoms

    International Nuclear Information System (INIS)

    Neugebauer, Johannes; Reiher, Markus; Hinze, Juergen

    2002-01-01

    Analytical local potentials for modeling the electron-electron interaction in an atom reduce significantly the computational effort in electronic structure calculations. The development of such potentials has a long history, but some promising ideas have not yet been taken into account for further improvements. We determine a local electron-electron interaction potential akin to those suggested by Green et al. [Phys. Rev. 184, 1 (1969)], which are widely used in atom-ion scattering calculations, electron-capture processes, and electronic structure calculations. Generalized Yukawa-type model potentials are introduced. This leads, however, to shell-dependent local potentials, because the origin behavior of such potentials is different for different shells as has been explicated analytically [J. Neugebauer, M. Reiher, and J. Hinze, Phys. Rev. A 65, 032518 (2002)]. It is found that the parameters that characterize these local potentials can be interpolated and extrapolated reliably for different nuclear charges and different numbers of electrons. The analytical behavior of the corresponding localized Hartree-Fock potentials at the origin and at long distances is utilized in order to reduce the number of fit parameters. It turns out that the shell-dependent form of Green's potential, which we also derive, yields results of comparable accuracy using only one shell-dependent parameter

  3. Local vs. Non-local core potentials in electron scattering from sodium atoms

    International Nuclear Information System (INIS)

    Bartschat, K.; Bray, I.

    1996-02-01

    We have tested the use of a local potential instead of the non-local Hartree-Fock potential to represent exchange effects between the valence or the projectile electron and the core in electron scattering from sodium atoms For some of the most detailed observables in this collision system/ the results of the two approaches are nearly identical, even though the effect of the exchange part is shown to be particularly large. (authors). 16 refs., 4 figs

  4. Local versus non-local core potentials in electron scattering from sodium atoms

    International Nuclear Information System (INIS)

    Bartschat, K.; Bray, I.

    1996-01-01

    We have tested the use of a local potential instead of the non-local Hartree-Fock potential to represent exchange effects between the valence or the projectile electron and the core in electron scattering from sodium atoms. For some of the most detailed observables in this collision system, the results of the two approaches are nearly identical, even though the effect of the exchange part is shown to be particularly large. (Author)

  5. Radio frequency selective addressing of localized atoms in a periodic potential

    International Nuclear Information System (INIS)

    Ott, H.; De Mirandes, E.; Ferlaino, F.; Roati, G.; Tuerck, V.; Modugno, G.; Inguscio, M.

    2004-01-01

    We study the localization and addressability of ultracold atoms in a combined parabolic and periodic potential. Such a potential supports the existence of localized stationary states and we show that applying a radio frequency field allows us to selectively address atoms in these states. This method is used to measure the energy and momentum distribution of the atoms in the localized states. We also discuss possible extensions of this scheme to address and manipulate atoms in single lattice sites

  6. The potential of continuous, local atomic clock measurements for earthquake prediction and volcanology

    Directory of Open Access Journals (Sweden)

    Bondarescu Mihai

    2015-01-01

    Full Text Available Modern optical atomic clocks along with the optical fiber technology currently being developed can measure the geoid, which is the equipotential surface that extends the mean sea level on continents, to a precision that competes with existing technology. In this proceeding, we point out that atomic clocks have the potential to not only map the sea level surface on continents, but also look at variations of the geoid as a function of time with unprecedented timing resolution. The local time series of the geoid has a plethora of applications. These include potential improvement in the predictions of earthquakes and volcanoes, and closer monitoring of ground uplift in areas where hydraulic fracturing is performed.

  7. Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

    Energy Technology Data Exchange (ETDEWEB)

    Finzel, Kati, E-mail: kati.finzel@liu.se [Linköpings University, IFM Department of Physics, 58183 Linköping (Sweden)

    2016-01-21

    The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possible to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.

  8. Atom-surface potentials and atom interferometry

    International Nuclear Information System (INIS)

    Babb, J.F.

    1998-01-01

    Long-range atom-surface potentials characterize the physics of many actual systems and are now measurable spectroscopically in deflection of atomic beams in cavities or in reflection of atoms in atomic fountains. For a ground state, spherically symmetric atom the potential varies as -1/R 3 near the wall, where R is the atom-surface distance. For asymptotically large distances the potential is weaker and goes as -1/R 4 due to retardation arising from the finite speed of light. This diminished interaction can also be interpreted as a Casimir effect. The possibility of measuring atom-surface potentials using atomic interferometry is explored. The particular cases studied are the interactions of a ground-state alkali-metal atom and a dielectric or a conducting wall. Accurate descriptions of atom-surface potentials in theories of evanescent-wave atomic mirrors and evanescent wave-guided atoms are also discussed. (author)

  9. 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)

  10. Non-local effects in kaonic atoms

    International Nuclear Information System (INIS)

    Lutz, M.; Florkowski, W.

    2000-04-01

    Optical potentials with non-local (gradient) terms are used to describe the spectra of kaonic atoms. The strength of the non-local terms is determined from a many-body calculation of the kaon self-energy in nuclear matter. The optical potentials show strong non-linearities in the nucleon density and sizeable non-local terms. We find that the non-local terms are quantitatively important and the results depend strongly on the way the gradient terms are arranged. Phenomenologically successful fits are obtained for p-wave like optical potentials. It is suggested that the microscopic form of the non-local interaction terms is obtained systematically by means of a semi-classical expansion of the nucleus structure. We conclude that a microscopic description of kaonic atom data requires further detailed studies of the microscopic K - nuclear dynamics. (orig.)

  11. Non-Local Effects in Kaonic Atoms

    International Nuclear Information System (INIS)

    Lutz, M.; Florkowski, W.

    2000-01-01

    Optical potentials with non-local (gradient) terms are used to describe the spectra of kaonic atoms. The strength of the non-local terms is determined from a many-body calculation of the kaon self energy in nuclear matter. We find that the non-local terms are quantitatively important and the results depend strongly on the way the gradient terms are arranged. Phenomenologically successful description is obtained for p-wave like optical potentials. It is suggested that the microscopic form of the non-local interaction terms is obtained systematically by means of a semi-classical expansion of the nucleus structure. (author)

  12. Cold atoms in singular potentials

    International Nuclear Information System (INIS)

    Denschlag, J. P.

    1998-09-01

    We studied both theoretically and experimentally the interaction between cold Li atoms from a magnetic-optical trap (MOT) and a charged or current-carrying wire. With this system, we were able to realize 1/r 2 and 1/r potentials in two dimensions and to observe the motion of cold atoms in both potentials. For an atom in an attractive 1/r 2 potential, there exist no stable trajectories, instead there is a characteristic class of trajectories for which atoms fall into the singularity. We were able to observe this falling of atoms into the center of the potential. Moreover, by probing the singular 1/r 2 potential with atomic clouds of varying size and temperature we extracted scaling properties of the atom-wire interaction. For very cold atoms, and very thin wires the motion of the atoms must be treated quantum mechanically. Here we predict that the absorption cross section for the 1/r 2 potential should exhibit quantum steps. These quantum steps are a manifestation of the quantum mechanical decomposition of plane waves into partial waves. For the second part of this work, we realized a two dimensional 1/r potential for cold atoms. If the potential is attractive, the atoms can be bound and follow Kepler-like orbits around the wire. The motion in the third dimension along the wire is free. We were able to exploit this property and constructed a novel cold atom guide, the 'Kepler guide'. We also demonstrated another type of atom guide (the 'side guide'), by combining the magnetic field of the wire with a homogeneous offset magnetic field. In this case, the atoms are held in a potential 'tube' on the side of the wire. The versatility, simplicity, and scaling properties of this guide make it an interesting technique. (author)

  13. The interpretation of resonance formation in coupled-channel models of positron scattering by atomic hydrogen using localized optical potentials

    International Nuclear Information System (INIS)

    Bransden, B.H.; Hewitt, R.N.

    1997-01-01

    Above-threshold resonances can occur in coupled-channel models of the e + + H system when Ps formation is taken into account (although it should be pointed out that, in this specific system, resonances do not occur in an exact theory). In general, to understand the mechanism of resonance formation it is useful to obtain the exact optical potential in a given channel in a localized form. The methods of achieving this localization are discussed with reference to a specific application to the resonance found in the two-state approximation for the l = 0 partial wave. (author)

  14. Three-dimensional atom localization via electromagnetically induced transparency in a three-level atomic system.

    Science.gov (United States)

    Wang, Zhiping; Cao, Dewei; Yu, Benli

    2016-05-01

    We present a new scheme for three-dimensional (3D) atom localization in a three-level atomic system via measuring the absorption of a weak probe field. Owing to the space-dependent atom-field interaction, the position probability distribution of the atom can be directly determined by measuring the probe absorption. It is found that, by properly varying the parameters of the system, the probability of finding the atom in 3D space can be almost 100%. Our scheme opens a promising way to achieve high-precision and high-efficiency 3D atom localization, which provides some potential applications in laser cooling or atom nano-lithography via atom localization.

  15. High-dimensional atom localization via spontaneously generated coherence in a microwave-driven atomic system.

    Science.gov (United States)

    Wang, Zhiping; Chen, Jinyu; Yu, Benli

    2017-02-20

    We investigate the two-dimensional (2D) and three-dimensional (3D) atom localization behaviors via spontaneously generated coherence in a microwave-driven four-level atomic system. Owing to the space-dependent atom-field interaction, it is found that the detecting probability and precision of 2D and 3D atom localization behaviors can be significantly improved via adjusting the system parameters, the phase, amplitude, and initial population distribution. Interestingly, the atom can be localized in volumes that are substantially smaller than a cubic optical wavelength. Our scheme opens a promising way to achieve high-precision and high-efficiency atom localization, which provides some potential applications in high-dimensional atom nanolithography.

  16. Transient localization in the kicked Rydberg atom

    OpenAIRE

    Persson, E.; Fürthauer, S.; Wimberger, S.; Burgdörfer, J.

    2006-01-01

    We investigate the long-time limit of quantum localization of the kicked Rydberg atom. The kicked Rydberg atom is shown to possess in addition to the quantum localization time $\\tau_L$ a second cross-over time $t_D$ where quantum dynamics diverges from classical dynamics towards increased instability. The quantum localization is shown to vanish as either the strength of the kicks at fixed principal quantum number or the quantum number at fixed kick strength increases. The survival probability...

  17. Atom localization with double-cascade configuration

    International Nuclear Information System (INIS)

    Gordeev, Maksim Yu; Rozhdestvensky, Yuri V; Efremova, Ekaterina A

    2016-01-01

    We investigate the one-dimensional (1D) and two-dimensional (2D) atom localization of a four-level system in a double-cascade configuration. We demonstrate the possibility of 1D localization in the field of a standing wave, 2D localization in the field of two standing waves and 2D localization only in the field of running waves by using different configurations of driven waves on transitions. In addition, for each configuration we reached a high-precision atom localization in one of the states at scales much smaller than the wavelength of the incident optical radiation. (paper)

  18. Transient localization in the kicked Rydberg atom

    International Nuclear Information System (INIS)

    Persson, Emil; Fuerthauer, S.; Burgdoerfer, J.; Wimberger, S.

    2006-01-01

    We investigate the long-time limit of quantum localization of the kicked Rydberg atom. The kicked Rydberg atom is shown to possess in addition to the quantum localization time τ L a second crossover time t D where quantum dynamics diverges from classical dynamics towards increased instability. The quantum localization is shown to vanish as either the strength of the kicks at fixed principal quantum number or the quantum number at fixed kick strength increases. The survival probability as a function of frequency in the transient localization regime τ L D is characterized by highly irregular, fractal-like fluctuations

  19. Focusing of atoms with spatially localized light pulses

    International Nuclear Information System (INIS)

    Helseth, Lars Egil

    2002-01-01

    We theoretically study the focusing of atoms using strongly localized light pulses. It is shown that when inhomogenously polarized light is focused at high angular apertures, one may obtain useful potentials for atom focusing. Here we analyze the case of pulsed light potentials for red- and blue-detuned focusings of atoms. In particular, we show that the atomic beam aperture must be stopped considerably down in order to reduce the sidelobes of the atomic density, which is similar to the situation often encountered in conventional optics. It is suggested that an annular aperture in front of the atomic beam could be useful for increasing the resolution, at the cost of a lower atomic density

  20. Three-dimensional atom localization via probe absorption in a cascade four-level atomic system

    Directory of Open Access Journals (Sweden)

    Zeng Wei

    2018-03-01

    Full Text Available For an atomic system with cascade four-level type, a useful scheme about three-dimensional (3D atom localization is proposed. In our scheme the atomic system is coherently controlled by using a radio-frequency field to couple with two-folded levels under the condition of the existence of probe absorption. Our results show that detecting precision of 3D atom localization may be obviously improved by properly adjusting the frequency detuning and strength of the radio-frequency driving field. So our scheme could be helpful to realize 3D atom localization with high-efficiency and high-precision . In the field of laser cooling or the atom nano-lithography, our studies provide potential applications.

  1. Three-dimensional atom localization via probe absorption in a cascade four-level atomic system

    Science.gov (United States)

    Zeng, Wei; Deng, Li; Chen, Aixi

    2018-03-01

    For an atomic system with cascade four-level type, a useful scheme about three-dimensional (3D) atom localization is proposed. In our scheme the atomic system is coherently controlled by using a radio-frequency field to couple with two-folded levels under the condition of the existence of probe absorption. Our results show that detecting precision of 3D atom localization may be obviously improved by properly adjusting the frequency detuning and strength of the radio-frequency driving field. So our scheme could be helpful to realize 3D atom localization with high-efficiency and high-precision . In the field of laser cooling or the atom nano-lithography, our studies provide potential applications.

  2. Subwavelength atom localization via coherent population trapping

    International Nuclear Information System (INIS)

    Agarwal, G S; Kapale, K T

    2006-01-01

    We present an atom localization scheme based on coherent population trapping. We consider atomic transitions in a Lambda configuration where the control field is a standing-wave field. The probe field and the control field produce coherence between the two ground states and prepare the atom in a pure state. We show that the population in one of the ground states has the same fringe pattern as produced by a Fabry-Perot interferometer and thus measurement of this population would localize the atom. Interestingly enough the role of the cavity finesse is played by the ratio of the intensities of the pump and probe. This is in fact the reason for obtaining extreme subwavelength localization

  3. Localization of atomic ensembles via superfluorescence

    International Nuclear Information System (INIS)

    Macovei, Mihai; Evers, Joerg; Keitel, Christoph H.; Zubairy, M. Suhail

    2007-01-01

    The subwavelength localization of an ensemble of atoms concentrated to a small volume in space is investigated. The localization relies on the interaction of the ensemble with a standing wave laser field. The light scattered in the interaction of the standing wave field and the atom ensemble depends on the position of the ensemble relative to the standing wave nodes. This relation can be described by a fluorescence intensity profile, which depends on the standing wave field parameters and the ensemble properties and which is modified due to collective effects in the ensemble of nearby particles. We demonstrate that the intensity profile can be tailored to suit different localization setups. Finally, we apply these results to two localization schemes. First, we show how to localize an ensemble fixed at a certain position in the standing wave field. Second, we discuss localization of an ensemble passing through the standing wave field

  4. Quantum localization of the kicked rydberg atom

    Science.gov (United States)

    Yoshida; Reinhold; Burgdorfer

    2000-03-20

    We investigate the quantum localization of the one-dimensional Rydberg atom subject to a unidirectional periodic train of impulses. For high frequencies of the train the classical system becomes chaotic and leads to fast ionization. By contrast, the quantum system is found to be remarkably stable. We find this quantum localization to be directly related to the existence of "scars" of the unstable periodic orbits of the system. The localization length is given by the energy excursion along the periodic orbits.

  5. Localization of Cold Atoms in State-Dependent Optical Lattices via a Rabi Pulse

    International Nuclear Information System (INIS)

    Horstmann, Birger; Duerr, Stephan; Roscilde, Tommaso

    2010-01-01

    We propose a novel realization of Anderson localization in nonequilibrium states of ultracold atoms in an optical lattice. A Rabi pulse transfers part of the population to a different internal state with infinite effective mass. These frozen atoms create a quantum superposition of different disorder potentials, localizing the mobile atoms. For weakly interacting mobile atoms, Anderson localization is obtained. The localization length increases with increasing disorder and decreasing interaction strength, contrary to the expectation for equilibrium localization.

  6. Optical perturbation of atoms in weak localization

    Science.gov (United States)

    Yedjour, A.

    2018-01-01

    We determine the microscopic transport parameters that are necessary to describe the diffusion process of the atomic gas in optical speckle. We use the self-consistent theory to calculate the self-energy of the atomic gas. We compute the spectral function numerically by an average over disorder realizations in terms of the Greens function. We focus mainly on the behaviour of the energy distribution of the atoms to estimate a correction to the mobility edge. Our results show that the energy distribution of the atoms locates the mobility edge position under the disorder amplitude. This behaviour changes for each disorder parameter. We conclude that the disorder amplitude potential induced modification of the energy distribution of the atoms that plays a major role for the prediction of the mobility edge.

  7. Strong Anderson localization in cold atom quantum quenches

    OpenAIRE

    Micklitz, T.; Müller, C. A.; Altland, A.

    2013-01-01

    Signatures of strong Anderson localization in the momentum distribution of a cold atom cloud after a quantum quench are studied. We consider a quasi one-dimensional cloud initially prepared in a well defined momentum state, and expanding for some time in a disorder speckle potential. Anderson localization leads to a formation of a coherence peak in the \\emph{forward} scattering direction (as opposed to the common weak localization backscattering peak). We present a microscopic, and fully time...

  8. Strong Anderson localization in cold atom quantum quenches.

    Science.gov (United States)

    Micklitz, T; Müller, C A; Altland, A

    2014-03-21

    Signatures of Anderson localization in the momentum distribution of a cold atom cloud after a quantum quench are studied. We consider a quasi-one-dimensional cloud initially prepared in a well-defined momentum state, and expanding for some time in a disorder speckle potential. Quantum interference generates a peak in the forward scattering amplitude which, unlike the common weak localization backscattering peak, is a signature of strong Anderson localization. We present a nonperturbative, and fully time resolved description of the phenomenon, covering the entire diffusion-to-localization crossover. Our results should be observable by present day experiments.

  9. Matter-wave localization in disordered cold atom lattices.

    Science.gov (United States)

    Gavish, Uri; Castin, Yvan

    2005-07-08

    We propose to observe Anderson localization of ultracold atoms in the presence of a random potential made of atoms of another species or spin state and trapped at the nodes of an optical lattice, with a filling factor less than unity. Such systems enable a nearly perfect experimental control of the disorder, while the possibility of modeling the scattering potentials by a set of pointlike ones allows an exact theoretical analysis. This is illustrated by a detailed analysis of the one-dimensional case.

  10. Construction of localized atomic wave packets

    International Nuclear Information System (INIS)

    Ranjani, S Sree; Kapoor, A K; Panigrahi, P K

    2010-01-01

    It is shown that highly localized solitons can be created in lower dimensional Bose-Einstein condensates (BECs), trapped in a regular harmonic trap, by temporally varying the trap frequency. A BEC confined in such a trap can be effectively used to construct a pulsed atomic laser emitting coherent atomic wave packets. In addition to having a complete control over the spatio-temporal dynamics of the solitons, we can separate the equation governing the Kohn mode (centre of mass motion). We investigate the effect of the temporal modulation of the trap frequency on the spatio-temporal dynamics of the bright solitons and also on the Kohn mode. The dynamics of the solitons and the variations in the Kohn mode with time are compared with those in a BEC confined in a trap with unmodulated trap frequency.

  11. Local atomic structure of α-Pu

    International Nuclear Information System (INIS)

    Espinosa, F. J.; Villella, P.; Lashley, J. C.; Conradson, S. D.; Cox, L. E.; Martinez, R.; Martinez, B.; Morales, L.; Terry, J.; Pereyra, R. A.

    2001-01-01

    The local atomic structure of α-Pu was investigated using x-ray absorption fine structure (XAFS) spectroscopy. XAFS spectra were obtained for a zone-refined α-Pu and the results were compared to 32-year-old and Ce-doped (0.34 at.%) samples. X-ray diffraction (XRD) patterns were also measured for the zone-refined and 32-year-old materials. The extent of the Bragg peaks showed that amorphization of the 32-year-old sample had not occurred despite the prolonged exposure to self-radiation. Analogous to metastable δ-Pu alloys, the local atomic structure around Pu for the zone-refined material shows the possible presence of noncrystallographic Pu-Pu distances. Conversely, the Ce and the 32-year-old sample show no evidence for such noncrystallographic distances. Disorder in the Pu local environment was found to be impurity dependent. The Ce-doped sample presented a larger Pu-Pu nearest neighbor disorder than the aged sample, although the total amount of Am, U, and He impurities was actually higher in the aged sample. The local environment around U and Ce impurities is consistent with these elements being in substitutional lattice sites. In addition, U and Ce do not introduce significant lattice distortion to their nearest neighbors. This is consistent with disorder being more related to the perturbation of the coupling between the electronic and crystal structure, or the Peierls--Jahn-Teller distortion that generates the monoclinic α-Pu structure, and less to strain fields produced in the vicinity of the impurities

  12. Polarization-gradient laser cooling as a way to create strongly localized structures for atom lithography

    International Nuclear Information System (INIS)

    Prudnikov, O. N.; Taichenachev, A. V.; Tumaikin, A. M.; Yudin, V. I.

    2007-01-01

    Generally, conditions for deep sub-Doppler laser cooling do not match conditions for strong atomic localization, that takes place in a deeper optical potential and leads to higher temperature. Moreover, for a given detuning in a deep optical potential the secular approximation, which is frequently used for a quantum description of laser cooling, fails. Here we investigate the atomic localization in optical potential, using a full quantum approach for atomic density matrix beyond the secular approximation. It is shown that laser cooling in a deep optical potential, created by a light field with polarization gradients, can be used as an alternative method for the formation of high contrast spatially localized structures of atoms for the purposes of atom lithography and atomic nanofabrication. Finally, we analyze possible limits for the width and contrast of localized atomic structures that can be reached in this type of light mask

  13. Two-dimensional atom localization via probe absorption in a four-level atomic system

    International Nuclear Information System (INIS)

    Wang Zhi-Ping; Ge Qiang; Ruan Yu-Hua; Yu Ben-Li

    2013-01-01

    We have investigated the two-dimensional (2D) atom localization via probe absorption in a coherently driven four-level atomic system by means of a radio-frequency field driving a hyperfine transition. It is found that the detecting probability and precision of 2D atom localization can be significantly improved via adjusting the system parameters. As a result, our scheme may be helpful in laser cooling or the atom nano-lithography via atom localization

  14. Extreme sub-wavelength atom localization via coherent population trapping

    OpenAIRE

    Agarwal, Girish S.; Kapale, Kishore T.

    2005-01-01

    We demonstrate an atom localization scheme based on monitoring of the atomic coherences. We consider atomic transitions in a Lambda configuration where the control field is a standing wave field. The probe field and the control field produce coherence between the two ground states. We show that this coherence has the same fringe pattern as produced by a Fabry-Perot interferometer and thus measurement of the atomic coherence would localize the atom. Interestingly enough the role of the cavity ...

  15. Resonance fluorescence based two- and three-dimensional atom localization

    Science.gov (United States)

    Wahab, Abdul; Rahmatullah; Qamar, Sajid

    2016-06-01

    Two- and three-dimensional atom localization in a two-level atom-field system via resonance fluorescence is suggested. For the two-dimensional localization, the atom interacts with two orthogonal standing-wave fields, whereas for the three-dimensional atom localization, the atom interacts with three orthogonal standing-wave fields. The effect of the detuning and phase shifts associated with the corresponding standing-wave fields is investigated. A precision enhancement in position measurement of the single atom can be noticed via the control of the detuning and phase shifts.

  16. Potential roughness near lithographically fabricated atom chips

    DEFF Research Database (Denmark)

    Krüger, Peter; Andersson, L. M.; Wildermuth, Stefan

    2007-01-01

    Potential roughness has been reported to severely impair experiments in magnetic microtraps. We show that these obstacles can be overcome as we measure disorder potentials that are reduced by two orders of magnitude near lithographically patterned high-quality gold layers on semiconductor atom chip...

  17. Localizing gravitational wave sources with single-baseline atom interferometers

    Science.gov (United States)

    Graham, Peter W.; Jung, Sunghoon

    2018-02-01

    Localizing sources on the sky is crucial for realizing the full potential of gravitational waves for astronomy, astrophysics, and cosmology. We show that the midfrequency band, roughly 0.03 to 10 Hz, has significant potential for angular localization. The angular location is measured through the changing Doppler shift as the detector orbits the Sun. This band maximizes the effect since these are the highest frequencies in which sources live for several months. Atom interferometer detectors can observe in the midfrequency band, and even with just a single baseline they can exploit this effect for sensitive angular localization. The single-baseline orbits around the Earth and the Sun, causing it to reorient and change position significantly during the lifetime of the source, and making it similar to having multiple baselines/detectors. For example, atomic detectors could predict the location of upcoming black hole or neutron star merger events with sufficient accuracy to allow optical and other electromagnetic telescopes to observe these events simultaneously. Thus, midband atomic detectors are complementary to other gravitational wave detectors and will help complete the observation of a broad range of the gravitational spectrum.

  18. Semiempirical potentials for positron scattering by atoms

    Energy Technology Data Exchange (ETDEWEB)

    Assafrao, Denise; Walters, H. R. J.; Arretche, Felipe; Dutra, Adriano; Mohallem, J. R. [Departamento de Fisica, Universidade Federal do Espirito Santo, 29075-910, Vitoria, ES (Brazil); Department of Applied Mathematics and Theoretical Physics, Queen' s University, Belfast, BT7 1NN (United Kingdom); Departamento de Fisica, Universidade do Estado de Santa Catarina, 89223-100, Joinville, SC (Brazil); Laboratorio de Atomos e Moleculas Especiais, Departamento de Fisica, ICEx, Universidade Federal de Minas Gerais, PO Box 702, 30123-970, Belo Horizonte, MG (Brazil)

    2011-08-15

    We report calculations of differential and integral cross sections for positron scattering by noble gas and alkaline-earth atoms within the same methodology. The scattering potentials are constructed by scaling adiabatic potentials so that their minima coincide with the covalent radii of the target atoms. Elastic differential and integral cross sections are calculated for Ne, Ar, Be, and Mg, and the results are very close to experimental and best theoretical data. Particularly, elastic differential cross sections for Be and Mg at low energies are reported.

  19. Light localization in cold and dense atomic ensemble

    International Nuclear Information System (INIS)

    Sokolov, Igor

    2017-01-01

    We report on results of theoretical analysis of possibilities of light strong (Anderson) localization in a cold atomic ensemble. We predict appearance of localization in dense atomic systems in strong magnetic field. We prove that in absence of the field the light localization is impossible. (paper)

  20. Atom localization via controlled spontaneous emission in a five-level atomic system

    International Nuclear Information System (INIS)

    Wang Zhiping; Yu Benli; Zhu Jun; Cao Zhigang; Zhen Shenglai; Wu Xuqiang; Xu Feng

    2012-01-01

    We investigate the one- and two-dimensional atom localization behaviors via spontaneous emission in a coherently driven five-level atomic system by means of a radio-frequency field driving a hyperfine transition. It is found that the detecting probability and precision of atom localization behaviors can be significantly improved via adjusting the system parameters. More importantly, the two-dimensional atom localization patterns reveal that the maximal probability of finding an atom within the sub-wavelength domain of the standing waves can reach unity when the corresponding conditions are satisfied. As a result, our scheme may be helpful in laser cooling or the atom nano-lithography via atom localization. - Highlights: ► One- and two-dimensional atom localization behaviors via spontaneous emission in five-level atoms are investigated. ► An assisting radio-frequency field is used to control the atom localization behaviors. ► High-precision and high-resolution two-dimensional atom localization can be realized in this scheme.

  1. Interaction potential for two different atoms

    International Nuclear Information System (INIS)

    Kuzmichev, V.E.; Peresypkin, V.V.

    1991-01-01

    Using the rigorous approach to the nonrelativistic four Coulomb particle problem the interaction potentials between an ordinary hydrogen and muonic-hydrogen atoms at large: R>a e +a μ (1), and intermediate: a e >R>>a μ (2) distances, where a e and a μ are the Bohr radii, are calculated in the adiabatic approximation. The van der Waals potential constants in the region (1) and an explicit potential form in the region (2) taking into account both the polarization effects and the electron screening corrections are determined. 10 refs

  2. Manipulating localized molecular orbitals by single-atom contacts.

    Science.gov (United States)

    Wang, Weihua; Shi, Xingqiang; Lin, Chensheng; Zhang, Rui Qin; Minot, Christian; Van Hove, Michel A; Hong, Yuning; Tang, Ben Zhong; Lin, Nian

    2010-09-17

    We have fabricated atom-molecule contacts by attachment of single Cu atoms to terpyridine side groups of bis-terpyridine tetra-phenyl ethylene molecules on a Cu(111) surface. By means of scanning tunneling microscopy, spectroscopy, and density functional calculations, we have found that, due to the localization characteristics of molecular orbitals, the Cu-atom contact modifies the state localized at the terpyridine side group which is in contact with the Cu atom but does not affect the states localized at other parts of the molecule. These results illustrate the contact effects at individual orbitals and offer possibilities to manipulate orbital alignments within molecules.

  3. Intrinsic localized modes in arrays of atomic-molecular Bose-Einstein condensates

    International Nuclear Information System (INIS)

    Abdullaev, F.Kh.; Konotop, V.V.

    2003-01-01

    The existence of strongly localized matter solitons, intrinsic localized modes (ILM's), in an array of atomic-molecular Bose-Einstein condensates (AMBEC's) is shown. The theory is based on the Wannier function expansion of the system order parameter and predicts the possibility of strong localization of the atomic and molecular components whose relative populations are determined by the Raman detuning parameter and by the atom-molecule conversion rate. ILM's can possess different symmetries and spatial distributions of the components. In this context AMBEC arrays can be viewed as potential compressors and separators of atomic and molecular condensates

  4. Measurement of Spectral Functions of Ultracold Atoms in Disordered Potentials

    Science.gov (United States)

    Volchkov, Valentin V.; Pasek, Michael; Denechaud, Vincent; Mukhtar, Musawwadah; Aspect, Alain; Delande, Dominique; Josse, Vincent

    2018-02-01

    We report on the measurement of the spectral functions of noninteracting ultracold atoms in a three-dimensional disordered potential resulting from an optical speckle field. Varying the disorder strength by 2 orders of magnitude, we observe the crossover from the "quantum" perturbative regime of low disorder to the "classical" regime at higher disorder strength, and find an excellent agreement with numerical simulations. The method relies on the use of state-dependent disorder and the controlled transfer of atoms to create well-defined energy states. This opens new avenues for experimental investigations of three-dimensional Anderson localization.

  5. The Potentialities of the Atomic Bomb

    Energy Technology Data Exchange (ETDEWEB)

    Meade, Roger Allen [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Bradbury, Norris E. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-02-07

    In January 1949, Norris Bradbury gave a lecture at the National War College which summarized the progress Los Alamos had made since the end of the war. The transcript of the talk was filed and forgotten until it surfaced fifty years later. It is, perhaps, one of the best summaries of the state of the United States nuclear weapons program in 1949. It is also evidence of how Bradbury saw the future of atomic weapons. It is presented in full, with minor editing, and begins as follows: Since the first use of an atomic bomb on August 5 [sic], 1945, over the city of Hiroshima, Japan, there has been a continual flood of speculation and discussion concerning the effect of this new weapon on military technology. Much of this speculation and discussion has been intelligent and fruitful; much, I regret to say, has had neither of these characteristics. The enormity of the device, in terms of potential destruction and loss of life, and the practical necessity to surround the technical facts with full security restrictions have only combined to make the problem more difficult. At the same time, it is imperative that policymaking personnel in charge of long range national planning know the basic facts concerning atomic weapons and have these facts in a reasonable perspective. This document describes these potentialities in detail.

  6. Radial behavior of the average local ionization energies of atoms

    International Nuclear Information System (INIS)

    Politzer, P.; Murray, J.S.; Grice, M.E.; Brinck, T.; Ranganathan, S.

    1991-01-01

    The radial behavior of the average local ionization energy bar I(r) has been investigated for the atoms He--Kr, using ab initio Hartree--Fock atomic wave functions. bar I(r) is found to decrease in a stepwise manner with the inflection points serving effectively to define boundaries between electronic shells. There is a good inverse correlation between polarizability and the ionization energy in the outermost region of the atom, suggesting that bar I(r) may be a meaningful measure of local polarizabilities in atoms and molecules

  7. Measurement of Local Gravity via a Cold Atom Interferometer

    International Nuclear Information System (INIS)

    Zhou Lin; Xiong Zong-Yuan; Yang Wei; Tang Biao; Peng Wen-Cui; Wang Yi-Bo; Xu Peng; Wang Jin; Zhan Ming-Sheng

    2011-01-01

    We demonstrate a precision measurement of local gravity acceleration g in Wuhan by a compact cold atom interferometer. The atom interferometer is in vertical Mach—Zehnder configuration realized using a π/2 - π - π/2 Raman pulse sequence. Cold atoms were prepared in a magneto-optical trap, launched upward to form an atom fountain, and then coherently manipulated to interfere by stimulated Raman transition. Population signal vs Raman laser phase was recorded as interference fringes, and the local gravity was deduced from the interference signal. We have obtained a resolution of 7 × 10 −9 g after an integration time of 236s under the best vibrational environment conditions. The absolute g value was derived from the chirp rate with a difference of 1.5 × 10 −7 g compared to the gravity reference value. The tidal phenomenon was observed by continuously monitoring the local gravity over 123 h. (atomic and molecular physics)

  8. Subwavelength Localization of Atomic Excitation Using Electromagnetically Induced Transparency

    Directory of Open Access Journals (Sweden)

    J. A. Miles

    2013-09-01

    Full Text Available We report an experiment in which an atomic excitation is localized to a spatial width that is a factor of 8 smaller than the wavelength of the incident light. The experiment utilizes the sensitivity of the dark state of electromagnetically induced transparency (EIT to the intensity of the coupling laser beam. A standing-wave coupling laser with a sinusoidally varying intensity yields tightly confined Raman excitations during the EIT process. The excitations, located near the nodes of the intensity profile, have a width of 100 nm. The experiment is performed using ultracold ^{87}Rb atoms trapped in an optical dipole trap, and atomic localization is achieved with EIT pulses that are approximately 100 ns long. To probe subwavelength atom localization, we have developed a technique that can measure the width of the atomic excitations with nanometer spatial resolution.

  9. Resonance fluorescence microscopy via three-dimensional atom localization

    Science.gov (United States)

    Panchadhyayee, Pradipta; Dutta, Bibhas Kumar; Das, Nityananda; Mahapatra, Prasanta Kumar

    2018-02-01

    A scheme is proposed to realize three-dimensional (3D) atom localization in a driven two-level atomic system via resonance fluorescence. The field arrangement for the atom localization involves the application of three mutually orthogonal standing-wave fields and an additional traveling-wave coupling field. We have shown the efficacy of such field arrangement in tuning the spatially modulated resonance in all directions. Under different parametric conditions, the 3D localization patterns originate with various shapes such as sphere, sheets, disk, bowling pin, snake flute, flower vase. High-precision localization is achieved when the radiation field detuning equals twice the combined Rabi frequencies of the standing-wave fields. Application of a traveling-wave field of suitable amplitude at optimum radiation field detuning under symmetric standing-wave configuration leads to 100% detection probability even in sub-wavelength domain. Asymmetric field configuration is also taken into consideration to exhibit atom localization with appreciable precision compared to that of the symmetric case. The momentum distribution of the localized atoms is found to follow the Heisenberg uncertainty principle under the validity of Raman-Nath approximation. The proposed field configuration is suitable for application in the study of atom localization in an optical lattice arrangement.

  10. Efficient atom localization via probe absorption in an inverted-Y atomic system

    Science.gov (United States)

    Wu, Jianchun; Wu, Bo; Mao, Jiejian

    2018-06-01

    The behaviour of atom localization in an inverted-Y atomic system is theoretically investigated. For the atoms interacting with a weak probe field and several orthogonal standing-wave fields, their position information can be obtained by measuring the probe absorption. Compared with the traditional scheme, we couple the probe field to the transition between the middle and top levels. It is found that the probe absorption sensitively depends on the detuning and strength of the relevant light fields. Remarkably, the atom can be localized at a particular position in the standing-wave fields by coupling a microwave field to the transition between the two ground levels.

  11. Entangling two transportable neutral atoms via local spin exchange.

    Science.gov (United States)

    Kaufman, A M; Lester, B J; Foss-Feig, M; Wall, M L; Rey, A M; Regal, C A

    2015-11-12

    To advance quantum information science, physical systems are sought that meet the stringent requirements for creating and preserving quantum entanglement. In atomic physics, robust two-qubit entanglement is typically achieved by strong, long-range interactions in the form of either Coulomb interactions between ions or dipolar interactions between Rydberg atoms. Although such interactions allow fast quantum gates, the interacting atoms must overcome the associated coupling to the environment and cross-talk among qubits. Local interactions, such as those requiring substantial wavefunction overlap, can alleviate these detrimental effects; however, such interactions present a new challenge: to distribute entanglement, qubits must be transported, merged for interaction, and then isolated for storage and subsequent operations. Here we show how, using a mobile optical tweezer, it is possible to prepare and locally entangle two ultracold neutral atoms, and then separate them while preserving their entanglement. Ground-state neutral atom experiments have measured dynamics consistent with spin entanglement, and have detected entanglement with macroscopic observables; we are now able to demonstrate position-resolved two-particle coherence via application of a local gradient and parity measurements. This new entanglement-verification protocol could be applied to arbitrary spin-entangled states of spatially separated atoms. The local entangling operation is achieved via spin-exchange interactions, and quantum tunnelling is used to combine and separate atoms. These techniques provide a framework for dynamically entangling remote qubits via local operations within a large-scale quantum register.

  12. Application of GRID to Foreign Atom Localization in Single Crystals.

    Science.gov (United States)

    Karmann, A; Wesch, W; Weber, B; Börner, H G; Jentschel, M

    2000-01-01

    The application of GRID (Gamma Ray Induced Doppler broadening) spectroscopy to the localization of foreign atoms in single crystals is demonstrated on erbium in YAP. By the investigation of the Doppler broadened secondary γ line for two crystalline directions, the Er was determined to be localized on the Y site. Conditions for the nuclear parameters of the impurity atoms used for the application of GRID spectroscopy are discussed.

  13. High-precision atom localization via controllable spontaneous emission in a cycle-configuration atomic system.

    Science.gov (United States)

    Ding, Chunling; Li, Jiahua; Yu, Rong; Hao, Xiangying; Wu, Ying

    2012-03-26

    A scheme for realizing two-dimensional (2D) atom localization is proposed based on controllable spontaneous emission in a coherently driven cycle-configuration atomic system. As the spatial-position-dependent atom-field interaction, the frequency of the spontaneously emitted photon carries the information about the position of the atom. Therefore, by detecting the emitted photon one could obtain the position information available, and then we demonstrate high-precision and high-resolution 2D atom localization induced by the quantum interference between the multiple spontaneous decay channels. Moreover, we can achieve 100% probability of finding the atom at an expected position by choosing appropriate system parameters under certain conditions.

  14. Two-dimensional atom localization via Raman-driven coherence

    Energy Technology Data Exchange (ETDEWEB)

    Rahmatullah,; Qamar, Sajid, E-mail: sajid_qamar@comsats.edu.pk

    2014-02-07

    A scheme for two-dimensional (2D) atom localization via Raman-driven coherence in a four-level diamond-configuration system is suggested. The atom interacts with two orthogonal standing-wave fields where each standing-wave field is constructed from the superposition of the two-standing wave fields along the corresponding directions. Due to the position-dependent atom–field interaction, the frequency of the spontaneously emitted photon carries the position information about the atom. We investigate the effect of the detunings and phase shifts associated with standing-wave fields. Unique position information of the single atom is obtained by properly adjusting the system parameters. This is an extension of our previous proposal for one-dimensional atom localization via Raman-driven coherence.

  15. Scheme of 2-dimensional atom localization for a three-level atom via quantum coherence

    OpenAIRE

    Zafar, Sajjad; Ahmed, Rizwan; Khan, M. Khalid

    2013-01-01

    We present a scheme for two-dimensional (2D) atom localization in a three-level atomic system. The scheme is based on quantum coherence via classical standing wave fields between the two excited levels. Our results show that conditional position probability is significantly phase dependent of the applied field and frequency detuning of spontaneously emitted photons. We obtain a single localization peak having probability close to unity by manipulating the control parameters. The effect of ato...

  16. Local crystallography analysis for atomically resolved scanning tunneling microscopy images

    International Nuclear Information System (INIS)

    Lin, Wenzhi; Li, Qing; Belianinov, Alexei; Gai, Zheng; Baddorf, Arthur P; Pan, Minghu; Jesse, Stephen; Kalinin, Sergei V; Sales, Brian C; Sefat, Athena

    2013-01-01

    Scanning probe microscopy has emerged as a powerful and flexible tool for atomically resolved imaging of surface structures. However, due to the amount of information extracted, in many cases the interpretation of such data is limited to being qualitative and semi-quantitative in nature. At the same time, much can be learned from local atom parameters, such as distances and angles, that can be analyzed and interpreted as variations of local chemical bonding, or order parameter fields. Here, we demonstrate an iterative algorithm for indexing and determining atomic positions that allows the analysis of inhomogeneous surfaces. This approach is further illustrated by local crystallographic analysis of several real surfaces, including highly ordered pyrolytic graphite and an Fe-based superconductor FeTe 0.55 Se 0.45 . This study provides a new pathway to extract and quantify local properties for scanning probe microscopy images. (paper)

  17. Local functional derivative of the total energy and the shell structure in atoms and molecules

    NARCIS (Netherlands)

    Pino, R.; Markvoort, Albert. J.; Santen, van R.A.; Hilbers, P.A.J.

    2003-01-01

    The full and local Thomas–Fermi–Dirac energy functional derivatives are evaluated at Hartree–Fock densities for several atoms and molecules. These functions are interpreted as local chemical potentials and related mainly to kinetic energy functional derivatives. They are able to reveal the shell

  18. Potential harmonic expansion for atomic wave functions

    International Nuclear Information System (INIS)

    Fabre de la Ripelle, M.; Larsen, S.Y.

    1991-01-01

    One way to reduce the large degeneracy of the Hyperspherical Harmonic basis for solving few- and many-body bound state problems is to introduce an optimal basis truncation called the Potential Harmonic (PH) basis. Various PH truncation schemes are introduced, and their accuracies are evaluated in predicting the energies of the Helium and H - ground states , and the excited 2 1 S level of the Helium atom. It was found that the part of the PH basis that accounts for one-body correlations gives a better ground state energy for He than the Hartree-Fock approximation. When an orthogonal complement is introduced to the basis to account for e-e correlations, the error in the binding energy is found to be .00025 au and .00015 au for ground and excited helium, resp., and .00035 au for H - . Furthermore, the PH truncation is about 99.9% accurate in accounting for contributions coming from large values of the global angular momentum. This PH scheme is also much more accurate than previous versions based on the Faddeev equations. The present results indicate that the PH truncation can render the Hyperspherical Harmonic method useful for systems with N>3. (R.P.) 14 refs., 4 tabs

  19. Quantum degenerate atomic gases in controlled optical lattice potentials

    Science.gov (United States)

    Gemelke, Nathan D.

    2007-12-01

    Since the achievement of Bose Einstein condensation in cold atomic gases, mean-field treatments of the condensed phase have provided an excellent description for the static and dynamic properties observed in experiments. Recent experimental efforts have focused on studying deviations from mean-field behavior. I will describe work on two experiments which introduce controlled single particle degeneracies with time-dependent optical potentials, aiming to induce correlated motion and nontrivial statistics in the gas. In the first experiment, an optical lattice with locally rotating site potentials is produced to investigate fractional quantum Hall effects (FQHE) in rotating Bose gases. Here, the necessary gauge potential is provided by the rotating reference frame of the gas, which, in direct analogy to the electronic system, organizes single particle states into degenerate Landau levels. At low temperatures the repulsive interaction provided by elastic scattering is expected to produce ground states with structure nearly identical to those in the FQHE. I will discuss how these effects are made experimentally feasible by working at small particle numbers in the tight trapping potentials of an optical lattice, and present first results on the use of photoassociation to probe correlation in this system. In the second experiment, a vibrated optical lattice potential alters the single-particle dispersion underlying a condensed Bose gas and offers tailored phase-matching for nonlinear atom optical processes. I will demonstrate how this leads to parametric instability in the condensed gas, and draw analogy to an optical parametric oscillator operating above threshold.

  20. Performance and applications of the ORNL local electrode atom probe

    International Nuclear Information System (INIS)

    Miller, M.K.; Russell, K.F.

    2004-01-01

    Full text: The commercial introduction in 2003 of the local electrode atom probe (LEAP) developed by Imago Scientific Instruments has made dramatic, orders of magnitude improvements in the data acquisition rate and the size of the analyzed volume compared to previous types of three-dimensional atom probes and other scanning atom probes. This state-of-the-art instrument may be used for the analysis of traditional needle-shaped specimens and specimens fabricated from 'flat' specimens with focused ion beam (FIB) techniques. The advantage of this local electrode configuration is that significantly lower (∼50 %) standing and pulse voltages are required to produce the field strength required to field evaporate ions from the specimen. New high speed (200 kHz) pulse generators coupled with crossed delay line detectors and faster timing systems also enable significantly faster (up to 300 times) data acquisition rates to be achieved. This new design also permits a significantly larger field of view to be analyzed and results in data sets containing up to 10 8 atoms. In the local electrode atom probe, a ∼10-50 μm diameter aperture is typically positioned approximately one aperture diameter in front of the specimen. In order to accurately align the specimen to the aperture in the funnel-shaped electrode, the specimen is mounted on a three axis nanopositioning stage. An approximate alignment is performed while viewing the relative positions of the specimen and the local electrode with a pair of low magnification video cameras and then a pair of higher magnification video cameras attached to long range microscopes. The final alignment is performed with the use of the field evaporated ions from the specimen. A discussion on the alignment of the specimen with the local electrode, the effects of the fields on the specimen, and the effects of aperture size on aperture lifetime will be presented. The performance of the ORNL local electrode atom probe will be described. The

  1. Microscopic kaonic-atom optical potential in finite nuclei with Λ(1405) and Σ(1385) resonances

    International Nuclear Information System (INIS)

    Mizoguchi, Masaki; Hirenzaki, Satoru; Toki, Hiroshi

    1994-01-01

    We derive kaonic-atom optical potentials in finite nuclei microscopically by taking into account the K - NΛ(1405) and K - NΣ(1385) interactions. Using the microscopic optical potentials we solve kaonic atoms with the Klein-Gordon equation in momentum space and obtain the kaonic-atom level shifts and the widths. The experimental data are reproduced well. We discuss also phenomenological optical potentials and compare them with the microscopic ones. In addition, we derive optical potentials in the local-density approximation with the use of the finite-matter kaon self-energy. We find a similarity with the microscopic optical potential derived with finite geometry. (orig.)

  2. Cold atoms near surfaces: designing potentials by sculpturing wires

    International Nuclear Information System (INIS)

    Della Pietra, Leonardo; Aigner, Simon; Hagen, Christoph vom; Lezec, Henri J; Schmiedmayer, Joerg

    2005-01-01

    The magnetic trapping potentials for atoms on atom chips are determined by the current flow pattern in the chip wires. By modifying the wire shape using focused ion beam nano-machining we can design specialized current flow patterns and therefore micro-design the magnetic trapping potentials. We give designs for a barrier, a quantum dot, and a double well or double barrier and show preliminary experiments with ultra cold atoms in these designed potentials

  3. 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...

  4. Nanometer-scale optical traps using atomic state localization

    International Nuclear Information System (INIS)

    Yavuz, D. D.; Proite, N. A.; Green, J. T.

    2009-01-01

    We suggest a scheme where a laser beam forms an optical trap with a spatial size that is much smaller than the wavelength of light. The key idea is to combine a far-off-resonant dipole trap with a scheme that localizes an atomic excitation.

  5. Localized electronic states: the small radius potential approximation

    International Nuclear Information System (INIS)

    Steslicka, M.; Jurczyszyn, L.

    1984-09-01

    Using a quasi three-dimensional crystal model we investigate the localized electronic states, generated by the crystal surface covered by foreign atoms. Two such states are found in the first forbidden energy gap and, because of their localization properties, called the Tamm-like and adsorption-like states. Using the small radius potential approximation, the properties of both types of states were discussed in detail. (author)

  6. Dynamical localization in the 3-D kicked Rydberg atom

    International Nuclear Information System (INIS)

    Persson, E.; Yoshida, S.; Tong, X.-M.; Reinhold, C.; Burgdoerfer, J.

    2001-01-01

    Full text: The dynamical localization for the 3D periodically kicked Rydberg atom is analyzed. For the 1D kicked atom, earlier work shows dynamical localization as the quantum suppression of classically fast ionization associated with unbounded chaotic trajectories. The corresponding wave functions localize around unstable periodic orbits. For the experimental observation, the crucial question is the dependence of the dynamical localization on the dimension. As the first step, we simulate the full 3D evolution of an extreme parabolic initial state elongated in the direction of the unidirectional kicks. We compare this simulation with the 1D model and find signatures of localization also in 3D. We further examine the dependence of quantum localization on the parabolic quantum number of the initial state. In the limit of high kick frequencies, the origin of the localization can be understood in terms of Stark states in the average field. We discuss conditions for where an experimental observation of the localization is most likely. (author)

  7. Quantitative study of two- and three-dimensional strong localization of matter waves by atomic scatterers

    International Nuclear Information System (INIS)

    Antezza, Mauro; Castin, Yvan; Hutchinson, David A. W.

    2010-01-01

    We study the strong localization of atomic matter waves in a disordered potential created by atoms pinned at the nodes of a lattice, for both three-dimensional (3D) and two-dimensional (2D) systems. The localization length of the matter wave, the density of localized states, and the occurrence of energy mobility edges (for the 3D system), are numerically investigated as a function of the effective scattering length between the atomic matter wave and the pinned atoms. Both positive and negative matter wave energies are explored. Interesting features of the density of states are discovered at negative energies, where maxima in the density of bound states for the system can be interpreted in terms of bound states of a matter wave atom with a few pinned atomic scatterers. In 3D we found evidence of up to three mobility edges, one at positive energies, and two at negative energies, the latter corresponding to transitions between extended and localized bound states. In 2D, no mobility edge is found, and a rapid exponential-like increase of the localization length is observed at high energy.

  8. Dressed-state analysis of efficient two-dimensional atom localization in a four-level atomic system

    International Nuclear Information System (INIS)

    Wang, Zhiping; Yu, Benli

    2014-01-01

    We investigate two-dimensional atom localization via spontaneous emission in a four-level atomic system. It is found that the detection probability and precision of two-dimensional atom localization can be significantly improved due to the interference effect between the spontaneous decay channels and the dynamically induced quantum interference generated by the probe and composite fields. More importantly, a 100% probability of finding an atom within the sub-half-wavelength domain of the standing waves can be reached when the corresponding conditions are satisfied. As a result, our scheme may be helpful in laser cooling or atom nano-lithography via atom localization. (paper)

  9. Estimates for diffusion barriers and atomic potentials in MGO

    International Nuclear Information System (INIS)

    Skala, L.; Kenkre, V.M.

    1991-01-01

    In this paper, as part of a program of investigation of microwave sintering, self-consistent CNDO/2 calculations are presented for diffusion barriers and potentials for the motion of interstitial atoms and vacancies in MgO. Clusters of 30 atoms are used in the calculations. Activation energies, diffusion barriers, shape of the potentials and electron densities are obtained

  10. Local and non-local potentials for deuteron elastic scattering

    International Nuclear Information System (INIS)

    Ramirez, J.A.

    1976-01-01

    The nucleon--nucleus local potential (central and spin--orbit) and the deuteron--nucleus nonlocal potential (central, spin--orbit, spin--radial tensor) are calculated by the folding-model (FM). Simple analytic expressions are obtained for the nucleon--nucleus potential by the use of Gaussians to represent the nucleon--nucleus potential and the charge and mass densities of the target. The analytic expressions give qualitative descriptions of phenomenological nucleon--nucleus interactions. A systematic target--mass dependence of realistic local FM deueron potentials is also included. Local-equivalent, energy-dependent, deuteron potentials are obtained from the nonlocal FM deuteron potentials and the energy dependence of the local potential parameters are presented. The local FM deuteron potential is tested for 60 Ni(d,d) 60 Ni at E/sub α/ = 15 MeV by comparing the predictions of the FM potentials with data in which all five polarization moments were measured. A qualitative fit to the data is obtained, but it overestimates the volume integral of the central potential by 7%. Energy-dependence effects are estimated by evaluating the local-equivalent potentials at E/sub α/ = 30 MeV and comparing the predictions to the E/sub α/ = 15 MeV potentials. The energy dependence of the central potential dominates the angular dependence of all five observables while the energy dependence of the spin--orbit and tensor potentials produces only scale changes (approx. 3%) in the vector and tensor analyzing powers. The scattering formalism for a spin-1 on a spin-0 target nucleus, and a description of the coupled--channels computer code DDUNC1 which treats the spin--radial tensor potential exactly, are included

  11. Subwavelength atom localization via amplitude and phase control of the absorption spectrum-II

    OpenAIRE

    Kapale, Kishore T.; Zubairy, M. Suhail

    2005-01-01

    Interaction of the internal states of an atom with spatially dependent standing-wave cavity field can impart position information of the atom passing through it leading to subwavelength atom localization. We recently demonstrated a new regime of atom localization [Sahrai {\\it et al.}, Phys. Rev. A {\\bf 72}, 013820 (2005)], namely sub-half-wavelength localization through phase control of electromagnetically induced transparency. This regime corresponds to extreme localization of atoms within a...

  12. Quantum localization in the three-dimensional kicked Rydberg atom

    International Nuclear Information System (INIS)

    Persson, Emil; Yoshida, Shuhei; Burgdoerfer, Joachim; Tong, X.-M.; Reinhold, Carlos O.

    2003-01-01

    We study the three-dimensional (3D) unidirectionally kicked Rydberg atom. For parabolic initial states elongated in the direction of the kicks we show that the ionization of the quantum system is suppressed as compared to the classical counterpart and that the quantum wave function is localized along all degrees of freedom, whereas the classical system is globally diffusive. We discuss the connection to the previously studied one-dimensional (1D) model of the kicked Rydberg atom and verify that the 1D model is a good approximation to the 3D quantum case in the limiting case of the most elongated initial states. We further study the quantum phase-space distribution (Husimi distribution) of the eigenstates of the period-one time-evolution (Floquet) operator and show that the eigenstates are localized in phase space. For the most elongated parabolic initial state, we are able to identify the unstable periodic orbits around which Floquet states localize. We discuss the possibility of observing quantum localization in high Rydberg states in n>100

  13. Two-dimensional atom localization via two standing-wave fields in a four-level atomic system

    International Nuclear Information System (INIS)

    Zhang Hongtao; Wang Hui; Wang Zhiping

    2011-01-01

    We propose a scheme for the two-dimensional (2D) localization of an atom in a four-level Y-type atomic system. By applying two orthogonal standing-wave fields, the atoms can be localized at some special positions, leading to the formation of sub-wavelength 2D periodic spatial distributions. The localization peak position and number as well as the conditional position probability can be controlled by the intensities and detunings of optical fields.

  14. Detecting many-body-localization lengths with cold atoms

    Science.gov (United States)

    Guo, Xuefei; Li, Xiaopeng

    2018-03-01

    Considering ultracold atoms in optical lattices, we propose experimental protocols to study many-body-localization (MBL) length and criticality in quench dynamics. Through numerical simulations with exact diagonalization, we show that in the MBL phase the perturbed density profile following a local quench remains exponentially localized in postquench dynamics. The size of this density profile after long-time-dynamics defines a localization length, which tends to diverge at the MBL-to-ergodic transition as we increase the system size. The determined localization transition point agrees with previous exact diagonalization calculations using other diagnostics. Our numerical results provide evidence for violation of the Harris-Chayes bound for the MBL criticality. The critical exponent ν can be extracted from our proposed dynamical procedure, which can then be used directly in experiments to determine whether the Harris-Chayes-bound holds for the MBL transition. These proposed protocols to detect localization criticality are justified by benchmarking to the well-established results for the noninteracting three-dimensional Anderson localization.

  15. On the trends of Fukui potential and hardness potential derivatives in isolated atoms vs. atoms in molecules.

    Science.gov (United States)

    Bhattacharjee, Rituparna; Roy, Ram Kinkar

    2014-10-28

    In the present study, trends of electronic contribution to molecular electrostatic potential [Vel(r¯)(r=0)], Fukui potential [v(+)f|(r=0) and v(-)f|(r=0)] and hardness potential derivatives [Δ(+)h(k) and Δ(-)h(k)] for isolated atoms as well as atoms in molecules are investigated. The generated numerical values of these three reactivity descriptors in these two electronically different situations are critically analyzed through the relevant formalism. Values of Vel(r¯) (when r → 0, i.e., on the nucleus) are higher for atoms in molecules than that of isolated atoms. In contrast, higher values of v(+)|(r=0) and v(-)|(r=0) are observed for isolated atoms compared to the values for atoms in a molecule. However, no such regular trend is observed for the Δ(+)h(k) and Δ(-)h(k) values, which is attributed to the uncertainty in the Fukui function values of atoms in molecules. The sum of Fukui potential and the sum of hardness potential derivatives in molecules are also critically analyzed, which shows the efficacy of orbital relaxation effects in quantifying the values of these parameters. The chemical consequence of the observed trends of these descriptors in interpreting electron delocalization, electronic relaxation and non-negativity of atomic Fukui function indices is also touched upon. Several commonly used molecules containing carbon as well as heteroatoms are chosen to make the investigation more insightful.

  16. Comparison of universal potentials for atomic collisions in solids

    International Nuclear Information System (INIS)

    Cupini, E.; Ventura, A.

    1984-01-01

    Elastic collisions in solid of ions having kinetic energy greater than about ten eV are fairly well described by the binary collision approximation, where screened coulomb potentials are often used. The aim of the present work is to compare calculations based on the Moliere potential and on the more realistic Biersack-Ziegler potential for atomic collisions in solids having an atomic number between Z=6 and Z=79 with experimental data. A reasonable agreement with data can be obtained, in general, by means of both potentials provided that the screening lenght is suitably modified in the Moliere case, while no parameter adjustment is needed in the Biersack-Ziegler potential

  17. Local atomic structure inheritance in Ag50Sn50 melt

    International Nuclear Information System (INIS)

    Bai, Yanwen; Bian, Xiufang; Qin, Jingyu; Hu, Lina; Yang, Jianfei; Zhang, Kai; Zhao, Xiaolin; Yang, Chuncheng; Zhang, Shuo; Huang, Yuying

    2014-01-01

    Local structure inheritance signatures were observed during the alloying process of the Ag 50 Sn 50 melt, using high-temperature X-ray diffraction and ab initio molecular dynamics simulations. The coordination number N m around Ag atom is similar in the alloy and in pure Ag melts (N m  ∼ 10), while, during the alloying process, the local structure around Sn atoms rearranges. Sn-Sn covalent bonds were substituted by Ag-Sn chemical bonds, and the total coordination number around Sn increases by about 70% as compared with those in the pure Sn melt. Changes in the electronic structure of the alloy have been studied by Ag and Sn K-edge X-ray absorption spectroscopy, as well as by calculations of the partial density of states. We propose that a leading mechanism for local structure inheritance in Ag 50 Sn 50 is due to s-p dehybridization of Sn and to the interplay between Sn-s and Ag-d electrons

  18. Pseudo potentials and model potentials in atomic collisions

    International Nuclear Information System (INIS)

    Reyes, O.; Jouin, H.; Fuentealba, P.

    1988-01-01

    In this work, it is discussed the main differences between the use of pseudo-potentials and model potentials in collision problems . It is shown the potential energy curves for distinct systems obtained with both kinds of potentials. (A.C.A.S.) [pt

  19. Dynamic of cold-atom tips in anharmonic potentials

    Science.gov (United States)

    Menold, Tobias; Federsel, Peter; Rogulj, Carola; Hölscher, Hendrik; Fortágh, József

    2016-01-01

    Background: Understanding the dynamics of ultracold quantum gases in an anharmonic potential is essential for applications in the new field of cold-atom scanning probe microscopy. Therein, cold atomic ensembles are used as sensitive probe tips to investigate nanostructured surfaces and surface-near potentials, which typically cause anharmonic tip motion. Results: Besides a theoretical description of this anharmonic tip motion, we introduce a novel method for detecting the cold-atom tip dynamics in situ and real time. In agreement with theory, the first measurements show that particle interactions and anharmonic motion have a significant impact on the tip dynamics. Conclusion: Our findings will be crucial for the realization of high-sensitivity force spectroscopy with cold-atom tips and could possibly allow for the development of advanced spectroscopic techniques such as Q-control. PMID:28144505

  20. Calculation of the electric potential around two identical atoms or ions

    International Nuclear Information System (INIS)

    Salzmann, D.

    1994-01-01

    Problems of diatomic molecules and atom-atom collisions, in which two identical atoms take part, or nearest-neighbor interactions in hot plasmas require the computations of the electric potential and the electron charge distribution around such a two-centered object. The electric potential around two such identical atoms or ions fulfills special symmetry conditions. These symmetries include a cylindrical symmetry around the line connecting the centers of the two atoms and a reflection symmetry around the plane perpendicular to this line halfway between the two atoms. When the two atoms are far apart, the asymptotic behavior of the charge-state distribution and the potential are those of two separated isolated atoms each of which can be expanded into multipole components around its nucleus. We define a set of new functions T mk (y,y n ) Eq. (2.25), which connect the various multipole components of the electric potential to those of the electron charge distribution in such a two-identical-atom problem, and which take into account all the above symmetry conditions. The great advantage of these transformation functions is the fact that by accounting for the above symmetry conditions, the three-dimensional integration required for the computation of the local electric microfield directly from the Poisson equation is practically reduced to a one-dimensional one. It is shown that the use of these functions greatly reduces the complexity and computation times of problems in which two identical atoms are involved, particularly for high-Z atoms. Explicit exact formulas are given for the computation of the T mk functions. An example is given which illustrates the use of these functions in first-order perturbation theory. For this special class of problems the procedure presented here results in a closed recursive equation, in which the interatomic distance is the only free parameter

  1. Radiofrequency-dressed-state potentials for neutral atoms

    DEFF Research Database (Denmark)

    Hofferberth, S.; Lesanovsky, Igor; Fischer, B.

    2006-01-01

    Potentials for atoms can be created by external fields acting on properties such as magnetic moment, charge, polarizability, or by oscillating fields that couple internal states. The most prominent realization of the latter is the optical dipole potential formed by coupling ground and electronica......Potentials for atoms can be created by external fields acting on properties such as magnetic moment, charge, polarizability, or by oscillating fields that couple internal states. The most prominent realization of the latter is the optical dipole potential formed by coupling ground...... and electronically excited states of an atom with light. Here, we present an extensive experimental analysis of potentials derived from radiofrequency (RF) coupling of electronic ground states. The coupling is magnetic and the vector character allows the design of versatile microscopic state-dependent potential...... landscapes. Compared with standard magnetic trapping, we find no additional heating or (collisional) loss up to densities of 1015 atoms cm-3. We demonstrate robust evaporative cooling in RF potentials, which allows easy production of Bose-Einstein condensates in complex potentials. Altogether, this makes RF...

  2. Machine Learning Based Localization and Classification with Atomic Magnetometers

    Science.gov (United States)

    Deans, Cameron; Griffin, Lewis D.; Marmugi, Luca; Renzoni, Ferruccio

    2018-01-01

    We demonstrate identification of position, material, orientation, and shape of objects imaged by a Rb 85 atomic magnetometer performing electromagnetic induction imaging supported by machine learning. Machine learning maximizes the information extracted from the images created by the magnetometer, demonstrating the use of hidden data. Localization 2.6 times better than the spatial resolution of the imaging system and successful classification up to 97% are obtained. This circumvents the need of solving the inverse problem and demonstrates the extension of machine learning to diffusive systems, such as low-frequency electrodynamics in media. Automated collection of task-relevant information from quantum-based electromagnetic imaging will have a relevant impact from biomedicine to security.

  3. Photoionization of xenon below the atomic ionization potential

    International Nuclear Information System (INIS)

    Laporte, P.; Saile, V.; Reininger, R.; Asaf, U.; Steinberger, I.T.

    1982-10-01

    Experiments using monochromated synchrotron radiation revealed that for densities of the order of 10 19 atoms/cm 3 and more xenon exhibits a continuous photoresponse excitation spectrum below the atomic ionization potential (12.12 eV). The lower limit of the continuum is at about 11.10 eV, the energy difference between the ground state of the molecular ion Xe 2+ and that of the free atom. This is attributed to the Hornbeck-Molnar process occurring at the line wings as well as at the line centres. Dips appearing in the continuum very near to positions of atomic lines are discussed invoking the quasi-static theory. (orig.)

  4. Metal-Insulator Transition Revisited for Cold Atoms in Non-Abelian Gauge Potentials

    International Nuclear Information System (INIS)

    Satija, Indubala I.; Dakin, Daniel C.; Clark, Charles W.

    2006-01-01

    We discuss the possibility of realizing metal-insulator transitions with ultracold atoms in two-dimensional optical lattices in the presence of artificial gauge potentials. For Abelian gauges, such transitions occur when the magnetic flux penetrating the lattice plaquette is an irrational multiple of the magnetic flux quantum. Here we present the first study of these transitions for non-Abelian U(2) gauge fields. In contrast to the Abelian case, the spectrum and localization transition in the non-Abelian case is strongly influenced by atomic momenta. In addition to determining the localization boundary, the momentum fragments the spectrum. Other key characteristics of the non-Abelian case include the absence of localization for certain states and satellite fringes around the Bragg peaks in the momentum distribution and an interesting possibility that the transition can be tuned by the atomic momenta

  5. Intact Four-atom Organic Tetracation Stabilized by Charge Localization in the Gas Phase.

    Science.gov (United States)

    Yatsuhashi, Tomoyuki; Toyota, Kazuo; Mitsubayashi, Naoya; Kozaki, Masatoshi; Okada, Keiji; Nakashima, Nobuaki

    2016-10-05

    Several features distinguish intact multiply charged molecular cations (MMCs) from other species such as monocations and polycations: high potential energy, high electron affinity, a high density of electronic states with various spin multiplicities, and charge-dependent reactions. However, repulsive Coulombic interactions make MMCs quite unstable, and hence small organic MMCs are currently not readily available. Herein, we report that the isolated four-atom molecule diiodoacetylene survives after the removal of four electrons via tunneling. We show that the tetracation remains metastable towards dissociation because of the localization (91-95 %) of the positive charges on the terminal iodine atoms, ensuring minimum Coulomb repulsion between adjacent atoms as well as maximum charge-induced attractive dipole interactions between iodine and carbon. Our approach making use of iodines as the positively charged sites enables small organic MMCs to remain intact. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Calculations with the quasirelativistic local-spin-density-functional theory for high-Z atoms

    International Nuclear Information System (INIS)

    Guo, Y.; Whitehead, M.A.

    1988-01-01

    The generalized-exchange local-spin-density-functional theory (LSD-GX) with relativistic corrections of the mass velocity and Darwin terms has been used to calculate statistical total energies for the neutral atoms, the positive ions, and the negative ions for high-Z elements. The effect of the correlation and relaxation correction on the statistical total energy is discussed. Comparing the calculated results for the ionization potentials and electron affinities for the atoms (atomic number Z from 37 to 56 and 72 to 80) with experiment, shows that for the atoms rubidium to barium both the LSD-GX and the quasirelativistic LSD-GX, with self-interaction correction, Gopinathan, Whitehead, and Bogdanovic's Fermi-hole parameters [Phys. Rev. A 14, 1 (1976)], and Vosko, Wilk, and Nusair's correlation correction [Can. J. Phys. 58, 1200 (1980)], are very good methods for calculating ionization potentials and electron affinities. For the atoms hafnium to mercury the relativistic effect has to be considered

  7. Reconstruction of atomic effective potentials from isotropic scattering factors

    International Nuclear Information System (INIS)

    Romera, E.; Angulo, J.C.; Torres, J.J.

    2002-01-01

    We present a method for the approximate determination of one-electron effective potentials of many-electron systems from a finite number of values of the isotropic scattering factor. The method is based on the minimum cross-entropy technique. An application to some neutral ground-state atomic systems has been done within a Hartree-Fock framework

  8. Two-dimensional sub-half-wavelength atom localization via controlled spontaneous emission.

    Science.gov (United States)

    Wan, Ren-Gang; Zhang, Tong-Yi

    2011-12-05

    We propose a scheme for two-dimensional (2D) atom localization based on the controlled spontaneous emission, in which the atom interacts with two orthogonal standing-wave fields. Due to the spatially dependent atom-field interaction, the position probability distribution of the atom can be directly determined by measuring the resulting spontaneously emission spectrum. The phase sensitive property of the atomic system leads to quenching of the spontaneous emission in some regions of the standing-waves, which significantly reduces the uncertainty in the position measurement of the atom. We find that the frequency measurement of the emitted light localizes the atom in half-wavelength domain. Especially the probability of finding the atom at a particular position can reach 100% when a photon with certain frequency is detected. By increasing the Rabi frequencies of the driving fields, such 2D sub-half-wavelength atom localization can acquire high spatial resolution.

  9. Fourier synthesis of asymmetrical optical potentials for atoms

    International Nuclear Information System (INIS)

    Ritt, G.

    2007-01-01

    In this work a dissipationless asymmetrical optical potential for cold atoms was produced. In a first step a new type of optical lattice was generated, whose spatial periodicity only corresponds to a quarter of the wavelength of the light used for the generation. This corresponds to the half of the periodicity of a conventional optical lattice, which is formed by the light of the same wavelength. The generation of this new type of optical lattice was reached by the use of two degenerated raman transitions. Virtual processes occur, in which four photons are involved. In conventional optical lattices however virtual two-photon processes occur. By spatially superimposing this optical lattice with a conventional optical lattice an asymmetrical optical potential could be formed. By diffraction of a Bose Einstein condensate of rubidium atoms at the transient activated asymmetrical potential the asymmetrical structure was proven. (orig.)

  10. Effects of the fullerene (C{sub 60}) potential and position of the atom (A) on spectral characteristics of endohedral atoms A and C{sub 60}

    Energy Technology Data Exchange (ETDEWEB)

    Baltenkov, A S [Arifov Institute of Electronics, 100125 Tashkent (Uzbekistan); Becker, U [Fritz-Haber-Institute der Max-Planck-Gesellschaft, D-14195 Berlin (Germany); Manson, S T [Department of Physics and Astronomy, Georgia State University, Atlanta, GA 30303 (United States); Msezane, A Z, E-mail: arkbalt@mail.r, E-mail: becker@fhi-berlin.mpg.d, E-mail: manson@phy-astr.gsu.ed, E-mail: amsezane@cau.ed [Center for Theoretical Studies of Physical Systems, Clark Atlanta University, Atlanta, GA 30314 (United States)

    2010-06-14

    Within the framework of a model representing the potential of a C{sub 60} cage as a spherical electro-neutral layer U(r) formed by smeared carbon atoms, the effect of the details of the potential on spectral characteristics of atoms localized inside the fullerene shell has been studied. Using examples of encapsulated H and He atoms, it is shown that for potential shell thickness not exceeding 1.3-1.5 au, confinement resonance oscillations in the photoionization cross section weakly depend on the shape of the function U(r). With increasing width of the potential well, the confinement resonances in the energy dependence of the photoionization cross section disappear. In addition, it is demonstrated that displacing the doped atom from the centre of the cavity also diminishes the amplitude of the confinement resonance.

  11. Comparative studies of atomic independent-particle potentials

    International Nuclear Information System (INIS)

    Talman, J.D.; Ganas, P.S.; Green, A.E.S.

    1979-01-01

    A number of atomic properties are compared in various independent-particle models for atoms. The models studied are the Hartree-Fock method, a variationally optimized potential model, a parametrized analytic form of the same model, parametrized analytic models constructed to fit atomic energy levels, the so-called Hartree-Fock-Slater model, and the Xα model. The physical properties compared are single-particle energy levels, total energies, and dipole polarizabilities. The extent to which the virial theorem is satisfied in the different models is also considered. The atoms Be, Ne, Ar, Kr, and Xe and ions O v and Al iv hav been compared. The results show that the experimental properties can be well represented by several of the independent-particle models. Since it has been shown that the optimized potential models yield wavefunctions that are almost the same as Hartree-Fock wavefunctions, they provide a natural solution to the problem of extending the Hartree-Fock method to excited states

  12. Two-dimensional atom localization based on coherent field controlling in a five-level M-type atomic system.

    Science.gov (United States)

    Jiang, Xiangqian; Li, Jinjiang; Sun, Xiudong

    2017-12-11

    We study two-dimensional sub-wavelength atom localization based on the microwave coupling field controlling and spontaneously generated coherence (SGC) effect. For a five-level M-type atom, introducing a microwave coupling field between two upper levels and considering the quantum interference between two transitions from two upper levels to lower levels, the analytical expression of conditional position probability (CPP) distribution is obtained using the iterative method. The influence of the detuning of a spontaneously emitted photon, Rabi frequency of the microwave field, and the SGC effect on the CPP are discussed. The two-dimensional sub-half-wavelength atom localization with high-precision and high spatial resolution is achieved by adjusting the detuning and the Rabi frequency, where the atom can be localized in a region smaller thanλ/10×λ/10. The spatial resolution is improved significantly compared with the case without the microwave field.

  13. The role of fullerene shell upon stuffed atom polarization potential

    OpenAIRE

    Amusia, M. Ya.; Chernysheva, L. V.

    2015-01-01

    We have demonstrated that the polarization of the fullerene shell considerably alters the polarization potential of an atom, stuffed inside a fullerene. This essentially affects the electron elastic scattering phases as well as corresponding cross-sections. We illustrate the general trend by concrete examples of electron scattering by endohedrals of Neon and Argon. To obtain the presented results, we have suggested a simplified approach that permits to incorporate the effect of fullerenes pol...

  14. Localization of a two-level atom via the absorption spectrum

    International Nuclear Information System (INIS)

    Xu, Jun; Hu, Xiang-Ming

    2007-01-01

    We show that it is possible to localize a two-level atom as it passes through a standing-wave field by measuring the probe-field absorption. There is 50% detecting probability of the atom at the nodes of the standing-wave field in the subwavelength domain when the probe field is tuned resonant with the atomic transition

  15. Further localization studies of Co atoms diffused into silicon

    International Nuclear Information System (INIS)

    Dezsi, I.; Feher, S.; Forgacs, G.; Horvath, D.; Kotai, E.; Manuaba, A.; Mezey, G.; Molnar, B.; Nagy, D.L.; Zsoldos, E.

    1982-01-01

    57 Co atoms diffused at 1270 K for 1 h into single crystals of Si have a single Moessbauer line at (-0.059 +- 0.001) mm/s. Channelling studies show that 77% of the Co atoms occupy some substitutional sites. It is found that Co forms epitaxial CoSi 2 clusters in the Si lattice. (orig.)

  16. Further localization studies of Co atoms diffused into silicon

    International Nuclear Information System (INIS)

    Dezsi, I.; Feher, S.; Forgacs, Gy.; Horvath, D.; Kotai, E.; Manuaba, A.; Mezey, G.; Molnar, B.; Nagy, D.L.; Zsoldos, E.

    1981-01-01

    57 Co atoms diffused at 1270 K for 1 hour into single crystals of Si have a single Moessbauer line at -0.059+-0.001 mm/s. Channelling studies show 77 per cent of the Co atoms to occupy substitutional sites. It is found that Co forms epitaxial CoSi 2 clusters in the Si lattice. (author)

  17. Optical-potential model for electron-atom scattering

    International Nuclear Information System (INIS)

    Callaway, J.; Oza, D.H.

    1985-01-01

    It is proposed that the addition of a matrix optical potential to a close-coupling calculation should lead to improved results in studies of electron-atom scattering. This procedure is described with use of a pseudostate expansion to evaluate the optical potential. The integro-differential equations are solved by a linear-algebraic method. As a test case, applications are made to electron-hydrogen scattering, and the results are compared with those obtained by other calculational procedures, and with experiment

  18. Decoupling Action Potential Bias from Cortical Local Field Potentials

    Directory of Open Access Journals (Sweden)

    Stephen V. David

    2010-01-01

    Full Text Available Neurophysiologists have recently become interested in studying neuronal population activity through local field potential (LFP recordings during experiments that also record the activity of single neurons. This experimental approach differs from early LFP studies because it uses high impendence electrodes that can also isolate single neuron activity. A possible complication for such studies is that the synaptic potentials and action potentials of the small subset of isolated neurons may contribute disproportionately to the LFP signal, biasing activity in the larger nearby neuronal population to appear synchronous and cotuned with these neurons. To address this problem, we used linear filtering techniques to remove features correlated with spike events from LFP recordings. This filtering procedure can be applied for well-isolated single units or multiunit activity. We illustrate the effects of this correction in simulation and on spike data recorded from primary auditory cortex. We find that local spiking activity can explain a significant portion of LFP power at most recording sites and demonstrate that removing the spike-correlated component can affect measurements of auditory tuning of the LFP.

  19. Coulomb holes and correlation potentials in the helium atom

    International Nuclear Information System (INIS)

    Slamet, M.; Sahni, V.

    1995-01-01

    Thus, the asymptotic structure of the exchange-correlation potential W xc (r) of the work formalism is that of W x (r) which is (-1/r). We also detemine via the Kinoshita wave function the correlation potential μ c (r) of Kohn-Sham theory, which differs from W c (r) in that it also incorporates the effects of the correlation contribution to the kinetic energy. Consequently, it is less attractive than W c (r), but also has zero slope at the nucleus. However, as is known, the potential μ c (r) is nonmonotonic, since it goes positive within the atom, then becomes negative in the classically forbidden region, finally vanishing asymptotically as a negative function. Since the exchange potentials of the work formalism and Kohn-Sham theory are the same for this atom, and because W c (r) is strictly representative of Coulomb correlations, we attribute the nonmonotonicity and positiveness of the Kohn-Sham potential μ c (r) to the correlation kinetic energy. This conclusion is consistent with the result that the difference between the correlation energies determined within the work formalism from the dynamic Coulomb hole and Kohn-Sham theory is equal to the correlation contribution to the kinetic energy

  20. Localization of the relative position of two atoms induced by spontaneous emission

    International Nuclear Information System (INIS)

    Zheng, L.; Li, C.; Li, Y.; Sun, C.P.

    2005-01-01

    We reexamine the back-action of emitted photons on the wave packet evolution about the relative position of two cold atoms. We show that photon recoil resulting from the spontaneous emission can induce the localization of the relative position of the two atoms through the entanglement between the spatial motion of individual atoms and their emitted photons. The obtained result provides a more realistic model for the analysis of the environment-induced localization of a macroscopic object

  1. State-dependent fluorescence of neutral atoms in optical potentials

    Science.gov (United States)

    Martinez-Dorantes, M.; Alt, W.; Gallego, J.; Ghosh, S.; Ratschbacher, L.; Meschede, D.

    2018-02-01

    Recently we have demonstrated scalable, nondestructive, and high-fidelity detection of the internal state of 87Rb neutral atoms in optical dipole traps using state-dependent fluorescence imaging [M. Martinez-Dorantes, W. Alt, J. Gallego, S. Ghosh, L. Ratschbacher, Y. Völzke, and D. Meschede, Phys. Rev. Lett. 119, 180503 (2017), 10.1103/PhysRevLett.119.180503]. In this paper we provide experimental procedures and interpretations to overcome the detrimental effects of heating-induced trap losses and state leakage. We present models for the dynamics of optically trapped atoms during state-dependent fluorescence imaging and verify our results by comparing Monte Carlo simulations with experimental data. Our systematic study of dipole force fluctuations heating in optical traps during near-resonant illumination shows that off-resonant light is preferable for state detection in tightly confining optical potentials.

  2. Local Field Potentials: Myths and Misunderstandings

    Directory of Open Access Journals (Sweden)

    Oscar Herreras

    2016-12-01

    Full Text Available The intracerebral local field potential (LFP is a measure of brain activity that reflects the highly dynamic flow of information across neural networks. This is a composite signal that receives contributions from multiple neural sources, yet interpreting its nature and significance may be hindered by several confounding factors and technical limitations. By and large, the main factor defining the amplitude of LFPs is the geometry of the current sources, over and above the degree of synchronization or the properties of the media. As such, similar levels of activity may result in potentials that differ in several orders of magnitude in different populations. The geometry of these sources has been experimentally inaccessible until intracerebral high density recordings enabled the co-activating sources to be revealed. Without this information, it has proven difficult to interpret a century’s worth of recordings that used temporal cues alone, such as event or spike related potentials and frequency bands. As such, a collection of biophysically ill-founded concepts have been considered legitimate, which can now be corrected in the light of recent advances. The relationship of LFPs to their sources is often counterintuitive. For instance, most LFP activity is not local but remote, it may be larger further from rather than close to the source, the polarity does not define its excitatory or inhibitory nature, and the amplitude may increase when source’s activity is reduced. As technological developments foster the use of LFPs, the time is now ripe to raise awareness of the need to take into account spatial aspects of these signals and of the errors derived from neglecting to do so.

  3. The screening length of interatomic potential in atomic collisions

    International Nuclear Information System (INIS)

    Yamamura, Y.; Takeuchi, W.; Kawamura, T.

    1998-03-01

    In computer studies on the interaction of charged particle with solids, many authors treat the nuclear collision by the Thomas-Fermi screened Coulomb potential. For better agreement with experiment, the screening length is modified sometimes. We investigate the theoretical background for the correction factor of the screening length in the interatomic potential which can be deduced from two steps. The first step is to select the correction factor of an isolated atom so as to match the average radius of the Thomas-Fermi electron distribution with that of the Hartree-Fock electron distribution, where we use the Clementi and Roetti's table. The second step is to determine the correction factor of the screening length of the interatomic potential by using a combination rule. The correction factors obtained for the screening length are in good agreement with those determined by the computer analysis of the Impact Collision Ion Scattering Spectroscopy (ICISS) data. (author)

  4. Molecular dynamics simulation study of the influence of the lattice atom potential function upon atom ejection processes

    International Nuclear Information System (INIS)

    Harrison, D.E. Jr.; Webb, R.P.

    1982-01-01

    A molecular dynamics simulation has been used to investigate the sensitivity of atom ejection processes from a single-crystal target to changes in the atom-atom potential function. Four functions, three constructed from the Gibson potentials with Anderman's attractive well, and a fouth specifically developed for this investigation, were investigated in the Cu/Ar/sup +/ system over a range of ion energies from 1.0 to 10.0 kev with the KSE-B ion-atom potential. Well depths and widths also were varied. The calculations were done at normal incidence on the fcc (111) crystal orientation. Computed values were compared with experimental data where they exist. Sputtering yields, multimer yield ratios, layer yield ratios, and the ejected atom energy distribution vary systematically with the parameters of the atom-atom potential function. Calculations also were done with the modified Moliere function. Yields and other properties fall exactly into the positions predicted from the Born-Mayer function analysis. Simultaneous analysis of the ejected atom energy distribution and the ion energy dependence of the sputtering yield curve provides information about the parameters of both the wall and well portions of the atom-atom potential function

  5. On-the-Fly Machine Learning of Atomic Potential in Density Functional Theory Structure Optimization

    Science.gov (United States)

    Jacobsen, T. L.; Jørgensen, M. S.; Hammer, B.

    2018-01-01

    Machine learning (ML) is used to derive local stability information for density functional theory calculations of systems in relation to the recently discovered SnO2 (110 )-(4 ×1 ) reconstruction. The ML model is trained on (structure, total energy) relations collected during global minimum energy search runs with an evolutionary algorithm (EA). While being built, the ML model is used to guide the EA, thereby speeding up the overall rate by which the EA succeeds. Inspection of the local atomic potentials emerging from the model further shows chemically intuitive patterns.

  6. Sub-half-wavelength atom localization via two standing-wave fields

    International Nuclear Information System (INIS)

    Jin Luling; Sun Hui; Niu Yueping; Gong Shangqing

    2008-01-01

    We propose a scheme for sub-half-wavelength atom localization in a four-level ladder-type atomic system, which is coupled by two classical standing-wave fields. We find that one of the standing-wave fields can help in enhancing the localization precision, and the other is of crucial importance in increasing the detecting probability and leading sub-half-wavelength localization

  7. Quark model and equivalent local potential

    International Nuclear Information System (INIS)

    Takeuchi, Sachiko; Shimizu, Kiyotaka

    2002-01-01

    In this paper, we investigate the short-range repulsion given by the quark cluster model employing an inverse scattering problem. We find that the local potential which reproduces the same phase shifts as those given by the quark cluster model has a strong repulsion at short distances in the NN 1 S 0 channel. There, however, appears an attractive pocket at very short distances due to a rather weak repulsive behavior at very high energy. This repulsion-attractive-pocket structure becomes more manifest in the channel which has an almost forbidden state, ΣN(T=3/2) 3 S 1 . In order to see what kinds of effects are important to reproduce the short-range repulsion in the quark cluster model, we investigate the contribution coming from the one-gluon-exchange potential and the normalization separately. It is clarified that the gluon exchange constructs the short-range repulsion in the NN 1 S 0 while the quark Pauli-blocking effect governs the feature of the repulsive behavior in the ΣN(T=3/2) 3 S 1 channel

  8. High-efficiency one-dimensional atom localization via two parallel standing-wave fields

    International Nuclear Information System (INIS)

    Wang, Zhiping; Wu, Xuqiang; Lu, Liang; Yu, Benli

    2014-01-01

    We present a new scheme of high-efficiency one-dimensional (1D) atom localization via measurement of upper state population or the probe absorption in a four-level N-type atomic system. By applying two classical standing-wave fields, the localization peak position and number, as well as the conditional position probability, can be easily controlled by the system parameters, and the sub-half-wavelength atom localization is also observed. More importantly, there is 100% detecting probability of the atom in the subwavelength domain when the corresponding conditions are satisfied. The proposed scheme may open up a promising way to achieve high-precision and high-efficiency 1D atom localization. (paper)

  9. Local, atomic-level elastic strain measurements of metallic glass thin films by electron diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Ebner, C. [Physics of Nanostructured Materials, Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna (Austria); Sarkar, R. [Department of Materials Science and Engineering, School for Engineering of Matter Transport and Energy, Arizona State University, Tempe 85287 (United States); Rajagopalan, J. [Department of Materials Science and Engineering, School for Engineering of Matter Transport and Energy, Arizona State University, Tempe 85287 (United States); Department of Mechanical and Aerospace Engineering, School for Engineering of Matter Transport and Energy, Arizona State University, Tempe 85287 (United States); Rentenberger, C., E-mail: christian.rentenberger@univie.ac.at [Physics of Nanostructured Materials, Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna (Austria)

    2016-06-15

    A novel technique is used to measure the atomic-level elastic strain tensor of amorphous materials by tracking geometric changes of the first diffuse ring of selected area electron diffraction patterns (SAD). An automatic procedure, which includes locating the centre and fitting an ellipse to the diffuse ring with sub-pixel precision is developed for extracting the 2-dimensional strain tensor from the SAD patterns. Using this technique, atomic-level principal strains from micrometre-sized regions of freestanding amorphous Ti{sub 0.45}Al{sub 0.55} thin films were measured during in-situ TEM tensile deformation. The thin films were deformed using MEMS based testing stages that allow simultaneous measurement of the macroscopic stress and strain. The calculated atomic-level principal strains show a linear dependence on the applied stress, and good correspondence with the measured macroscopic strains. The calculated Poisson’s ratio of 0.23 is reasonable for brittle metallic glasses. The technique yields a strain accuracy of about 1×10{sup −4} and shows the potential to obtain localized strain profiles/maps of amorphous thin film samples. - Highlights: • A TEM method to measure elastic strain in metallic glass films is proposed. • Method is based on tracking geometric changes in TEM diffraction patterns. • An automatic procedure is developed for extracting the local strain tensor. • Atomic-level strain in amorphous TiAl film was analysed during in-situ deformation. • Capability of the method to obtain micrometer scale strain profiles/maps is shown.

  10. 2D atom localization in a four-level tripod system in laser fields

    OpenAIRE

    Ivanov, Vladimir; Rozhdestvensky, Yuri

    2012-01-01

    We propose a scheme for two-dimensional (2D) atom localization in a four-level tripod system under an influence of two orthogonal standing-wave fields. Position information of the atom is retained in the atomic internal states by an additional probe field either of a standing or of a running wave. It is shown that the localization factors depend crucially on the atom-field coupling that results in such spatial structures of populations as spikes, craters and waves. We demonstrate a high-preci...

  11. Localization of Matter Waves in Two-Dimensional Disordered Optical Potentials

    International Nuclear Information System (INIS)

    Kuhn, R.C.; Miniatura, C.; Delande, D.; Sigwarth, O.; Mueller, C.A.

    2005-01-01

    We consider ultracold atoms in 2D disordered optical potentials and calculate microscopic quantities characterizing matter wave quantum transport in the noninteracting regime. We derive the diffusion constant as a function of all relevant microscopic parameters and show that coherent multiple scattering induces significant weak localization effects. In particular, we find that even the strong localization regime is accessible with current experimental techniques and calculate the corresponding localization length

  12. Topology of local atomic environments: implications for magnetism and superconductivity

    International Nuclear Information System (INIS)

    Bennett, L.H.; Watson, R.E.; Pearson, W.B.

    1985-01-01

    Wigner-Seitz cells have been constructed, as a function of atomic size, for a number of transition-metal alloys (SmCo 5 etc.) and a disclination network has been obtained from these. Magnetism in these alloys can be related to the disclination lines, much like the superexchange paths familiar in the magnetism of salts

  13. Inelastic scattering and local heating in atomic gold wires

    DEFF Research Database (Denmark)

    Frederiksen, Thomas; Brandbyge, Mads; Lorente, N.

    2004-01-01

    We present a method for including inelastic scattering in a first-principles density-functional computational scheme for molecular electronics. As an application, we study two geometries of four-atom gold wires corresponding to two different values of strain and present results for nonlinear...

  14. Localized second-order optical potential for electron scattering in terms of imaginary-frequency susceptibilities

    International Nuclear Information System (INIS)

    Valone, S.M.; Truhlar, D.G.; Thirumialai, D.

    1982-01-01

    A local approximation to the second-order optical potential for elastic scattering of low-energy electrons from ground-state atoms is expressed in terms of the imaginary-frequency susceptibilities of the atom due to a point charge and to modified perturbing potentials. This provides a basis for the physically appealing concept of regarding the perturbation due to the projectile as having a position-dependent effective frequency associated with it. The result is extended to higher energies with the use of the concept of a local kinetic energy. With a semiclassical approximation the result reduces to a simple general form that should be useful for model potential studies of electron-atom and electron-molecule scattering. Alternatively, variational functionals for the susceptibilities can be used to calculate the approximate optical potential most rigorously without making effective-frequency, average-kinetic-energy, or semiclassical approximations. Intermediate levels of rigor are also possible

  15. Accuracy of the Hartree-Fock and local density approximations for electron densities: a study for light atoms

    International Nuclear Information System (INIS)

    Almbladh, C.-O.; Ekenberg, U.; Pedroza, A.C.

    1983-01-01

    The authors compare the electron densities and Hartree potentials in the local density and the Hartree-Fock approximations to the corresponding quantities obtained from more accurate correlated wavefunctions. The comparison is made for a number of two-electron atoms, Li, and for Be. The Hartree-Fock approximation is more accurate than the local density approximation within the 1s shell and for the spin polarization in Li, while the local density approximation is slightly better than the Hartree-Fock approximation for charge densities in the 2s shell. The inaccuracy of the Hartree-Fock and local density approximations to the Hartree potential is substantially smaller than the inaccuracy of the local density approximation to the ground-state exchange-correlation potential. (Auth.)

  16. High-precision two-dimensional atom localization via quantum interference in a tripod-type system

    International Nuclear Information System (INIS)

    Wang, Zhiping; Yu, Benli

    2014-01-01

    A scheme is proposed for high-precision two-dimensional atom localization in a four-level tripod-type atomic system via measurement of the excited state population. It is found that because of the position-dependent atom–field interaction, the precision of 2D atom localization can be significantly improved by appropriately adjusting the system parameters. Our scheme may be helpful in laser cooling or atom nanolithography via high-precision and high-resolution atom localization. (letter)

  17. Overview of Three-Dimensional Atomic-Resolution Holography and Imaging Techniques: Recent Advances in Local-Structure Science

    Science.gov (United States)

    Daimon, Hiroshi

    2018-06-01

    Local three-dimensional (3D) atomic arrangements without periodicity have not been able to be studied until recently. Recently, several holographies and related techniques have been developed to reveal the 3D atomic arrangement around specific atoms with no translational symmetry. This review gives an overview of these new local 3D atomic imaging techniques.

  18. Intensity-gradient induced Sisyphus cooling of a single atom in a localized hollow-beam trap

    International Nuclear Information System (INIS)

    Yin, Yaling; Xia, Yong; Ren, Ruimin; Du, Xiangli; Yin, Jianping

    2015-01-01

    In order to realize a convenient and efficient laser cooling of a single atom, we propose a simple and promising scheme to cool a single neutral atom in a blue-detuned localized hollow-beam trap by intensity-gradient induced Sisyphus cooling, and study the dynamic process of the intensity-gradient cooling of a single 87 Rb atom in the localized hollow-beam trap by using Monte-Carlo simulations. Our study shows that a single 87 Rb atom with a temperature of 120 μK from a magneto-optical trap (MOT) can be directly cooled to a final temperature of 4.64 μK in our proposed scheme. We also investigate the dependences of the cooling results on the laser detuning δ of the localized hollow-beam, the power RP 0 of the re-pumping laser beam, the sizes of both the localized hollow-beam and the re-pumping beam, and find that there is a pair of optimal cooling parameters (δ and RP 0 ) for an expected lowest temperature, and the cooling results strongly depend on the size of the re-pumping beam, but weakly depend on the size of the localized hollow-beam. Finally, we further study the cooling potential of our localized hollow-beam trap for the initial temperature of a single atom, and find that a single 87 Rb atom with an initial temperature of higher than 1 mK can also be cooled directly to about 6.6 μK. (paper)

  19. Subwavelength atom localization via quantum coherence in a three-level atomic system

    Energy Technology Data Exchange (ETDEWEB)

    Ghafoor, Fazal [Centre for Quantum Physics, COMSATS Institute of Information Technology, Islamabad (Pakistan)

    2011-12-15

    We propose a three-level atomic system where quantum coherence is generated by a classical standing-wave field coupled to the two upper excited decaying levels. Quantum coherence results in cancellation of the spontaneously emitted spectral lines depending on the choice of the phase of the standing wave. We exploit this phenomenon for precision measurement of the atomic position in the standing wave. Measurement of the conditional position probability distribution shows one to eight peaks per unit wavelength of the standing wave. Only one controllable parameter, that is, the phase of the driving standing wave, is enough to control these atomic positions. Along with the other results, the result of obtaining a single peak is remarkable as it enhances the efficiency of our system by a factor of 8.

  20. Subwavelength atom localization via quantum coherence in a three-level atomic system

    International Nuclear Information System (INIS)

    Ghafoor, Fazal

    2011-01-01

    We propose a three-level atomic system where quantum coherence is generated by a classical standing-wave field coupled to the two upper excited decaying levels. Quantum coherence results in cancellation of the spontaneously emitted spectral lines depending on the choice of the phase of the standing wave. We exploit this phenomenon for precision measurement of the atomic position in the standing wave. Measurement of the conditional position probability distribution shows one to eight peaks per unit wavelength of the standing wave. Only one controllable parameter, that is, the phase of the driving standing wave, is enough to control these atomic positions. Along with the other results, the result of obtaining a single peak is remarkable as it enhances the efficiency of our system by a factor of 8.

  1. Atom-partitioned multipole expansions for electrostatic potential boundary conditions

    Energy Technology Data Exchange (ETDEWEB)

    Lee, M., E-mail: michael.s.lee131.civ@mail.mil [Simulation Sciences Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005 (United States); Leiter, K. [Simulation Sciences Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005 (United States); Eisner, C. [Secure Mission Solutions, a Parsons Company (United States); Simulation Sciences Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005 (United States); Knap, J. [Simulation Sciences Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005 (United States)

    2017-01-01

    Applications such as grid-based real-space density functional theory (DFT) use the Poisson equation to compute electrostatics. However, the expected long tail of the electrostatic potential requires either the use of a large and costly outer domain or Dirichlet boundary conditions estimated via multipole expansion. We find that the oft-used single-center spherical multipole expansion is only appropriate for isotropic mesh domains such as spheres and cubes. In this work, we introduce a method suitable for high aspect ratio meshes whereby the charge density is partitioned into atomic domains and multipoles are computed for each domain. While this approach is moderately more expensive than a single-center expansion, it is numerically stable and still a small fraction of the overall cost of a DFT calculation. The net result is that when high aspect ratio systems are being studied, form-fitted meshes can now be used in lieu of cubic meshes to gain computational speedup.

  2. Tightly localized stationary pulses in a multilevel atomic system

    International Nuclear Information System (INIS)

    Liu, Xiong-Jun; Oh, C. H.; Liu, Xin; Liu, Zheng-Xin; Kwek, L. C.

    2007-01-01

    We show that the pulse matching phenomenon can be obtained in the general multilevel system with electromagnetically induced transparency. For this we find a different way to create tightly localized stationary pulses by using counterpropagating pump fields. The present process is a spatial compression of excitation so that it allows us to shape and further intensify the localized stationary pulses, without using standing waves of pump fields or spatially modulated pump fields

  3. Local atomic order in nanocrystalline Fe-based alloys obtained by mechanical alloying

    International Nuclear Information System (INIS)

    Jartych, E.

    2003-01-01

    Using the 57 Fe Moessbauer spectroscopy, a local atomic order in nanocrystalline alloys of iron with Al, Ni, W and Mo has been determined. Alloys were prepared by mechanical alloying method. Analysis of Moessbauer spectra was performed on the basis of the local environment model in terms of Warren-Cowley parameters. It was shown that impurity atoms are not randomly distributed in the volume of the first and the second co-ordination spheres of 57 Fe nuclei and they form clusters

  4. SOCIAL ANALYSES OF LOCAL GOVERNMENT POTENTIAL OF LOCAL COMMUNITIES

    Directory of Open Access Journals (Sweden)

    Александр Анатольевич Ткачев

    2014-01-01

    Full Text Available The article looks over the system of territorial public self-government as one of the most effective figures of existing local communities in the Russian municipalities. Problems of territorial self-government are analyzed from theoretical point of view and on this basis there are four groups of problems distinguished. The authors primarily focus their attention on the social group problems. Verification conducted sociological problems of the social unit, which currently prevent the formation of an effective system of territorial self-government at the municipal level. A sociologic analysis selector management social issue allows us to make conclusion about the current lack of efficient data support system for local public selector. Diagnostics confirmed existence of barriers of a social field of the organization of territorial public self-government.DOI: http://dx.doi.org/10.12731/2218-7405-2013-9-66

  5. The mystery of gold's chemical activity: local bonding, morphology and reactivity of atomic oxygen.

    Science.gov (United States)

    Baker, Thomas A; Liu, Xiaoying; Friend, Cynthia M

    2011-01-07

    Recently, gold has been intensely studied as a catalyst for key synthetic reactions. Gold is an attractive catalyst because, surprisingly, it is highly active and very selective for partial oxidation processes suggesting promise for energy-efficient "green" chemistry. The underlying origin of the high activity of Au is a controversial subject since metallic gold is commonly thought to be inert. Herein, we establish that one origin of the high activity for gold catalysis is the extremely reactive nature of atomic oxygen bound in 3-fold coordination sites on metallic gold. This is the predominant form of O at low concentrations on the surface, which is a strong indication that it is most relevant to catalytic conditions. Atomic oxygen bound to metallic Au in 3-fold sites has high activity for CO oxidation, oxidation of olefins, and oxidative transformations of alcohols and amines. Among the factors identified as important in Au-O interaction are the morphology of the surface, the local binding site of oxygen, and the degree of order of the oxygen overlayer. In this Perspective, we present an overview of both theory and experiments that identify the reactive forms of O and their associated charge density distributions and bond strengths. We also analyze and model the release of Au atoms induced by O binding to the surface. This rough surface also has the potential for O(2) dissociation, which is a critical step if Au is to be activated catalytically. We further show the strong parallels between product distributions and reactivity for O-covered Au at low pressure (ultrahigh vacuum) and for nanoporous Au catalysts operating at atmospheric pressure as evidence that atomic O is the active species under working catalytic conditions when metallic Au is present. We briefly discuss the possible contributions of oxidants that may contain intact O-O bonds and of the Au-metal oxide support interface in Au catalysis. Finally, the challenges and future directions for fully

  6. Copper atoms embedded in hexagonal boron nitride as potential catalysts for CO oxidation: A first-principles investigation

    KAUST Repository

    Liu, Xin

    2014-01-01

    We addressed the electronic structure of Cu atoms embedded in hexagonal boron nitride (h-BN) and their catalytic role in CO oxidation by first-principles-based calculations. We showed that Cu atoms prefer to bind directly with the localized defects on h-BN, which act as strong trapping sites for Cu atoms and inhibit their clustering. The strong binding of Cu atoms at boron vacancy also up-shifts the energy level of Cu-d states to the Fermi level and promotes the formation of peroxide-like intermediate. CO oxidation over Cu atoms embedded in h-BN would proceed through the Langmuir-Hinshelwood mechanism with the formation of a peroxide-like complex by reaction of coadsorbed CO and O2, with the dissociation of which the a CO2 molecule and an adsorbed O atom are formed. Then, the embedded Cu atom is regenerated by the reaction of another gaseous CO with the remnant O atom. The calculated energy barriers for the formation and dissociation of peroxide complex and regeneration of embedded Cu atoms are as low as 0.26, 0.11 and 0.03 eV, respectively, indicating the potential high catalytic performance of Cu atoms embedded in h-BN for low temperature CO oxidation. © the Partner Organisations 2014.

  7. Atom localization via phase and amplitude control of the driving field

    International Nuclear Information System (INIS)

    Ghafoor, Fazal; Qamar, Sajid; Zubairy, M. Suhail

    2002-01-01

    Control of amplitude and phase of the driving field in an atom-field interaction leads towards the strong line narrowing and quenching in the spontaneous emission spectrum. We exploit this fact for the atom localization scheme and achieve a much better spatial resolution in the conditional position probability distribution of the atom. Most importantly the quenching in the spontaneous emission manifests itself in reducing the periodicity in the conditional position probability distribution and hence the uncertainty in a particular position measurement of the single atom by a factor of 2

  8. Magnetic-field-driven localization of light in a cold-atom gas.

    Science.gov (United States)

    Skipetrov, S E; Sokolov, I M

    2015-02-06

    We discover a transition from extended to localized quasimodes for light in a gas of immobile two-level atoms in a magnetic field. The transition takes place either upon increasing the number density of atoms in a strong field or upon increasing the field at a high enough density. It has many characteristic features of a disorder-driven (Anderson) transition but is strongly influenced by near-field interactions between atoms and the anisotropy of the atomic medium induced by the magnetic field.

  9. Sub-half-wavelength localization of an atom via trichromatic phase control

    International Nuclear Information System (INIS)

    Xu Jun; Hu Xiangming

    2007-01-01

    We show that the trichromatic manipulation of the absorption spectrum leads to sub-half-wavelength atom localization. In particular, a three-level atom in the Λ configuration is considered, in which one transition is coupled by a trichromatic field with one sideband component being a standing-wave field while the other transition is probed by a weak monochromatic field. By varying the sum of relative phases of the sideband components of the trichromatic field to the central component, the atom is localized in either of the two half-wavelength regions with 50% detecting probability when the absorption spectrum is measured

  10. Sub-half-wavelength atom localization via phase control of a pair of bichromatic fields

    International Nuclear Information System (INIS)

    Xu Jun; Hu Xiangming

    2007-01-01

    We propose a scheme of atom localization based on the interaction of the atom in the Λ configuration with a strong bichromatic coupling field and a weak bichromatic probe field with equal frequency difference. One of the bichromatic coupling components is a standing-wave field, which imposes position information on the Rabi frequency. By varying the difference between the relative phases of the two bichromatic fields, the atom is localized in either of the two half-wavelength regions with 50% probability provided the population in the upper state is detected

  11. Distortion of Local Atomic Structures in Amorphous Ge-Sb-Te Phase Change Materials

    Science.gov (United States)

    Hirata, A.; Ichitsubo, T.; Guan, P. F.; Fujita, T.; Chen, M. W.

    2018-05-01

    The local atomic structures of amorphous Ge-Sb-Te phase-change materials have yet to be clarified and the rapid crystal-amorphous phase change resulting in distinct optical contrast is not well understood. We report the direct observation of local atomic structures in amorphous Ge2Sb2Te5 using "local" reverse Monte Carlo modeling dedicated to an angstrom-beam electron diffraction analysis. The results corroborated the existence of local structures with rocksalt crystal-like topology that were greatly distorted compared to the crystal symmetry. This distortion resulted in the breaking of ideal octahedral atomic environments, thereby forming local disordered structures that basically satisfied the overall amorphous structure factor. The crystal-like distorted octahedral structures could be the main building blocks in the formation of the overall amorphous structure of Ge-Sb-Te.

  12. Potential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalysts

    KAUST Repository

    Li, Shu-Long

    2017-10-27

    We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts. We show that clustering of Sc and Ti on g-C3N4 is thermodynamically impeded and that V, Cr, Mn, and Cu are much less susceptible to clustering than the other TM atoms under investigation. Strong bonding of the transition metal atoms in the cavities of g-C3N4 and high diffusion barriers together are responsible for single-atom fixation. Analysis of the CO oxidation process indicates that embedding of Cr and Mn in g-C3N4 gives rise to promising single-atom catalysts at low temperature.

  13. Potential of Transition Metal Atoms Embedded in Buckled Monolayer g-C3N4 as Single-Atom Catalysts

    KAUST Repository

    Li, Shu-Long; Kan, Xiang; Yin, Hui; Gan, Li-Yong; Schwingenschlö gl, Udo; Zhao, Yong

    2017-01-01

    We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts. We show that clustering of Sc and Ti on g-C3N4 is thermodynamically impeded and that V, Cr, Mn, and Cu are much less susceptible to clustering than the other TM atoms under investigation. Strong bonding of the transition metal atoms in the cavities of g-C3N4 and high diffusion barriers together are responsible for single-atom fixation. Analysis of the CO oxidation process indicates that embedding of Cr and Mn in g-C3N4 gives rise to promising single-atom catalysts at low temperature.

  14. Ionization potential depression in an atomic-solid-plasma picture

    Science.gov (United States)

    Rosmej, F. B.

    2018-05-01

    Exotic solid density matter such as heated hollow crystals allow extended material studies while their physical properties and models such as the famous ionization potential depression are presently under renewed controversial discussion. Here we develop an atomic-solid-plasma (ASP) model that permits ionization potential depression studies also for single and multiple core hole states. Numerical calculations show very good agreement with recently available data not only in absolute values but also for Z-scaled properties while currently employed methods fail. For much above solid density compression, the ASP model predicts increased K-edge energies that are related to a Fermi surface rising. This is in good agreement with recent quantum molecular dynamics simulations. For hot dense matter a quantum number dependent optical electron finite temperature ion sphere model is developed that fits well with line shift and line disappearance data from dense laser produced plasma experiments. Finally, the physical transparency of the ASP picture allows a critical discussion of current methods.

  15. Proposal for efficient two-dimensional atom localization using probe absorption in a microwave-driven four-level atomic system

    International Nuclear Information System (INIS)

    Ding Chunling; Li Jiahua; Yang Xiaoxue; Xiong Hao; Zhang Duo

    2011-01-01

    The behavior of two-dimensional (2D) atom localization is explored by monitoring the probe absorption in a microwave-driven four-level atomic medium under the action of two orthogonal standing-wave fields. Because of the position-dependent atom-field interaction, the information about the position of the atom can be obtained via the absorption measurement of the weak probe field. It is found that the localization behavior is significantly improved due to the joint quantum interference induced by the standing-wave and microwave-driven fields. Most importantly, the atom can be localized at a particular position and the maximal probability of finding the atom in one period of the standing-wave fields reaches unity by properly adjusting the system parameters. The proposed scheme may provide a promising way to achieve high-precision and high-resolution 2D atom localization.

  16. Properties of the localized field emitted from degenerate Λ-type atoms in photonic crystals

    International Nuclear Information System (INIS)

    Foroozani, N.; Golshan, M. M.; Mahjoei, M.

    2007-01-01

    The spontaneous emission from a degenerate Λ-type three-level atom, embedded in a photonic crystal, is studied. The emitted field, as a function of time and position, is calculated by solving the three coupled differential equations governing the amplitudes. We show that the spontaneously emitted field is characterized by three components (as in the case of two-level and V-type atoms): a localized part, a traveling part, and a t -3/2 decaying part. Our calculations indicate that under specific conditions the atoms do not emit propagating fields, while the localized field, having shorter localization length and time, is intensified. As a consequence, the population of the upper level, after a short period of oscillations, approaches a constant value. It is also shown that this steady value, under the same conditions, is much larger than its counterpart in V-type atoms

  17. Self-consistent-field calculations of atoms and ions using a modified local-density approximation

    International Nuclear Information System (INIS)

    Liberman, D.A.; Albritton, J.R.; Wilson, B.G.; Alley, W.E.

    1994-01-01

    Local-density-approximation calculations of atomic structure are useful for the description of atoms and ions in plasmas. The large number of different atomic configurations that exist in typical plasmas leads one to consider the expression of total energies in terms of a Taylor series in the orbital occupation numbers. Two schemes for computing the second derivative Taylor-series coefficients are given; the second, and better one, uses the linear response method developed by Zangwill and Soven [Phys. Rev. A 21, 1561 (1980)] for the calculation of optical response in atoms. A defect in the local-density approximation causes some second derivatives involving Rydberg orbitals to be infinite. This is corrected by using a modified local-density approximation that had previously been proposed [Phys. Rev. B 2, 244 (1970)

  18. Localization of metastable atom beams with optical standing waves: nanolithography at the heisenberg limit

    Science.gov (United States)

    Johnson; Thywissen; Dekker; Berggren; Chu; Younkin; Prentiss

    1998-06-05

    The spatially dependent de-excitation of a beam of metastable argon atoms, traveling through an optical standing wave, produced a periodic array of localized metastable atoms with position and momentum spreads approaching the limit stated by the Heisenberg uncertainty principle. Silicon and silicon dioxide substrates placed in the path of the atom beam were patterned by the metastable atoms. The de-excitation of metastable atoms upon collision with the surface promoted the deposition of a carbonaceous film from a vapor-phase hydrocarbon precursor. The resulting patterns were imaged both directly and after chemical etching. Thus, quantum-mechanical steady-state atom distributions can be used for sub-0.1-micrometer lithography.

  19. Local and non-local equivalent potentials for p-12C scattering

    International Nuclear Information System (INIS)

    Lovell, A.; Amos, K.

    2000-01-01

    A Newton-Sabatier fixed energy inversion scheme has been used to equate inherently non-local p- 12 C potentials at a variety of energies to pion threshold, with exactly phase equivalent local ones. Those energy dependent local potentials then have been recast in the form of non-local Frahn-Lemmer interactions

  20. Disorder-induced trapping versus Anderson localization in Bose-Einstein condensates expanding in disordered potentials

    International Nuclear Information System (INIS)

    Sanchez-Palencia, L; Clement, D; Lugan, P; Bouyer, P; Aspect, A

    2008-01-01

    We theoretically investigate the localization of an expanding Bose-Einstein condensate (BEC) with repulsive atom-atom interactions in a disordered potential. We focus on the regime where the initial inter-atomic interactions dominate over the kinetic energy and the disorder. At equilibrium in a trapping potential and for the considered small disorder, the condensate shows a Thomas-Fermi shape modified by the disorder. When the condensate is released from the trap, a strong suppression of the expansion is obtained in contrast to the situation in a periodic potential with similar characteristics. This effect crucially depends on both the momentum distribution of the expanding BEC and the strength of the disorder. For strong disorder as in the experiments reported by Clement et al 2005 Phys. Rev. Lett. 95 170409 and Fort et al 2005 Phys. Rev. Lett. 95 170410, the suppression of the expansion results from the fragmentation of the core of the condensate and from classical reflections from large modulations of the disordered potential in the tails of the condensate. We identify the corresponding disorder-induced trapping scenario for which large atom-atom interactions and strong reflections from single modulations of the disordered potential play central roles. For weak disorder, the suppression of the expansion signals the onset of Anderson localization, which is due to multiple scattering from the modulations of the disordered potential. We compute analytically the localized density profile of the condensate and show that the localization crucially depends on the correlation function of the disorder. In particular, for speckle potentials the long-range correlations induce an effective mobility edge in 1D finite systems. Numerical calculations performed in the mean-field approximation support our analysis for both strong and weak disorder

  1. Localization of atomic excitation beyond the diffraction limit using electromagnetically induced transparency

    Science.gov (United States)

    Miles, J. A.; Das, Diptaranjan; Simmons, Z. J.; Yavuz, D. D.

    2015-09-01

    We experimentally demonstrate the localization of excitation between hyperfine ground states of 87Rb atoms to as small as λ /13 -wide spatial regions. We use ultracold atoms trapped in a dipole trap and utilize electromagnetically induced transparency (EIT) for the atomic excitation. The localization is achieved by combining a spatially varying coupling laser (standing wave) with the intensity dependence of EIT. The excitation is fast (150 ns laser pulses) and the dark-state fidelity can be made higher than 94% throughout the standing wave. Because the width of the localized regions is much smaller than the wavelength of the driving light, traditional optical imaging techniques cannot resolve the localized features. Therefore, to measure the excitation profile, we use an autocorrelation-like method where we perform two EIT sequences separated by a time delay, during which we move the standing wave.

  2. Effects of an electric field on the confined hydrogen atom in a parabolic potential well

    International Nuclear Information System (INIS)

    Xie Wenfang

    2009-01-01

    Using the perturbation method, the confined hydrogen atom by a parabolic potential well is investigated. The binding energy of the confined hydrogen atom in a parabolic potential well is calculated as a function of the confined potential radius and as a function of the intensity of an applied electric field. It is shown that the binding energy of the confined hydrogen atom is highly dependent on the confined potential radius and the intensity of an applied electric field.

  3. Calculation of parameters of the interaction potential between excited alkali atoms and mercury atoms: The Cs*, Pr*-Hg interaction

    International Nuclear Information System (INIS)

    Glushkov, A.V.

    1994-01-01

    Based on the method of effective potential involving the new polarization interaction potential calculated from polarization diagrams of the perturbation theory in the Thomas-Fermi approximation, the main parameters of the interatomic potentials (equilibrium distances, potential well depth) are evaluated for a system consisting of an alkali atom in the ground and excited states and of a mercury atom. The results of calculations of quasi-molecular terms for the A-Hg system, where A = Na, Cs, Fr, are reported, some of which are obtained for the first time. A comparison is made with available experimental and theoretical data. 29 refs., 2 figs., 1 tab

  4. Subwavelength atom localization via amplitude and phase control of the absorption spectrum

    International Nuclear Information System (INIS)

    Sahrai, Mostafa; Tajalli, Habib; Kapale, Kishore T.; Zubairy, M. Suhail

    2005-01-01

    We propose a scheme for subwavelength localization of an atom conditioned upon the absorption of a weak probe field at a particular frequency. Manipulating atom-field interaction on a certain transition by applying drive fields on nearby coupled transitions leads to interesting effects in the absorption spectrum of the weak probe field. We exploit this fact and employ a four-level system with three driving fields and a weak probe field, where one of the drive fields is a standing-wave field of a cavity. We show that the position of an atom along this standing wave is determined when probe-field absorption is measured. We find that absorption of the weak probe field at a certain frequency leads to subwavelength localization of the atom in either of the two half-wavelength regions of the cavity field by appropriate choice of the system parameters. We term this result as sub-half-wavelength localization to contrast it with the usual atom localization result of four peaks spread over one wavelength of the standing wave. We observe two localization peaks in either of the two half-wavelength regions along the cavity axis

  5. 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).

  6. Atoms confined in a penetrable potential: effect of the atom position on the electric and magnetic responses

    Energy Technology Data Exchange (ETDEWEB)

    Acosta Coden, Diego S; Gomez, Sergio S; Romero, Rodolfo H, E-mail: rhromero@exa.unne.edu.ar [Instituto de Modelado e Innovacion Tecnologica, CONICET and Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avenida Libertad 5500 (3400) Corrientes (Argentina)

    2011-02-14

    We report results of the calculation of polarizability and the nuclear magnetic shielding tensors of two-electron atoms confined within an attractive Gaussian potential well. The electric and magnetic responses are obtained within the random phase approximation (RPA) of the polarization propagator. The influence of the depth and range of the potential on the electronic structure is also studied. The dependence of the parallel (along the displacement) and perpendicular components of the polarizability and shielding tensors on the distance of the atom to the centre of the well is calculated and rationalized as a dissociation-type process of the artificial diatomic molecule formed between the Coulomb and the well potentials.

  7. Atoms confined in a penetrable potential: effect of the atom position on the electric and magnetic responses

    International Nuclear Information System (INIS)

    Acosta Coden, Diego S; Gomez, Sergio S; Romero, Rodolfo H

    2011-01-01

    We report results of the calculation of polarizability and the nuclear magnetic shielding tensors of two-electron atoms confined within an attractive Gaussian potential well. The electric and magnetic responses are obtained within the random phase approximation (RPA) of the polarization propagator. The influence of the depth and range of the potential on the electronic structure is also studied. The dependence of the parallel (along the displacement) and perpendicular components of the polarizability and shielding tensors on the distance of the atom to the centre of the well is calculated and rationalized as a dissociation-type process of the artificial diatomic molecule formed between the Coulomb and the well potentials.

  8. Local Atomic Structure and Discommensurations in the Charge Density Wave of CeTe{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Kim, H J; Tomic, A T; Tessmer, S H; Billinge, S J.L. [Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824 (United States); Malliakas, C D; Kanatzidis, M G [Department of Chemistry, Michigan State University, East Lansing, Michigan 48824 (United States)

    2006-06-09

    The local structure of CeTe{sub 3} in the incommensurate charge density wave (IC-CDW) state has been obtained using atomic pair distribution function analysis of x-ray diffraction data. Local atomic distortions in the Te nets due to the CDW are larger than observed crystallographically, resulting in distinct short and long Te-Te bonds. Observation of different distortion amplitudes in the local and average structures is explained by the discommensurated nature of the CDW, since the pair distribution function is sensitive to the local displacements within the commensurate regions, whereas the crystallographic result averages over many discommensurated domains. The result is supported by STM data. This is the first quantitative local structural study within the commensurate domains in an IC-CDW system.

  9. Local Atomic Structure and Discommensurations in the Charge Density Wave of CeTe3

    International Nuclear Information System (INIS)

    Kim, H.J.; Tomic, A.T.; Tessmer, S.H.; Billinge, S.J.L.; Malliakas, C.D.; Kanatzidis, M.G.

    2006-01-01

    The local structure of CeTe 3 in the incommensurate charge density wave (IC-CDW) state has been obtained using atomic pair distribution function analysis of x-ray diffraction data. Local atomic distortions in the Te nets due to the CDW are larger than observed crystallographically, resulting in distinct short and long Te-Te bonds. Observation of different distortion amplitudes in the local and average structures is explained by the discommensurated nature of the CDW, since the pair distribution function is sensitive to the local displacements within the commensurate regions, whereas the crystallographic result averages over many discommensurated domains. The result is supported by STM data. This is the first quantitative local structural study within the commensurate domains in an IC-CDW system

  10. Global hybrids from the semiclassical atom theory satisfying the local density linear response.

    Science.gov (United States)

    Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

    2015-01-13

    We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.

  11. Multifractality in edge localized modes in Japan Atomic Energy Research Institute Tokamak-60 Upgrade

    International Nuclear Information System (INIS)

    Bak, P.E.; Asakura, N.; Miura, Y.; Nakano, T.; Yoshino, R.

    2001-01-01

    The temporal losses of confinement during edge localized modes in the Japan Atomic Energy Research Institute Tokamak-60 Upgrade (JT-60U) show multifractal scaling and the spectra are generally smooth, but in some cases there are signs of discontinuous derivatives. Dynamics of the Sugama-Horton model, interpreted as edge localized modes, also display multifractal scaling. The spectra display singularities in the derivative, which can be interpreted as a phase transition. It is argued that the multifractal spectra of edge localized modes can be used to discriminate between different experimental discharges and validate edge localized mode models

  12. 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)

  13. The local atomic quasicrystal structure of the icosahedral Mg25Y11Zn64 alloy

    International Nuclear Information System (INIS)

    Bruehne, S; Uhrig, E; Gross, C; Assmus, W; Masadeh, A S; Billinge, S J L

    2005-01-01

    A local and medium range atomic structure model for the face centred icosahedral (fci) Mg 25 Y 11 Zn 64 alloy has been established in a sphere of r = 27 A. The model was refined by least squares techniques using the atomic pair distribution (PDF) function obtained from synchrotron powder diffraction. Three hierarchies of the atomic arrangement can be found: (i) five types of local coordination polyhedra for the single atoms, four of which are of Frank-Kasper type. In turn, they (ii) form a three-shell (Bergman) cluster containing 104 atoms, which is condensed sharing its outer shell with its neighbouring clusters, and (iii) a cluster connecting scheme corresponding to a three-dimensional tiling leaving space for a few glue atoms. Inside adjacent clusters, Y 8 cubes are tilted with respect to each other and thus allow for overall icosahedral symmetry. It is shown that the title compound is essentially isomorphic to its holmium analogue. Therefore, fci-Mg-Y-Zn can be seen as the representative structure type for the other rare earth analogues fci-Mg-Zn-RE (RE = Dy, Er, Ho, Tb) reported in the literature

  14. Atomic orbital-based SOS-MP2 with tensor hypercontraction. II. Local tensor hypercontraction

    Science.gov (United States)

    Song, Chenchen; Martínez, Todd J.

    2017-01-01

    In the first paper of the series [Paper I, C. Song and T. J. Martinez, J. Chem. Phys. 144, 174111 (2016)], we showed how tensor-hypercontracted (THC) SOS-MP2 could be accelerated by exploiting sparsity in the atomic orbitals and using graphical processing units (GPUs). This reduced the formal scaling of the SOS-MP2 energy calculation to cubic with respect to system size. The computational bottleneck then becomes the THC metric matrix inversion, which scales cubically with a large prefactor. In this work, the local THC approximation is proposed to reduce the computational cost of inverting the THC metric matrix to linear scaling with respect to molecular size. By doing so, we have removed the primary bottleneck to THC-SOS-MP2 calculations on large molecules with O(1000) atoms. The errors introduced by the local THC approximation are less than 0.6 kcal/mol for molecules with up to 200 atoms and 3300 basis functions. Together with the graphical processing unit techniques and locality-exploiting approaches introduced in previous work, the scaled opposite spin MP2 (SOS-MP2) calculations exhibit O(N2.5) scaling in practice up to 10 000 basis functions. The new algorithms make it feasible to carry out SOS-MP2 calculations on small proteins like ubiquitin (1231 atoms/10 294 atomic basis functions) on a single node in less than a day.

  15. Semiclassical analysis of quantum localization of the periodically kicked Rydberg atom

    International Nuclear Information System (INIS)

    Yoshida, S.; Persson, E.; Burgdoerfer, J.; Grossmann, F.

    2004-01-01

    The periodically kicked Rydberg atom displays quantum localization, features of which depend on the orientation and strength of the unidirectional kicks. They include scarring of the wave function, localization by cantori, and exponential localization in the regime of strong perturbation resembling dynamical localization. Using the semiclassical Herman-Kluk propagator we investigate the degree to which semiclassical dynamics can mimic quantum localization. While the semiclassical approximation has difficulties to reproduce the scarred wave functions, the exponential tail which is a typical signature of the dynamical localization is well represented in the case of strong classical diffusion. Also the localization by broken tori is observed in the semiclassical recurrence probability for short times but the deviation from the corresponding quantum dynamics becomes more pronounced for the long-time evolution

  16. Refined potentials for rare gas atom adsorption on rare gas and alkali-halide surfaces

    Science.gov (United States)

    Wilson, J. W.; Heinbockel, J. H.; Outlaw, R. A.

    1985-01-01

    The utilization of models of interatomic potential for physical interaction to estimate the long range attractive potential for rare gases and ions is discussed. The long range attractive force is calculated in terms of the atomic dispersion properties. A data base of atomic dispersion parameters for rare gas atoms, alkali ion, and halogen ions is applied to the study of the repulsive core; the procedure for evaluating the repulsive core of ion interactions is described. The interaction of rare gas atoms on ideal rare gas solid and alkali-halide surfaces is analyzed; zero coverage absorption potentials are derived.

  17. Local energy equation for two-electron atoms and relation between kinetic energy and electron densities

    International Nuclear Information System (INIS)

    March, N.H.

    2002-08-01

    In early work, Dawson and March [J. Chem. Phys. 81, 5850 (1984)] proposed a local energy method for treating both Hartree-Fock and correlated electron theory. Here, an exactly solvable model two-electron atom with pure harmonic interactions is treated in its ground state in the above context. A functional relation between the kinetic energy density t(r) at the origin r=0 and the electron density p(r) at the same point then emerges. The same approach is applied to the Hookean atom; in which the two electrons repel with Coulombic energy e 2 /r 12 , with r 12 the interelectronic separation, but are still harmonically confined. Again the kinetic energy density t(r) is the focal point, but now generalization away from r=0 is also effected. Finally, brief comments are added about He-like atomic ions in the limit of large atomic number. (author)

  18. The structure of filled skutterudites and the local vibration behavior of the filling atom

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Xiaojuan [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Dongguan Institute of Neutron Science, Dongguan 523808 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zong, Peng-an [State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China); Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Chen, Xihong [Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Tao, Juzhou, E-mail: taoj@ihep.ac.cn [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Dongguan Institute of Neutron Science, Dongguan 523808 (China); Lin, He, E-mail: linhe@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Science, Shanghai 201204 (China)

    2017-02-15

    Both of atomic pair distribution function (PDF) and extended x-ray absorption fine structure (EXAFS) experiments have been carried out on unfilled and Yb-filled skutterudites Yb{sub x}Co{sub 4}Sb{sub 12} (x=0, 0.15, 0.2 and 0.25) samples. The structure refinements on PDF data confirm the large amplitude vibration of Yb atom and the dependence of Yb vibration amplitude on the filling content. Temperature dependent EXAFS experiment on filled skutterudites have been carried out at Yb L{sub Ⅲ}-edge in order to explore the local vibration behavior of filled atom. EXAFS experiments show that the Einstein temperature of the filled atom is very low (70.9 K) which agrees with the rattling behavior.

  19. Intense deuterium nuclear fusion of pycnodeuterium-lumps coagulated locally within highly deuterated atom clusters

    CERN Document Server

    Yoshiaki, A; Zhang, Y C

    2002-01-01

    Embedded nano-Pd particles of 5 nm in size instantly abundant D-atoms more than 250% in the atomic ratio against Pd-atoms at room temperature when they are kept in D sub 2 gas pressurized to less than 10 atm. In such ultrahigh densities, 2-4 D-atoms can be coagulated inside each octahedral space of Pd lattice (pycnodeuterium-lump). When a stimulation energy such as latticequake causing by ultrasonic wave was supplied to those highly deuterated Pd particles, intense deuterium nuclear fusion (''solid fusion'') was generated there and both excess heat and sup 4 He gas were abundantly produced. Naturally, these facts can not be realized at all in bulk Pd. The results show that the nuclear fusion occurs without any hazardous rays in pycnodeuterium-lumps coagulated locally inside the each cell of the host metal lattice. These unit cells correspond to minimum unit of the solid fusion reactor as a ''Lattice Reactor''. (author)

  20. A Hartree–Fock study of the confined helium atom: Local and global basis set approaches

    Energy Technology Data Exchange (ETDEWEB)

    Young, Toby D., E-mail: tyoung@ippt.pan.pl [Zakład Metod Komputerowych, Instytut Podstawowych Prolemów Techniki Polskiej Akademia Nauk, ul. Pawińskiego 5b, 02-106 Warszawa (Poland); Vargas, Rubicelia [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico); Garza, Jorge, E-mail: jgo@xanum.uam.mx [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico)

    2016-02-15

    Two different basis set methods are used to calculate atomic energy within Hartree–Fock theory. The first is a local basis set approach using high-order real-space finite elements and the second is a global basis set approach using modified Slater-type orbitals. These two approaches are applied to the confined helium atom and are compared by calculating one- and two-electron contributions to the total energy. As a measure of the quality of the electron density, the cusp condition is analyzed. - Highlights: • Two different basis set methods for atomic Hartree–Fock theory. • Galerkin finite element method and modified Slater-type orbitals. • Confined atom model (helium) under small-to-extreme confinement radii. • Detailed analysis of the electron wave-function and the cusp condition.

  1. Temperature dependent XAFS studies of local atomic structure of the perovskite-type zirconates

    International Nuclear Information System (INIS)

    Vedrinskii, R. V.; Lemeshko, M. P.; Novakovich, A. A.; Nazarenko, E. S.; Nassif, V.; Proux, O.; Joly, Y.

    2006-01-01

    Temperature dependent preedge and extended x-ray absorption fine structure measurements at the Zr K edge for the perovskite-type zirconates PbZr 0.515 Ti 0.485 O 3 (PZT), PbZrO 3 (PZ), and BaZrO 3 are performed. To carry out a more accurate study of the weak reconstruction of the local atomic structure we employed a combination of two techniques: (i) analysis of the preedge fine structure, and (ii) analysis of the Fourier transform of the difference between χ(k) functions obtained at different temperatures. A detailed investigation of local atomic structure in the cubic phase for all the crystals is also performed. It is shown that neither the displacive nor the order-disorder model can describe correctly the changes of local atomic structure during phase transitions in PZ and PZT. A spherical model describing the local atomic structure of perovskite-type crystals suffering structural phase transitions is proposed

  2. Two-dimensional atom localization via a coherence-controlled absorption spectrum in an N-tripod-type five-level atomic system

    Energy Technology Data Exchange (ETDEWEB)

    Ding Chunling; Li Jiahua; Yang Xiaoxue [Wuhan National Laboratory for Optoelectronics and School of Physics, Huazhong University of Science and Technology, Wuhan 430074 (China); Zhan Zhiming [School of Physics and Information Engineering, Jianghan University, Wuhan 430056 (China); Liu Jibing, E-mail: clding2006@126.com, E-mail: huajia_li@163.com [Department of Physics, Hubei Normal University, Huangshi 435002 (China)

    2011-07-28

    A scheme of two-dimensional atom localization based on a coherence-controlled absorption spectrum in an N-tripod-type five-level system is proposed, in which the atom interacts with a weak probe field and three standing-wave fields. Position information of the atom can be achieved by measuring the probe absorption. It is found that the localization properties are significantly improved due to the interaction of dark resonances. It is also shown that the localization factors depend strongly on the system parameters that lead to such spatial structures of localization as chain-like, wave-like, '8'-like, spike-like, crater-like and heart-like patterns. By properly adjusting the system parameters, we can achieve a high-precision and high-resolution atom localization under certain conditions.

  3. Two-dimensional atom localization via a coherence-controlled absorption spectrum in an N-tripod-type five-level atomic system

    International Nuclear Information System (INIS)

    Ding Chunling; Li Jiahua; Yang Xiaoxue; Zhan Zhiming; Liu Jibing

    2011-01-01

    A scheme of two-dimensional atom localization based on a coherence-controlled absorption spectrum in an N-tripod-type five-level system is proposed, in which the atom interacts with a weak probe field and three standing-wave fields. Position information of the atom can be achieved by measuring the probe absorption. It is found that the localization properties are significantly improved due to the interaction of dark resonances. It is also shown that the localization factors depend strongly on the system parameters that lead to such spatial structures of localization as chain-like, wave-like, '8'-like, spike-like, crater-like and heart-like patterns. By properly adjusting the system parameters, we can achieve a high-precision and high-resolution atom localization under certain conditions.

  4. Tunneling and traversal of ultracold three-level atoms through vacuum-induced potentials

    Energy Technology Data Exchange (ETDEWEB)

    Badshah, Fazal; Irfan, Muhammad; Qamar, Shahid [Department of Physics and Applied Mathematics, Pakistan Institute of Engineering and Applied Sciences, Nilore, Islamabad 45650 (Pakistan); Qamar, Sajid [Department of Physics, COMSATS Institute of Information Technology, Islamabad (Pakistan)

    2011-09-15

    The passage of ultracold three-level atoms through the potential induced by the vacuum cavity mode is discussed using cascade atomic configuration. We study the tunneling or traversal time of the ultracold atoms via a bimodal high-Q cavity. It is found that the phase time, which may be considered as a measure for the time required to traverse the cavity, exhibits superclassical and subclassical behaviors. Further, the dark states and interference effects in cascade atomic configuration may influence the passage time of the atom through the cavity.

  5. Tunneling and traversal of ultracold three-level atoms through vacuum-induced potentials

    International Nuclear Information System (INIS)

    Badshah, Fazal; Irfan, Muhammad; Qamar, Shahid; Qamar, Sajid

    2011-01-01

    The passage of ultracold three-level atoms through the potential induced by the vacuum cavity mode is discussed using cascade atomic configuration. We study the tunneling or traversal time of the ultracold atoms via a bimodal high-Q cavity. It is found that the phase time, which may be considered as a measure for the time required to traverse the cavity, exhibits superclassical and subclassical behaviors. Further, the dark states and interference effects in cascade atomic configuration may influence the passage time of the atom through the cavity.

  6. Local atomic and crystal structure rearrangement during the martensitic transformation in Ti50Ni25Cu25 shape memory alloy

    International Nuclear Information System (INIS)

    Menushenkov, Alexey; Grishina, Olga; Shelyakov, Alexander; Yaroslavtsev, Alexander; Zubavichus, Yan; Veligzhanin, Alexey; Bednarcik, Jozef; Chernikov, Roman; Sitnikov, Nikolay

    2014-01-01

    Highlights: • Local crystalline structure of TiNiCu SMA is investigated using EXAFS. • Peculiarities of Ni and Cu local environment are found. • Ti atoms show greater mobility relative to Ni atoms. • Ni local environment change is significant for shape memory effect. -- Abstract: The changes of crystal structure and local crystalline environment of Ti, Ni and Cu atoms in Ti 50 Ni 25 Cu 25 shape memory alloy are investigated using X-ray diffraction and extended X-ray absorption fine structure spectroscopy (EXAFS) in temperature range of martensite transformation. The analysis of the EXAFS-spectra shows that the bonds involving Ni atoms have the highest degree of disorder and the change in the local environment around Ni atoms is significant for the occurrence of the shape memory effect, while Cu atoms occupy the normal positions in the crystallographic structure and have the lowest displacement amplitude leading to the stabilization of both phases

  7. 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.

  8. The imaginary part of the local potential equivalent to the non-local α-nucleus optical potential

    International Nuclear Information System (INIS)

    Lassaut, M.; Vinh Mau, N.

    1982-01-01

    A simple expression of the α-nucleus optical potential has been derived from the Feshbach formula by using a closure approximation for summing over the excited states of the target nucleus. It has been shown that the correction to the real folding model potential is small. The imaginary local potential equivalent to the non-local Feshbach potential has been studied in detail for Ca nuclei and shown to reproduce quite well the gross properties of empirical potentials above 100 MeV with, however, a lack of absorption in the surface region. The A-dependence of the imaginary potential volume integral has also been investigated. (orig.)

  9. Quantum diffusion of muonium atoms in solids: Localization vs. band-like propagation

    International Nuclear Information System (INIS)

    Storchak, V.G.; Eshchenko, D.G.; Brewer, J.H.

    2006-01-01

    Studies of muonium dynamics in insulators and semiconductors at low temperature have led to two fundamentally different pictures: Mu is found to localize strongly in Van der Waals crystals, while in alkali halides and compound semiconductors it has long been believed to undergo bandlike propagation with a characteristic bandwidth Δ∼0.1K. Our recent measurements in transverse field indicate that Mu atom may be localized at low temperatures in both KCl and GaAs. This apparent discrepancy with previous results may dramatically change our understanding of muonium quantum dynamics in solids, raising the question of whether Mu atoms can ever be truly delocalized at low temperature or if its localization is a general phenomenon in solids

  10. Scalar Aharonov–Bohm Phase in Ramsey Atom Interferometry under Time-Varying Potential

    Directory of Open Access Journals (Sweden)

    Atsuo Morinaga

    2016-08-01

    Full Text Available In a Ramsey atom interferometer excited by two electromagnetic fields, if atoms are under a time-varying scalar potential during the interrogation time, the phase of the Ramsey fringes shifts owing to the scalar Aharonov–Bohm effect. The phase shift was precisely examined using a Ramsey atom interferometer with a two-photon Raman transition under the second-order Zeeman potential, and a formula for the phase shift was derived. Using the derived formula, the frequency shift due to the scalar Aharonov–Bohm effect in the frequency standards utilizing the Ramsey atom interferometer was discussed.

  11. Local atomic structure in tetragonal pure ZrO{sub 2} nanopowders

    Energy Technology Data Exchange (ETDEWEB)

    Acuna, Leandro M.; Lamas, Diego G.; Fuentes, Rodolfo O.; Fabregas, Ismael O. [CITEFA-CONICET, Villa Martelli, Provincia de Buenos Aires (AR). CINSO (Centro de Investigaciones en Solidos); Fantini, Marcia C.A.; Craievich, Aldo F. [Universidade de Sao Paulo (Brazil). Inst. de Fisica; Prado, Rogerio J. [Universidade Federal de Mato Grosso (UFMT), Cuiaba (Brazil). Inst. de Fisica

    2010-04-15

    The local atomic structures around the Zr atom of pure (undoped) ZrO{sub 2} nanopowders with different average crystallite sizes, ranging from 7 to 40 nm, have been investigated. The nanopowders were synthesized by different wetchemical routes, but all exhibit the high-temperature tetragonal phase stabilized at room temperature, as established by synchrotron radiation X-ray diffraction. The extended X-ray absorption fine structure (EXAFS) technique was applied to analyze the local structure around the Zr atoms. Several authors have studied this system using the EXAFS technique without obtaining a good agreement between crystallographic and EXAFS data. In this work, it is shown that the local structure of ZrO{sub 2} nanopowders can be described by a model consisting of two oxygen subshells (4+4 atoms) with different Zr-O distances, in agreement with those independently determined by X-ray diffraction. However, the EXAFS study shows that the second oxygen subshell exhibits a Debye-Waller (DW) parameter much higher than that of the first oxygen subshell, a result that cannot be explained by the crystallographic model accepted for the tetragonal phase of zirconia-based materials. However, as proposed by other authors, the difference in the DW parameters between the two oxygen subshells around the Zr atoms can be explained by the existence of oxygen displacements perpendicular to the z direction; these mainly affect the second oxygen subshell because of the directional character of the EXAFS DW parameter, in contradiction to the crystallographic value. It is also established that this model is similar to another model having three oxygen subshells, with a 4+2+2 distribution of atoms, with only one DW parameter for all oxygen subshells. Both models are in good agreement with the crystal structure determined by X-ray diffraction experiments. (orig.)

  12. Local detection of X-ray spectroscopies with an in-situ Atomic Force Microscope

    International Nuclear Information System (INIS)

    Rodrigues, M S; Dhez, O; Denmat, S Le; Felici, R; Comin, F; Chevrier, J

    2008-01-01

    The in situ combination of Scanning Probe Microscopies with X-ray microbeams adds a variety of new possibilities to the panoply of synchrotron radiation techniques. This paper describes an optics-free Atomic Force Microscope that can be directly installed on most of the synchrotron radiation end-stations for combined X-ray and atomic force microscopy experiments. The instrument can be used for atomic force imaging of the investigated sample or to locally measure the X-ray absorption or diffraction, or it can also be used to mechanically interact with the sample while simultaneously taking spectroscopy or diffraction measurements. The local character of these measurements is intrinsically linked with the use of the Atomic Force Microscope tip. It is the sharp tip that gives the opportunity to measure the photons flux impinging on it, or to locally measure the absorption coefficient or the shape of the diffraction pattern. At the end an estimation of the limits of the various techniques presented is also discussed.

  13. Atomic size and local order effects on the high temperature strength of binary Mg alloys

    Energy Technology Data Exchange (ETDEWEB)

    Abaspour, Saeideh, E-mail: s.abaspour78@gmail.com [ARC-Centre of Excellence for Design in Light Metals, Materials Engineering, School of Engineering, The University of Queensland, Brisbane QLD 4072 (Australia); Queensland Centre for Advanced Materials Processing and Manufacturing (AMPAM), The University of Queensland (Australia); Zambelli, Victor [ARC-Centre of Excellence for Design in Light Metals, Materials Engineering, School of Engineering, The University of Queensland, Brisbane QLD 4072 (Australia); Dargusch, Matthew [Queensland Centre for Advanced Materials Processing and Manufacturing (AMPAM), The University of Queensland (Australia); Cáceres, Carlos H. [ARC-Centre of Excellence for Design in Light Metals, Materials Engineering, School of Engineering, The University of Queensland, Brisbane QLD 4072 (Australia)

    2016-09-15

    The solid solution strengthening introduced by Ca (0.6 and 0.9 at%) and Sn 0.5–2.5 at%) was studied through tensile, compression and stress relaxation tests at room temperature, 373 K (100 °C) and 453 K (180 °C) on solution heat-treated and quenched specimens and compared with existing data for binary alloys containing Ca, Sn, Y, Gd, Nd, Zn and Al as well as for AZ91 alloy. At room temperature the solution-hardening rate introduced by Ca and Sn was much higher than that of Al, matching those of Y, Gd and Zn. Calcium also reduced the tension/compression asymmetry. At high temperature Ca effectively prevented stress relaxation, nearly matching Y, Gd and Nd. Tin was less effective, but still outperformed Al and AZ91 at low stresses. The effects at room and high temperature introduced by Ca and Sn appeared consistent with the presence of short-range order, in line with those introduced by Y, Nd, Gd and Zn. The larger than Mg atom size of Ca, Nd, Gd and Y can be expected to intensify the local order by strengthening the atomic bonds through its effects on the local electron density, accounting for their greater strengthening at high temperature. For given difference in atomic size, the effects on the local order are expected to be lesser for smaller sized atoms like Sn and Zn, hence their more subdued effects.

  14. High-precision two-dimensional atom localization from four-wave mixing in a double-Λ four-level atomic system

    Science.gov (United States)

    Shui, Tao; Yang, Wen-Xing; Chen, Ai-Xi; Liu, Shaopeng; Li, Ling; Zhu, Zhonghu

    2018-03-01

    We propose a scheme for high-precision two-dimensional (2D) atom localization via the four-wave mixing (FWM) in a four-level double-Λ atomic system. Due to the position-dependent atom-field interaction, the 2D position information of the atoms can be directly determined by the measurement of the normalized light intensity of output FWM-generated field. We further show that, when the position-dependent generated FWM field has become sufficiently intense, efficient back-coupling to the FWM generating state becomes important. This back-coupling pathway leads to competitive multiphoton destructive interference of the FWM generating state by three supplied and one internally generated fields. We find that the precision of 2D atom localization can be improved significantly by the multiphoton destructive interference and depends sensitively on the frequency detunings and the pump field intensity. Interestingly enough, we show that adjusting the frequency detunings and the pump field intensity can modify significantly the FWM efficiency, and consequently lead to a redistribution of the atoms. As a result, the atom can be localized in one of four quadrants with holding the precision of atom localization.

  15. Subwavelength atom localization via amplitude and phase control of the absorption spectrum

    OpenAIRE

    Sahrai, Mostafa; Tajalli, Habib; Kapale, Kishore T.; Zubairy, M. Suhail

    2005-01-01

    We propose a scheme for subwavelength localization of an atom conditioned upon the absorption of a weak probe field at a particular frequency. Manipulating atom-field interaction on a certain transition by applying drive fields on nearby coupled transitions leads to interesting effects in the absorption spectrum of the weak probe field. We exploit this fact and employ a four-level system with three driving fields and a weak probe field, where one of the drive fields is a standing-wave field o...

  16. Reducing health care costs - potential and limitations of local ...

    African Journals Online (AJOL)

    Reducing health care costs - potential and limitations of local authority health services. ... both the quality and the cost-effectiveness of health care would be improved. ... LAs offer an appropriate structure for effective community control over the ...

  17. Potentials of Local Economic Development in Aspect of Tourism

    OpenAIRE

    Viktória Csizmadiáné Czuppon; Edina Sáriné Csajka; Tamás Molnár

    2015-01-01

    The objective of the study is to introduce the potentials of local economic development in one of the least favoured micro regions, Tamási. The paper examines operating and planned activities at settlements of the micro region. The authors introduce local economic development activities that support tourism. The economic development planning in Tamási micro region has typically two directions. One of them is the utilisation of thermal water and the use of further potentials of the thermal bat...

  18. Localization in a one-dimensional spatially correlated random potential

    International Nuclear Information System (INIS)

    Kasner, M.; Weller, W.

    1986-01-01

    The motion of an electron in a random one-dimensional spatially correlated potential is investigated. The spatial correlation is generated by a Markov chain. It is shown that the influence of the spatial correlation can be described by means of oscillating vertices usually neglected in the Berezinskii diagram technique. Correlation mainly leads to an increase of the localization length in comparison with an uncorrelated potential. However, there is a region of the parameter, where the localization decreases. (author)

  19. Significant change of local atomic configurations at surface of reduced activation Eurofer steels induced by hydrogenation treatments

    Energy Technology Data Exchange (ETDEWEB)

    Greculeasa, S.G.; Palade, P.; Schinteie, G. [National Institute for Materials Physics, P.O. Box MG-7, 77125, Bucharest-Magurele (Romania); Kuncser, A.; Stanciu, A. [National Institute for Materials Physics, P.O. Box MG-7, 77125, Bucharest-Magurele (Romania); University of Bucharest, Faculty of Physics, 77125, Bucharest-Magurele (Romania); Lungu, G.A. [National Institute for Materials Physics, P.O. Box MG-7, 77125, Bucharest-Magurele (Romania); Porosnicu, C.; Lungu, C.P. [National Institute for Laser, Plasma and Radiation Physics, 77125, Bucharest-Magurele (Romania); Kuncser, V., E-mail: kuncser@infim.ro [National Institute for Materials Physics, P.O. Box MG-7, 77125, Bucharest-Magurele (Romania)

    2017-04-30

    Highlights: • Engineering of Eurofer slab properties by hydrogenation treatments. • Hydrogenation modifies significantly the local atomic configurations at the surface. • Hydrogenation increases the expulsion of the Cr atoms toward the very surface. • Approaching binomial atomic distribution by hydrogenation in the next surface 100 nm. - Abstract: Reduced-activation steels such as Eurofer alloys are candidates for supporting plasma facing components in tokamak-like nuclear fusion reactors. In order to investigate the impact of hydrogen/deuterium insertion in their crystalline lattice, annealing treatments in hydrogen atmosphere have been applied on Eurofer slabs. The resulting samples have been analyzed with respect to local structure and atomic configuration both before and after successive annealing treatments, by X-ray diffractometry (XRD), scanning electron microscopy and energy dispersive spectroscopy (SEM-EDS), X-ray photoelectron spectroscopy (XPS) and conversion electron Mössbauer spectroscopy (CEMS). The corroborated data point out for a bcc type structure of the non-hydrogenated alloy, with an average alloy composition approaching Fe{sub 0.9}Cr{sub 0.1} along a depth of about 100 nm. EDS elemental maps do not indicate surface inhomogeneities in concentration whereas the Mössbauer spectra prove significant deviations from a homogeneous alloying. The hydrogenation increases the expulsion of the Cr atoms toward the surface layer and decreases their oxidation, with considerable influence on the surface properties of the steel. The hydrogenation treatment is therefore proposed as a potential alternative for a convenient engineering of the surface of different Fe-Cr based alloys.

  20. Ion mobilities and ion-atom interaction potentials

    International Nuclear Information System (INIS)

    Gatland, I.R.

    1982-01-01

    The techniques for measuring the mobilities of ions in gases, relating interaction potentials to mobilities, and determining potentials from experimental mobilities are reviewed. Applications are presented for positive alkali ions and negative halogen ions in inert gases. (Auth.)

  1. Exponential and nonexponential localization of the one-dimensional periodically kicked Rydberg atom

    International Nuclear Information System (INIS)

    Yoshida, S.; Reinhold, C. O.; Kristoefel, P.; Burgdoerfer, J.

    2000-01-01

    We investigate the quantum localization of the one-dimensional Rydberg atom subject to a unidirectional periodic train of impulses. For high frequencies of the train the classical system becomes chaotic and leads to fast ionization. By contrast, the quantum system is found to be remarkably stable. We identify for this system the coexistence of different localization mechanisms associated with resonant and nonresonant diffusion. We find for the suppression of nonresonant diffusion an exponential localization whose localization length can be related to the classical dynamics in terms of the ''scars'' of the unstable periodic orbits. We show that the localization length is determined by the energy excursion along the periodic orbits. The suppression of resonant diffusion along the sequence of photonic peaks is found to be nonexponential due to the presence of high harmonics in the driving force. (c) 2000 The American Physical Society

  2. Effect of local atomic and electronic structures on thermoelectric properties of chemically substituted CoSi

    Science.gov (United States)

    Hsu, C. C.; Pao, C. W.; Chen, J. L.; Chen, C. L.; Dong, C. L.; Liu, Y. S.; Lee, J. F.; Chan, T. S.; Chang, C. L.; Kuo, Y. K.; Lue, C. S.

    2014-05-01

    We report the effects of Ge partial substitution for Si on local atomic and electronic structures of thermoelectric materials in binary compound cobalt monosilicides (\\text{CoSi}_{1-x}\\text{Ge}_{x}\\text{:}\\ 0 \\le x \\le 0.15 ). Correlations between local atomic/electronic structure and thermoelectric properties are investigated by means of X-ray absorption spectroscopy. The spectroscopic results indicate that as Ge is partially substituted onto Si sites at x \\le 0.05 , Co in CoSi1-xGex gains a certain amount of charge in its 3d orbitals. Contrarily, upon further replacing Si with Ge at x \\ge 0.05 , the Co 3d orbitals start to lose some of their charge. Notably, thermopower is strongly correlated with charge redistribution in the Co 3d orbital, and the observed charge transfer between Ge and Co is responsible for the variation of Co 3d occupancy number. In addition to Seebeck coefficient, which can be modified by tailoring the Co 3d states, local lattice disorder may also be beneficial in enhancing the thermoelectric properties. Extended X-ray absorption fine structure spectrum results further demonstrate that the lattice phonons can be enhanced by Ge doping, which results in the formation of the disordered Co-Co pair. Improvements in the thermoelectric properties are interpreted based on the variation of local atomic and electronic structure induced by lattice distortion through chemical substitution.

  3. TWO-DIMENSIONAL LOCALIZATION OF ATOMIC POPULATIONS IN FOUR-LEVEL QUANTUM SYSTEMS

    Directory of Open Access Journals (Sweden)

    E. A. Efremova

    2014-07-01

    Full Text Available The paper deals with investigation of one aspect of fundamental problem of laser radiation interaction with the matter. This problem is spatial localization of atomic populations due to fields impact of few running waves. We are the first to propose in our work two–dimensional spatial localization of atomic populations in medium with tripod–like configuration of levels under the field influence of running waves only. Three running waves, propagating along one plane 120o angle-wise to each other, form the system of standing waves in this plane. Atomic populations can be localized in the field of these standing waves. Moreover, the degree of such localization can make up hundredth parts of the wavelength of the incident optical radiation. It is shown that an excitation of the central transition of the tripod-like system using a field of multidirectional linearly polarized running waves is the necessary condition of the population dependence from spatial coordinates in the XY – plane. The two–dimensional shapes that appear in this system can have very complicated structure such as “double – craters”.

  4. Fourier synthesis of asymmetrical optical potentials for atoms; Fourier-Synthese von asymmetrischen optischen Potentialen fuer Atome

    Energy Technology Data Exchange (ETDEWEB)

    Ritt, G.

    2007-07-13

    In this work a dissipationless asymmetrical optical potential for cold atoms was produced. In a first step a new type of optical lattice was generated, whose spatial periodicity only corresponds to a quarter of the wavelength of the light used for the generation. This corresponds to the half of the periodicity of a conventional optical lattice, which is formed by the light of the same wavelength. The generation of this new type of optical lattice was reached by the use of two degenerated raman transitions. Virtual processes occur, in which four photons are involved. In conventional optical lattices however virtual two-photon processes occur. By spatially superimposing this optical lattice with a conventional optical lattice an asymmetrical optical potential could be formed. By diffraction of a Bose Einstein condensate of rubidium atoms at the transient activated asymmetrical potential the asymmetrical structure was proven. (orig.)

  5. STIR-Physics: Cold Atoms and Nanocrystals in Tapered Nanofiber and High-Q Resonator Potentials

    Science.gov (United States)

    2016-11-02

    STIR- Physics : Cold Atoms and Nanocrystals in Tapered Nanofiber and High-Q Resonator Potentials We worked on a tapered fiber in cold atomic cloud...reviewed journals: Number of Papers published in non peer-reviewed journals: Final Report: STIR- Physics : Cold Atoms and Nanocrystals in Tapered Nanofiber...other than abstracts): Number of Peer-Reviewed Conference Proceeding publications (other than abstracts): Books Number of Manuscripts: 0.00Number of

  6. A Realization of a Quasi-Random Walk for Atoms in Time-Dependent Optical Potentials

    Directory of Open Access Journals (Sweden)

    Torsten Hinkel

    2015-09-01

    Full Text Available We consider the time dependent dynamics of an atom in a two-color pumped cavity, longitudinally through a side mirror and transversally via direct driving of the atomic dipole. The beating of the two driving frequencies leads to a time dependent effective optical potential that forces the atom into a non-trivial motion, strongly resembling a discrete random walk behavior between lattice sites. We provide both numerical and analytical analysis of such a quasi-random walk behavior.

  7. Relativistic total energy and chemical potential of heavy atoms and positive ions

    International Nuclear Information System (INIS)

    Hill, S.H.; Grout, P.J.; March, N.H.

    1984-01-01

    The relativistic Thomas-Fermi theory, with a finite nucleus, is used to study the variation of the chemical potential μ with atomic number Z and number of electrons N (N <= Z). The difference between the total energy of positive ions and that of the corresponding neutral atom has been obtained. The scaling predictions are confirmed by numerical calculations. The first principles calculation of the relativistic Thomas-Fermi total energy of neutral atoms is also studied. (author)

  8. Photoionization of atoms encapsulated by cages using the power-exponential potential

    International Nuclear Information System (INIS)

    Lin, C Y; Ho, Y K

    2012-01-01

    The systems of confined atoms in cages have received considerable attention for decades due to interesting phenomena arising from the effect of cage environment on the atom. For early theoretical work based on empirical model potentials, the Dirac δ-potential, i.e. the so-called bubble potential, and the attractive short-range spherical shell potential are conventionally used for the description of interaction between the valence electron of confined atom and the cage. In this work, the power-exponential potential with a flexible confining shape is proposed to model the cages. The methods of complex scaling in the finite-element discrete variable representation are implemented to investigate the hydrogen, hydrogen-like ions and alkali metals encapsulated by the cages. The energy spectrum varying with the confining well depth exhibits avoided crossings. The influence of cage on atomic photoionization leading to the oscillation behaviour or the so-called confinement resonances in cross sections is demonstrated in a variety of confined atomic systems. In comparisons with existing predictions using the Dirac δ-potential and the attractive short-range spherical shell potentials, our results show the significant influence of cage thickness and smooth shell boundary on the photoionization. The drastic changes of cross sections due to the character of cage are presented and discussed for the encaged lithium and sodium atoms. The present model is useful for clarifying the boundary effect of confining shell on the endohedral atoms. (paper)

  9. Localization of weakly interacting Bose gas in quasiperiodic potential

    International Nuclear Information System (INIS)

    Ray, Sayak; Pandey, Mohit; Ghosh, Anandamohan; Sinha, Subhasis

    2016-01-01

    We study the localization properties of weakly interacting Bose gas in a quasiperiodic potential. The Hamiltonian of the non-interacting system reduces to the well known ‘Aubry–André model’, which shows the localization transition at a critical strength of the potential. In the presence of repulsive interaction we observe multi-site localization and obtain a phase diagram of the dilute Bose gas by computing the superfluid fraction and the inverse participation ratio. We construct a low-dimensional classical Hamiltonian map and show that the onset of localization is manifested by the chaotic phase space dynamics. The level spacing statistics also identify the transition to localized states resembling a Poisson distribution that are ubiquitous for both non-interacting and interacting systems. We also study the quantum fluctuations within the Bogoliubov approximation and compute the quasiparticle energy spectrum. Enhanced quantum fluctuation and multi-site localization phenomenon of non-condensate density are observed above the critical coupling of the potential. We briefly discuss the effect of the trapping potential on the localization of matter wave. (paper)

  10. Van der Waals enhancement of optical atom potentials via resonant coupling to surface polaritons.

    Science.gov (United States)

    Kerckhoff, Joseph; Mabuchi, Hideo

    2009-08-17

    Contemporary experiments in cavity quantum electrodynamics (cavity QED) with gas-phase neutral atoms rely increasingly on laser cooling and optical, magneto-optical or magnetostatic trapping methods to provide atomic localization with sub-micron uncertainty. Difficult to achieve in free space, this goal is further frustrated by atom-surface interactions if the desired atomic placement approaches within several hundred nanometers of a solid surface, as can be the case in setups incorporating monolithic dielectric optical resonators such as microspheres, microtoroids, microdisks or photonic crystal defect cavities. Typically in such scenarios, the smallest atom-surface separation at which the van der Waals interaction can be neglected is taken to be the optimal localization point for associated trapping schemes, but this sort of conservative strategy generally compromises the achievable cavity QED coupling strength. Here we suggest a new approach to the design of optical dipole traps for atom confinement near surfaces that exploits strong surface interactions, rather than avoiding them, and present the results of a numerical study based on (39)K atoms and indium tin oxide (ITO). Our theoretical framework points to the possibility of utilizing nanopatterning methods to engineer novel modifications of atom-surface interactions. (c) 2009 Optical Society of America

  11. Potentials of Local Economic Development in Aspect of Tourism

    Directory of Open Access Journals (Sweden)

    Viktória Csizmadiáné Czuppon

    2015-10-01

    Full Text Available The objective of the study is to introduce the potentials of local economic development in one of the least favoured micro regions, Tamási. The paper examines operating and planned activities at settlements of the micro region. The authors introduce local economic development activities that support tourism. The economic development planning in Tamási micro region has typically two directions. One of them is the utilisation of thermal water and the use of further potentials of the thermal bath (Ability, such as to achieve tourism destination function in Hungary. Secondly, the local government aims to sell its fruits and vegetables produced in the frame of public employment programme for local market and institutions. The supply of local population has got in focus because of current external opportunities (or force? in the settlements being traditionally agricultural area. The objective is to join the local tourism attractions and destinations with other existing local developments, which is hold back by the owners of developments. The authors – by keeping in mind local conditions and endogenous resources – define recommendations for settlements to be able to create a well-organised framework of local economic development.

  12. 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.)

  13. Evolution of local atomic structure during solidification of Al2Au liquid: An ab initio study

    International Nuclear Information System (INIS)

    Xiong, L.H.; Lou, H.B.; Wang, X.D.; Debela, T.T.; Cao, Q.P.; Zhang, D.X.; Wang, S.Y.; Wang, C.Z.; Jiang, J.Z.

    2014-01-01

    The local atomic structure evolution in Al 2 Au alloy during solidification from 2000 K to 400 K was studied by ab initio molecular dynamics simulations and analyzed using the structure factor, pair correlation functions, bond angle distributions, the Honeycutt–Anderson (HA) index and Voronoi tessellation methods. It was found that the icosahedral-like clusters are negligible in the Al 2 Au stable liquid and supercooled liquid states, and the most abundant clusters are those having HA indices of 131 and 120 or Voronoi indices of 〈0, 4, 4, 0〉, 〈0, 3, 6, 0〉 and 〈0, 4, 4, 2〉 with coordination numbers of 8, 9 and 10, respectively. These clusters are similar to the local atomic structures in the CaF 2 -type Al 2 Au crystal, revealing the existence of structure heredity between liquid and crystalline phase in Al 2 Au alloy

  14. Evolution of local atomic structure during solidification of Al2Au liquid: An ab initio study

    Energy Technology Data Exchange (ETDEWEB)

    Xiong, L H; Lou, H B; Wang, X D; Debela, T T; Cao, Q P; Zhang, D X; Wang, S Y; Wang, C Z; Jiang, J Z

    2014-04-01

    The local atomic structure evolution in Al2Au alloy during solidification from 2000 K to 400 K was studied by ab initio molecular dynamics simulations and analyzed using the structure factor, pair correlation functions, bond angle distributions, the Honeycutt-Anderson (HA) index and Voronoi tessellation methods. It was found that the icosahedral-like clusters are negligible in the Al2Au stable liquid and supercooled liquid states, and the most abundant clusters are those having HA indices of 131 and 120 or Voronoi indices of < 0,4,4,0 >, < 0,3, 6,0 > and < 0,4,4,2 > with coordination numbers of 8, 9 and 10, respectively. These clusters are similar to the local atomic structures in the CaF2-type Al2Au crystal, revealing the existence of structure heredity between liquid and crystalline phase in Al2Au alloy. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  15. Theory of the time orbiting potential (TOP) quadrupole magnetic trap for cold atoms

    Energy Technology Data Exchange (ETDEWEB)

    Minogin, V.G.; Richmond, J.A.; Opat, G.I.

    1997-12-31

    An analytical theory of the time orbiting potential (TOP) quadrupole magnetic trap for cold atoms is developed. It is shown that the rotating magnetic filed used to create the time-average harmonic potential is responsible for the formation of quasi-energy states of an atom in the trap. It is found that the motion of an atom near the origin of the trap can be represented as consisting of slow motion in the effective potential and fast oscillations with small amplitude. Dipole, quadrupole and higher order atomic transitions between quasi-energy states are shown to be responsible for an additional effective potential for slow atomic motion which is proportional to the fourth power of the atomic co-ordinate. Eigenstates and eigenfunctions are used to calculate the co-ordinate distribution for a single atom. It is concluded that at low temperature the quantum statistical co-ordinate distribution for a single atom exhibits a narrow central peak due to the ground state population, together with relatively broad wings due to the excited state population. (authors). 20 refs., 1 tab., 6 figs.

  16. A Hohenberg-Kohn theorem for non-local potentials

    International Nuclear Information System (INIS)

    Meron, E.; Katriel, J.

    1977-01-01

    It is shown that within any class of commuting one-body potentials a Hohenberg-Kohn type theorem is satisfied with respect to an appropriately defined density. The Hohenberg-Kohn theorem for local potentials follows as a special case. (Auth.)

  17. Local atomic order of a metallic glass made visible by scanning tunneling microscopy

    Science.gov (United States)

    Luo, Yuansu; Samwer, Konrad

    2018-06-01

    Exploring the atomic level structure in amorphous materials by STM becomes extremely difficult due to the localized electronic states. Here we carried out STM studies on a quasi-low-dimensional film of metallic glass Zr65Cu27.5Al7.5 which is ‘ultrathin’ compared with the localization length and/or the length scale of short range order. The local electronic structure must appear more inherent, having states at E f available for tip-sample tunneling current. To enhance imaging contrasts between long-range and short-range orders, the highly oriented pyrolytic graphite was chosen as substrate, so that the structural heterogeneity arising from competition between the glass former ability and the epitaxy can be ascertained. A chemical order predicted for this system was observed in atomic ordered regimes (1–2 monolayers), accompanied with a superstructure with the period Zr–Cu(Al)–Zr along three hexagonal axes. The result implies a chemical short range order in disordered regimes, where polyhedral clusters are dominant with the solute atom Cu(Al) in the center. An attempt for the structural modelling was made based on high resolution STM images, giving icosahedral order on the surface and different Voronoi clusters in 3D space.

  18. Excitation of atomic nuclei and atoms by relativistic charge particles bound in a one-dimensional potential

    International Nuclear Information System (INIS)

    Almaliev, A.N.; Batkin, I.S.; Kopytin, I.V.

    1987-01-01

    The process of exciting atoms and atomic nuclei by relativistic electrons and positrons bound in a one-dimensional potential is investigated theoretically. It is shown that a pole corresponding to the emergence of a virtual photon on a bulk surface occurs in the matrix interaction element under definite kinematic relationships. It is obtained that the probability of the excitation process depends on the lifetime of the level being excited, the virtual photon, and the charged particle in a definite energetic state. An estimate of the magnitude of the excitation section of low-lying nuclear states yields a value exceeding by several orders the section obtained for charged particles in the absence of a binding potential

  19. 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.

  20. Localization for random Schroedinger operators with correlated potentials

    Energy Technology Data Exchange (ETDEWEB)

    Von Dreifus, H [Princeton Univ., NJ (USA). Dept. of Physics; Klein, A [California Univ., Irvine (USA). Dept. of Mathematics

    1991-08-01

    We prove localization at high disorder or low energy for lattice Schroedinger operators with random potentials whose values at different lattice sites are correlated over large distances. The class of admissible random potentials for our multiscale analysis includes potentials with a stationary Gaussian distribution whose covariance function C(x,y) decays as vertical strokex-yvertical stroke{sup -{theta}}, where {theta}>0 can be arbitrarily small, and potentials whose probability distribution is a completely analytical Gibbs measure. The result for Gaussian potentials depends on a multivariable form of Nelson's best possible hypercontractive estimate. (orig.).

  1. Non-local coupled-channels optical calculation of electron scattering by atomic hydrogen at 54.42 eV

    International Nuclear Information System (INIS)

    Ratnavelu, K.; McCarthy, I.E.

    1990-01-01

    The present study incorporates the non-local optical potentials for the continuum within the coupled-channels optical framework to study electron scattering from atomic hydrogen at 54.42 eV. Nine-state coupled-channels calculations with non-local and local continuum optical potentials were performed. The results for differential, total and ionization cross sections as well as the 2p angular correlation parameters λ and R are comparable with other non-perturbative calculations. There are still discrepancies between theory and experiment, particularly for λ and R at larger angles. (author)

  2. Atom-chip based quantum gravimetry for the precise determination of absolute local gravity

    Science.gov (United States)

    Abend, S.

    2015-12-01

    We present a novel technique for the precise measurement of absolute local gravity based on cold atom interferometry. Atom interferometry utilizes the interference of matter waves interrogated by laser light to read out inertial forces. Today's generation of these devices typically operate with test mass samples, that consists of ensembles of laser cooled atoms. Their performance is limited by the velocity spread and finite-size of the test masses that impose systematic uncertainties at the level of a few μGal. Rather than laser cooled atoms we employ quantum degenerate ensembles, so called Bose-Einstein condensates, as ultra-sensitive probes for gravity. These sources offer unique properties in temperature as well as in ensemble size that will allow to overcome the current limitations with the next generation of sensors. Furthermore, atom-chip technologies offer the possibility to generate Bose-Einstein condensates in a fast and reliable way. We show a lab-based prototype that uses the atom-chip itself to retro-reflect the interrogation laser and thus serving as inertial reference inside the vacuum. With this setup it is possible to demonstrate all necessary steps to measure gravity, including the preparation of the source, spanning an interferometer as well as the detection of the output signal, within an area of 1 cm3 right below the atom-chip and to analyze relevant systematic effects. In the framework of the center of excellence geoQ a next generation device is under construction at the Institut für Quantenoptik, that will allow for in-field measurements. This device will feature a state-of-the-art atom-chip source with a high-flux of ultra-cold atoms at a repetition rate of 1-2 Hz. In cooperation with the Müller group at the Institut für Erdmessung the sensor will be characterized in the laboratory first, to be ultimately employed in campaigns to measure the Fennoscandian uplift at the level of 1 μGal. The presented work is part of the center of

  3. Separable expansions for local potentials with Coulomb interactions

    International Nuclear Information System (INIS)

    Adhikari, S.K.

    1976-01-01

    If two particles are interacting via a short range potential and a repulsive Coulomb potential the t matrix can be written as a sum of the Coulomb and the ''nuclear'' t matrices. In order to solve the three-nucleon problem with Coulomb interactions usually we need a separable representation of this ''nuclear'' t matrix. A recently proposed method for finding a separable expansion for local potentials is here extended to find a rapidly convergent separable expansion, with analytic form factors, for the ''nuclear'' part of the t matrix of a local potential, in the presence of Coulomb interactions. The method is illustrated for a two-term Malfliet-Tjon potential. In each rank the ''nuclear'' phase shift is close to the corresponding phase shift when the Coulomb interaction is switched off

  4. Potential local productive districts in Bogotá

    Directory of Open Access Journals (Sweden)

    Laura Amézquita

    2014-12-01

    Full Text Available This research examines the siting of industry in Bogotá (Colombia. It describes the state of the debate on industrial districts, their potential, and the status of the issue in the city. It applies the methodology proposed by Crocco et al. (2003 to identify Potential Local Productive Districts (LPDs through a Normalized Concentration Index, using data from the Bogota Chamber of Commerce for 2012, and it performs an exercise in specialization, showing siting at the level of the Zonal Planning Unit (UPZ and the locality. As a result, 11 sectors are established as potential LPDs, eight of which are illustrated in maps showing the potential LPDs. Some areas have several potential LPDs.

  5. Investigation into local cell mechanics by atomic force microscopy mapping and optical tweezer vertical indentation.

    Science.gov (United States)

    Coceano, G; Yousafzai, M S; Ma, W; Ndoye, F; Venturelli, L; Hussain, I; Bonin, S; Niemela, J; Scoles, G; Cojoc, D; Ferrari, E

    2016-02-12

    Investigating the mechanical properties of cells could reveal a potential source of label-free markers of cancer progression, based on measurable viscoelastic parameters. The Young's modulus has proved to be the most thoroughly studied so far, however, even for the same cell type, the elastic modulus reported in different studies spans a wide range of values, mainly due to the application of different experimental conditions. This complicates the reliable use of elasticity for the mechanical phenotyping of cells. Here we combine two complementary techniques, atomic force microscopy (AFM) and optical tweezer microscopy (OTM), providing a comprehensive mechanical comparison of three human breast cell lines: normal myoepithelial (HBL-100), luminal breast cancer (MCF-7) and basal breast cancer (MDA-MB-231) cells. The elastic modulus was measured locally by AFM and OTM on single cells, using similar indentation approaches but different measurement parameters. Peak force tapping AFM was employed at nanonewton forces and high loading rates to draw a viscoelastic map of each cell and the results indicated that the region on top of the nucleus provided the most meaningful results. OTM was employed at those locations at piconewton forces and low loading rates, to measure the elastic modulus in a real elastic regime and rule out the contribution of viscous forces typical of AFM. When measured by either AFM or OTM, the cell lines' elasticity trend was similar for the aggressive MDA-MB-231 cells, which were found to be significantly softer than the other two cell types in both measurements. However, when comparing HBL-100 and MCF-7 cells, we found significant differences only when using OTM.

  6. All-Optical Atom Trap Trace Analysis: Potential Use of 85Kr in Safeguards Activities

    International Nuclear Information System (INIS)

    Kohler, M.; Sahling, P.; Sieveke, C.; Kirchner, G.

    2015-01-01

    Sensitive measurement techniques for the detection of anthropogenic tracers demand measurement resolutions down to single atoms, as it has been demonstrated by the first atom trap trace analysis experiments. However, technical limitations had lowered the sample throughput to about 200 per year per machine. We have developed an all-optical apparatus which allows higher sample throughput and small sample sizes at the same time. Krypton-85 as anthropogenic isotope is an ideal tracer for nuclear activities since the only relevant source term is fission. An increased 85Kr concentration in an air sample indicates, that a plume was passing by during sampling. In practice, however, its applicability may be limited by the global and regional background concentrations caused by the emissions of nuclear fuel reprocessing plants. The potential of 85Kr monitoring for safeguards applications has been discussed extensively. Among these is the short range detection of elevated concentrations of 85Kr in the vicinity of reprocessing plants. Our ATTA technique needs sample sizes of about 1 l of air only and thus for the first time will allow simple environmental sampling of 85Kr with high spatial and temporal resolution. The design of such a study including local sampling and tracer transport modelling in proximity to a reprocessing plants is outlined. In addition, such a study could be used also for validating near-field atmospheric dispersion models if the 85Kr source term is known. The potential of environmental analyzes of 85Kr during an IAEA short-notice access is discussed. It is shown that it crucially depends on the emission dynamics after shut-down of fuel dissolution which needs further study. (author)

  7. Derivative discontinuity with localized Hartree-Fock potential

    Energy Technology Data Exchange (ETDEWEB)

    Nazarov, V. U. [Research Center for Applied Sciences, Academia Sinica, Taipei 11529, Taiwan (China); Vignale, G. [Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211 (United States)

    2015-08-14

    The localized Hartree-Fock potential has proven to be a computationally efficient alternative to the optimized effective potential, preserving the numerical accuracy of the latter and respecting the exact properties of being self-interaction free and having the correct −1/r asymptotics. In this paper we extend the localized Hartree-Fock potential to fractional particle numbers and observe that it yields derivative discontinuities in the energy as required by the exact theory. The discontinuities are numerically close to those of the computationally more demanding Hartree-Fock method. Our potential enjoys a “direct-energy” property, whereby the energy of the system is given by the sum of the single-particle eigenvalues multiplied by the corresponding occupation numbers. The discontinuities c{sub ↑} and c{sub ↓} of the spin-components of the potential at integer particle numbers N{sub ↑} and N{sub ↓} satisfy the condition c{sub ↑}N{sub ↑} + c{sub ↓}N{sub ↓} = 0. Thus, joining the family of effective potentials which support a derivative discontinuity, but being considerably easier to implement, the localized Hartree-Fock potential becomes a powerful tool in the broad area of applications in which the fundamental gap is an issue.

  8. Non-local electron transport through normal and topological ladder-like atomic systems

    Science.gov (United States)

    Kurzyna, Marcin; Kwapiński, Tomasz

    2018-05-01

    We propose a locally protected ladder-like atomic system (nanoconductor) on a substrate that is insensitive to external perturbations. The system corresponds to coupled atomic chains fabricated on different surfaces. Electron transport properties of such conductors are studied theoretically using the model tight-binding Su-Schriffer-Hegger (SSH) Hamiltonian and Green's function formalism. We have found that the conductance of the system is almost insensitive to single adatoms and oscillates as a function of the side chain length with very large periods. Non-local character of the electron transport was observed also for topological SSH chains where nontrivial end states survive in the presence of disturbances as well as for different substrates. We have found that the careful inspection of the density of states or charge waves can provide the information about the atom energy levels and hopping amplitudes. Moreover, the ladder-like geometry allows one to distinguish between normal and topological zero-energy states. It is important that topological chains do not reveal Friedel oscillations which are observed in non-topological chains.

  9. Ionization of Rb Rydberg atoms in the attractive nsnp dipole-dipole potential

    International Nuclear Information System (INIS)

    Park, Hyunwook; Shuman, E. S.; Gallagher, T. F.

    2011-01-01

    We have observed the ionization of a cold gas of Rb Rydberg atoms which occurs when nsns van der Waals pairs of ns atoms of n≅ 40 on a weakly repulsive potential are transferred to an attractive dipole-dipole nsnp potential by a microwave transition. Comparing the measurements to a simple model shows that the initial 300-μK thermal velocity of the atoms plays an important role. Excitation to a repulsive dipole-dipole potential does not lead to more ionization on a 15-μs time scale than leaving the atoms in the weakly repulsive nsns state. This observation is slightly surprising since a radiative transition must occur to allow ionization in the latter case. Finally, by power broadening of the microwave transition, to allow transitions from the initial nsns state to the nsnp state over a broad range of internuclear spacings, it is possible to accelerate markedly the evolution to a plasma.

  10. The Hartree product and the description of local and global quantities in atomic systems: A study within Kohn-Sham theory

    International Nuclear Information System (INIS)

    Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A.

    2000-01-01

    The Hartree product is analyzed in the context of Kohn-Sham theory. The differential equations that emerge from this theory are solved with the optimized effective potential using the Krieger, Li, and Iafrate approximation, in order to get a local potential as required by the ordinary Kohn-Sham procedure. Because the diagonal terms of the exact exchange energy are included in Hartree theory, it is self-interaction free and the exchange potential has the proper asymptotic behavior. We have examined the impact of this correct asymptotic behavior on local and global properties using this simple model to approximate the exchange energy. Local quantities, such as the exchange potential and the average local electrostatic potential are used to examine whether the shell structure in an atom is revealed by this theory. Global quantities, such as the highest occupied orbital energy (related to the ionization potential) and the exchange energy are also calculated. These quantities are contrasted with those obtained from calculations with the local density approximation, the generalized gradient approximation, and the self-interaction correction approach proposed by Perdew and Zunger. We conclude that the main characteristics in an atomic system are preserved with the Hartree theory. In particular, the behavior of the exchange potential obtained in this theory is similar to those obtained within other Kohn-Sham approximations. (c) 2000 American Institute of Physics

  11. Recent developments in trapping and manipulation of atoms with adiabatic potentials

    Science.gov (United States)

    Garraway, Barry M.; Perrin, Hélène

    2016-09-01

    A combination of static and oscillating magnetic fields can be used to ‘dress’ atoms with radio-frequency (RF), or microwave, radiation. The spatial variation of these fields can be used to create an enormous variety of traps for ultra-cold atoms and quantum gases. This article reviews the type and character of these adiabatic traps and the applications which include atom interferometry and the study of low-dimensional quantum systems. We introduce the main concepts of magnetic traps leading to adiabatic dressed traps. The concept of adiabaticity is discussed in the context of the Landau-Zener model. The first bubble trap experiment is reviewed together with the method used for loading it. Experiments based on atom chips show the production of double wells and ring traps. Dressed atom traps can be evaporatively cooled with an additional RF field, and a weak RF field can be used to probe the spectroscopy of the adiabatic potentials. Several approaches to ring traps formed from adiabatic potentials are discussed, including those based on atom chips, time-averaged adiabatic potentials and induction methods. Several proposals for adiabatic lattices with dressed atoms are also reviewed.

  12. Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials

    Science.gov (United States)

    Imbalzano, Giulio; Anelli, Andrea; Giofré, Daniele; Klees, Sinja; Behler, Jörg; Ceriotti, Michele

    2018-06-01

    Machine learning of atomic-scale properties is revolutionizing molecular modeling, making it possible to evaluate inter-atomic potentials with first-principles accuracy, at a fraction of the costs. The accuracy, speed, and reliability of machine learning potentials, however, depend strongly on the way atomic configurations are represented, i.e., the choice of descriptors used as input for the machine learning method. The raw Cartesian coordinates are typically transformed in "fingerprints," or "symmetry functions," that are designed to encode, in addition to the structure, important properties of the potential energy surface like its invariances with respect to rotation, translation, and permutation of like atoms. Here we discuss automatic protocols to select a number of fingerprints out of a large pool of candidates, based on the correlations that are intrinsic to the training data. This procedure can greatly simplify the construction of neural network potentials that strike the best balance between accuracy and computational efficiency and has the potential to accelerate by orders of magnitude the evaluation of Gaussian approximation potentials based on the smooth overlap of atomic positions kernel. We present applications to the construction of neural network potentials for water and for an Al-Mg-Si alloy and to the prediction of the formation energies of small organic molecules using Gaussian process regression.

  13. Coupling constants (Tdn) and (Td*n) for local potentials

    International Nuclear Information System (INIS)

    Belyaev, V.B.; Irgaziev, B.F.; Orlov, Yu.V.

    1976-01-01

    The coupling constants (Tdn) and (Td*n) are found solving the Faddeev equations with local potentials. It is shown that the polinomial extrapolation of the wave function to the nonphysical region of the variable Q 2 turns not to be sure for determination of the coupling constants

  14. Assessment of air mass ventilation potential in and around Bhabha Atomic Research Centre Trombay

    International Nuclear Information System (INIS)

    Jana, R.; Vinod Kumar, A.

    2016-01-01

    Aim of the present study is quantification of airborne pollutant dispersion potential in and around Bhabha Atomic Research Centre Trombay, a coastal belt of Arabian sea. Apart from synoptic atmospheric circulation, there is local land-sea interactive breezes diurnally in the area for which air mass ventilation potential is assessed here. For this purpose, a micro-meteorological station was established at Mandala hill top representing Trombay area to measure 3 dimensional wind components, i.e. Zonal: u, meridional: v and vertical: w, using ultrasonic anemometer. Hourly wind speed and wind direction are derived in this study for a period of 1 year, January-December 2013. Accuracy of wind components measurement is 0.1 m/s. This covers low wind condition too, i.e. wind speed below 1 m/s. Hourly statistics of year-long as well as seasonal period of wind field and associated parameters reveals the uniqueness of wind field phenomenon at the site being situated in west coast. Seasonal Wind Roses captures various frequencies of wind speed and wind direction for the respective periods

  15. Construction of high-dimensional neural network potentials using environment-dependent atom pairs.

    Science.gov (United States)

    Jose, K V Jovan; Artrith, Nongnuch; Behler, Jörg

    2012-05-21

    An accurate determination of the potential energy is the crucial step in computer simulations of chemical processes, but using electronic structure methods on-the-fly in molecular dynamics (MD) is computationally too demanding for many systems. Constructing more efficient interatomic potentials becomes intricate with increasing dimensionality of the potential-energy surface (PES), and for numerous systems the accuracy that can be achieved is still not satisfying and far from the reliability of first-principles calculations. Feed-forward neural networks (NNs) have a very flexible functional form, and in recent years they have been shown to be an accurate tool to construct efficient PESs. High-dimensional NN potentials based on environment-dependent atomic energy contributions have been presented for a number of materials. Still, these potentials may be improved by a more detailed structural description, e.g., in form of atom pairs, which directly reflect the atomic interactions and take the chemical environment into account. We present an implementation of an NN method based on atom pairs, and its accuracy and performance are compared to the atom-based NN approach using two very different systems, the methanol molecule and metallic copper. We find that both types of NN potentials provide an excellent description of both PESs, with the pair-based method yielding a slightly higher accuracy making it a competitive alternative for addressing complex systems in MD simulations.

  16. Electrical activation and local structure of Se atoms in ion-implanted indium phosphide

    International Nuclear Information System (INIS)

    Yu, K.M.; Chan, N.; Hsu, L.

    1996-01-01

    The solid phase regrowth, dopant activation, and local environments of Se-implanted InP are investigated with ion-beam techniques and extended x-ray-absorption fine structure spectroscopy. We find that the local Se endash In structure is already established in the as-implanted amorphous InP although the Se atoms have a lower average coordination number (∼3.5) and no long-range order. After high-temperature rapid thermal annealing (950 degree C, 5 s), the amorphous InP regrows, becoming a single crystal with the Se atoms bonded to four In neighbors; however, only ∼50% of the Se becomes electrically active. Part of the Se precipitates in the form of an In endash Se phase, another part is compensated by defects which are not totally removed by annealing. The Se emdash In bond distance for a Se on a P site is 4.5% longer than the matrix In emdash P bond length, introducing large strains in the crystal. The solid solubility of Se in InP is estimated from our results to be ≅8.7x10 19 /cm 3 while the electron concentration saturates at 5.4x10 19 /cm 3 . Se atoms in InP regrown at lower temperatures in a furnace are only ∼7% electrically active and are found to have different local environments (higher coordination number and shorter bond distance) than those in the InP perfectly regrown at higher temperature. copyright 1996 American Institute of Physics

  17. Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

    Science.gov (United States)

    Zhang, Xing; Carter, Emily A.

    2018-01-01

    We revisit the static response function-based Kohn-Sham (KS) inversion procedure for determining the KS effective potential that corresponds to a given target electron density within finite atomic orbital basis sets. Instead of expanding the potential in an auxiliary basis set, we directly update the potential in its matrix representation. Through numerical examples, we show that the reconstructed density rapidly converges to the target density. Preliminary results are presented to illustrate the possibility of obtaining a local potential in real space from the optimized potential in its matrix representation. We have further applied this matrix-based KS inversion approach to density functional embedding theory. A proof-of-concept study of a solvated proton transfer reaction demonstrates the method's promise.

  18. Local atomic and electronic structure in glassy metallic alloys. Final report, March 1, 1979-May 31, 1982

    International Nuclear Information System (INIS)

    Messmer, R.P.; Wong, J.

    1982-01-01

    The research results reported, represent the first coordinated experimental-theoretical effort to arrive at important local atomic and electronic structure information in glassy alloys. During the three years covered by the contract, significant experimental and theoretical developments have taken place both in the general technical community and at General Electric which have had an important impact on the approach to this problem. This is particularly true in the theoretical area where two important advances, the development of a general Xα-LCAO approach, and the development of a general and accurate effective potential approach for density functional methods, have allowed us to construct a new computational capability which combines these two advances. Two subsections briefly review the experimental and theoretical technical developments, respectively. These developments have changed initial perspectives regarding research on local atomic and electronic structure in glassy metallic alloys. Section II presents a synopsis of our accomplishments during the contract period and Section III contains a more detailed discussion of some of these accomplishments, namely those portions of the work which have been published or submitted for publication at the time of writing this final report

  19. Dissipative Double-Well Potential for Cold Atoms: Kramers Rate and Stochastic Resonance.

    Science.gov (United States)

    Stroescu, Ion; Hume, David B; Oberthaler, Markus K

    2016-12-09

    We experimentally study particle exchange in a dissipative double-well potential using laser-cooled atoms in a hybrid trap. We measure the particle hopping rate as a function of barrier height, temperature, and atom number. Single-particle resolution allows us to measure rates over more than 4 orders of magnitude and distinguish the effects of loss and hopping. Deviations from the Arrhenius-law scaling at high barrier heights occur due to cold collisions between atoms within a well. By driving the system periodically, we characterize the phenomenon of stochastic resonance in the system response.

  20. Effective embedded-atom potential for metallic adsorbates on crystalline surfaces

    International Nuclear Information System (INIS)

    Förster, G D; Magnin, Y; Rabilloud, F; Calvo, F

    2014-01-01

    Based on the embedded-atom method (EAM), an analytical effective potential is developed to model the interaction of a metallic adsorbate on a perfect crystalline substrate, which is also metallic. The many-body character of the original EAM potential is preserved in the adsorbate energy and in the alteration of the substrate energy due to the presence of the adsorbate. A mean-field-type version neglecting corrugation of the substrate is first derived based on rigorous integration of individual monolayers, followed by an approximate form for the perturbation of the substrate energy. Lateral corrugation is subsequently included by additional phenomenological terms respecting the symmetry of the substrate, again preserving the many-body nature of the original potential. The effective model contains four parameters to describe uncorrugated substrates and eight extra parameters to describe every order of the Fourier lateral expansion. These parameters were fitted to reproduce the adsorption energy of a sample of random configurations of realistic 2D and 3D clusters deposited on the (1 1 1) fcc surface, for metals for which popular EAM models have been parametrized. As a simple application, the local relaxation of pre-formed icosahedral or truncated octahedral clusters soft-landed and exposing (1 1 1) faces in epitaxy to the substrate has been simulated at 0 and 300 K. The deformation of small clusters to wet the substrate is correctly captured by the effective model. This agreement with the exact potential suggests that the present model should be useful for treating metallic environments in large-scale surface studies, notably in structural optimization or as a template for more general models parametrized from ab initio data. (paper)

  1. Manipulation of ultracold atoms in dressed adiabatic radio-frequency potentials

    DEFF Research Database (Denmark)

    Lesanovsky, Igor; Hofferberth, S.; Schmiedmayer, Jörg

    2006-01-01

    We explore properties of atoms whose magnetic hyperfine sublevels are coupled by an external magnetic radio frequency (rf) field. We perform a thorough theoretical analysis of this driven system and present a number of systematic approximations which eventually give rise to dressed adiabatic radio...... frequency potentials. The predictions of this analytical investigation are compared to numerically exact results obtained by a wave packet propagation. We outline the versatility and flexibility of this class of potentials and demonstrate their potential use to build atom optical elements such as double...... wells, interferometers, and ringtraps. Moreover, we perform simulations of interference experiments carried out in rf induced double-well potentials. We discuss how the nature of the atom-field coupling mechanism gives rise to a decrease of the interference contrast....

  2. Determination of first ionization potential of samarium atom using Rydberg series convergence

    International Nuclear Information System (INIS)

    Jayasekharan, T.; Razvi, M.A.N.; Bhale, G.L.

    1999-01-01

    The study of Rydberg states has recently received more attention partially because an efficient isotope selective ionization is possible via these states. In addition, their investigation provides useful information on the atomic structure. An electron in a shell with a high principal quantum number is a sensitive probe for the interaction with the ionic core of the atom. Measurements of these Rydberg levels give valuable data on quantum defects, anomalies in fine structure splitting, polarizabilities, configuration interactions, ionization potentials etc

  3. Interaction potential and repulsive force between atoms whose internuclear separations are small

    International Nuclear Information System (INIS)

    Barbaro, Jacques

    1971-01-01

    The Thomas-Fermi equation is solved for the homonuclear diatomic molecule. The electronic density and electrostatic potential at each point are used to calculate energies and interaction potentials for very small internuclear separation distances. The repulsive force between atoms is derived by means of the virial theorem. (author) [fr

  4. Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory.

    Science.gov (United States)

    Franco-Pérez, Marco; Ayers, Paul W; Gázquez, José L; Vela, Alberto

    2017-05-31

    In this work we establish a new temperature dependent procedure within the grand canonical ensemble, to avoid the Dirac delta function exhibited by some of the second order chemical reactivity descriptors based on density functional theory, at a temperature of 0 K. Through the definition of a local chemical potential designed to integrate to the global temperature dependent electronic chemical potential, the local chemical hardness is expressed in terms of the derivative of this local chemical potential with respect to the average number of electrons. For the three-ground-states ensemble model, this local hardness contains a term that is equal to the one intuitively proposed by Meneses, Tiznado, Contreras and Fuentealba, which integrates to the global hardness given by the difference in the first ionization potential, I, and the electron affinity, A, at any temperature. However, in the present approach one finds an additional temperature-dependent term that introduces changes at the local level and integrates to zero. Additionally, a τ-hard dual descriptor and a τ-soft dual descriptor given in terms of the product of the global hardness and the global softness multiplied by the dual descriptor, respectively, are derived. Since all these reactivity indices are given by expressions composed of terms that correspond to products of the global properties multiplied by the electrophilic or nucleophilic Fukui functions, they may be useful for studying and comparing equivalent sites in different chemical environments.

  5. Local electronic and geometric structures of silicon atoms implanted in graphite

    International Nuclear Information System (INIS)

    Baba, Yuji; Sekiguchi, Tetsuhiro; Shimoyama, Iwao

    2002-01-01

    Low-energy Si + ions were implanted in highly oriented pyrolitic graphite (HOPG) up to 1% of surface atomic concentration, and the local electronic and geometric structures around the silicon atoms were in situ investigated by means of the Si K-edge X-ray absorption near-edge structure (XANES) and X-ray photoelectron spectroscopy using linearly polarized synchrotron radiation. The resonance peak appeared at 1839.5 eV in the Si K-edge XANES spectra for Si + -implanted HOPG. This energy is lower than those of the Si 1s→σ * resonance peaks in any other Si-containing materials. The intensity of the resonance peak showed strong polarization dependence, which suggests that the final state orbitals around the implanted Si atoms have π * -like character. It is concluded that the σ-type Si-C bonds produced by the Si + -ion implantation are nearly parallel to the graphite plane, and Si x C phase forms two-dimensionally spread graphite-like layer with sp 2 bonds

  6. Locking the local oscillator phase to the atomic phase via weak measurement

    International Nuclear Information System (INIS)

    Shiga, N; Takeuchi, M

    2012-01-01

    A new method is proposed to reduce the frequency noise of a local oscillator to the level of white phase noise by maintaining (not destroying by projective measurement) the coherence of the ensemble pseudo-spin of atoms over many measurement cycles. This method, which we call ‘atomic phase lock (APL)’, uses weak measurement to monitor the phase in the Ramsey method and repeat the cycle without initialization of the phase. APL will achieve white phase noise as long as the noise accumulated during dead time and the decoherence are smaller than the measurement noise. A numerical simulation confirmed that with APL, the Allan deviation is averaged down at a maximum rate that is proportional to the inverse of the total measurement time, τ -1 . In contrast, current atomic clocks that use projection measurement suppress the noise only to the white frequency noise level, in which case the Allan deviation scales as τ -1/2 . Faraday rotation is one way to achieve weak measurement for APL. The strength of Faraday rotation with 171 Yb + ions trapped in a linear rf-trap is evaluated, and the performance of APL is discussed. The main source of decoherence is a spontaneous emission, induced by the probe beam for Faraday rotation measurement. The Faraday rotation measurement can be repeated until the decoherence becomes comparable to the signal-to-noise ratio of the measurement. The number of cycles for a realistic experimental parameter is estimated to be ∼100. (paper)

  7. 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.

  8. Local photoconductivity of microcrystalline silicon thin films measured by conductive atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ledinsky, Martin; Fejfar, Antonin; Vetushka, Aliaksei; Stuchlik, Jiri; Rezek, Bohuslav; Kocka, Jan [Institute of Physics, Academy of Sciences of the Czech Republic, v.v.i. Cukrovarnicka 10, 162 00 Praha 6 (Czech Republic)

    2011-11-15

    Local currents measured under standard conductive atomic force microscopy (C-AFM) conditions on microcrystalline silicon ({mu}c-Si:H) thin films were studied. It was shown that the AFM detection diode illuminating the AFM cantilever (see the figure on the right side) 100 x enhanced the current flows through the photosensitive {mu}c-Si:H layer. The local current map and current-voltage characteristics were measured under dark conditions. This study enables mapping of both the dark current and photocurrent. C-AFM cantilever illuminated by the detection diode during measurement on {mu}c-Si:H thin film. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  9. Probing Local Ionic Dynamics in Functional Oxides: From Nanometer to Atomic Scale

    Science.gov (United States)

    Kalinin, Sergei

    2014-03-01

    Vacancy-mediated electrochemical reactions in oxides underpin multiple applications ranging from electroresistive memories, to chemical sensors to energy conversion systems such as fuel cells. Understanding the functionality in these systems requires probing reversible (oxygen reduction/evolution reaction) and irreversible (cathode degradation and activation, formation of conductive filaments) electrochemical processes. In this talk, I summarize recent advances in probing and controlling these transformations locally on nanometer level using scanning probe microscopy. The localized tip concentrates the electric field in the nanometer scale volume of material, inducing local transition. Measured simultaneously electromechanical response (piezoresponse) or current (conductive AFM) provides the information on the bias-induced changes in material. Here, I illustrate how these methods can be extended to study local electrochemical transformations, including vacancy dynamics in oxides such as titanates, LaxSr1-xCoO3, BiFeO3, and YxZr1-xO2. The formation of electromechanical hysteresis loops and their bias-, temperature- and environment dependences provide insight into local electrochemical mechanisms. In materials such as lanthanum-strontium cobaltite, mapping both reversible vacancy motion and vacancy ordering and static deformation is possible, and can be corroborated by post mortem STEM/EELS studies. In ceria, a broad gamut of electrochemical behaviors is observed as a function of temperature and humidity. The possible strategies for elucidation ionic motion at the electroactive interfaces in oxides using high-resolution electron microscopy and combined ex-situ and in-situ STEM-SPM studies are discussed. In the second part of the talk, probing electrochemical phenomena on in-situ grown surfaces with atomic resolution is illustrated. I present an approach based on the multivariate statistical analysis of the coordination spheres of individual atoms to reveal

  10. First local electrode atom probe analysis of magnetite (Fe3O4)

    International Nuclear Information System (INIS)

    Kuhlman, K.R.; Kelly, T.F.; Miller, M.K.

    2004-01-01

    Full text: We have successfully fabricated atom probe samples of a metamorphic magnetite and performed an analysis of one of these samples using a local electrode atom probe (LEAP). This particular magnetite, previously designated LP204-1, was extracted from a polymetamorphosed, granulite-facies marble and contains grain scale heterogeneity in its oxygen isotope ratios. Crystals of LP204-1 contain a high number density of nanometer-scale, disk-shaped Al-Mn-Fe-spinel precipitates making this magnetite particularly attractive for demonstrating the capabilities of the LEAP with regard to geological materials. Field ion microscope images of these magnetite crystals show precipitate size and morphology that agrees with previous results. A sample of LP-204-1 was analyzed in the LEAP, resulting in a cylindrical analyzed volume approx. 26 nm in diameter and 21 nm high. The mass spectrum contained nearly 106,000 atoms, 97.1 % of which were identified. Peaks for singly, doubly and triply ionized species were fully resolved. The analysis volume appeared to be purely magnetite, i.e. no precipitates were observed. If it is assumed that 77 % of the ions in the peak at 16 are O 2 ++ rather than O+, the stoichiometry measured for this sample using electron probe microanalysis is achieved. The high fraction of O 2 ++ can be explained by lack of a peak for O ++ and significant peaks for FeO x indicating a relatively low field strength, which in turn favors molecular ions. This work is an encouraging beginning for analysis of geological materials in atom probes. Refs. 4 (author)

  11. Lindhard's polarization parameter and atomic sum rules in the local plasma approximation

    DEFF Research Database (Denmark)

    Cabrera-Trujillo, R.; Apell, P.; Oddershede, J.

    2017-01-01

    In this work, we analyze the effects of Lindhard polarization parameter, χ, on the sum rule, Sp, within the local plasma approximation (LPA) as well as on the logarithmic sum rule Lp = dSp/dp, in both cases for the system in an initial excited state. We show results for a hydrogenic atom with nuc......In this work, we analyze the effects of Lindhard polarization parameter, χ, on the sum rule, Sp, within the local plasma approximation (LPA) as well as on the logarithmic sum rule Lp = dSp/dp, in both cases for the system in an initial excited state. We show results for a hydrogenic atom...... in terms of a screened charge Z* for the ground state. Our study shows that by increasing χ, the sum rule for p0 it increases, and the value p=0 provides the normalization/closure relation which remains fixed to the number of electrons for the same initial state. When p is fixed...

  12. Relativistic time-dependent local-density approximation theory and applications to atomic physics

    International Nuclear Information System (INIS)

    Parpia, F.Z.

    1984-01-01

    A time-dependent linear-response theory appropriate to the relativistic local-density approximation (RLDA) to quantum electrodynamics (QED) is developed. The resulting theory, the relativistic time-dependent local-density approximation (RTDLDA) is specialized to the treatment of electric excitations in closed-shell atoms. This formalism is applied to the calculation of atomic photoionization parameters in the dipole approximation. The static-field limit of the RTDLDA is applied to the calculation of dipole polarizabilities. Extensive numerical calculations of the photoionization parameters for the rare gases neon, argon, krypton, and xenon, and for mercury from the RTDLDA are presented and compared in detail with the results of other theories, in particular the relativistic random-phase approximation (RRPA), and with experimental measurements. The predictions of the RTDLDA are comparable with the RRPA calculations made to date. This is remarkable in that the RTDLDA entails appreciably less computational effort. Finally, the dipole polarizabilities predicted by the static-field RTDLDA are compared with other determinations of these quantities. In view of its simplicity, the static-field RTDLDA demonstrates itself to be one of the most powerful theories available for the calculation of dipole polarizabilities

  13. Quantitative measurement of local elasticity of SiOx film by atomic force acoustic microscopy

    International Nuclear Information System (INIS)

    Cun-Fu, He; Gai-Mei, Zhang; Bin, Wu

    2010-01-01

    In this paper the elastic properties of SiO x film are investigated quantitatively for local fixed point and qualitatively for overall area by atomic force acoustic microscopy (AFAM) in which the sample is vibrated at the ultrasonic frequency while the sample surface is touched and scanned with the tip contacting the sample respectively for fixed point and continuous measurements. The SiO x films on the silicon wafers are prepared by the plasma enhanced chemical vapour deposition (PECVD). The local contact stiffness of the tip-SiO x film is calculated from the contact resonance spectrum measured with the atomic force acoustic microscopy. Using the reference approach, indentation modulus of SiO x film for fixed point is obtained. The images of cantilever amplitude are also visualized and analysed when the SiO x surface is excited at a fixed frequency. The results show that the acoustic amplitude images can reflect the elastic properties of the sample. (classical areas of phenomenology)

  14. Localization and orientation of heavy-atom cluster compounds in protein crystals using molecular replacement

    International Nuclear Information System (INIS)

    Dahms, Sven O.; Kuester, Miriam; Streb, Carsten; Roth, Christian; Sträter, Norbert; Than, Manuel E.

    2013-01-01

    A new approach is presented that allows the efficient localization and orientation of heavy-atom cluster compounds used in experimental phasing by a molecular replacement procedure. This permits the calculation of meaningful phases up to the highest resolution of the diffraction data. Heavy-atom clusters (HA clusters) containing a large number of specifically arranged electron-dense scatterers are especially useful for experimental phase determination of large complex structures, weakly diffracting crystals or structures with large unit cells. Often, the determination of the exact orientation of the HA cluster and hence of the individual heavy-atom positions proves to be the critical step in successful phasing and subsequent structure solution. Here, it is demonstrated that molecular replacement (MR) with either anomalous or isomorphous differences is a useful strategy for the correct placement of HA cluster compounds. The polyoxometallate cluster hexasodium α-metatungstate (HMT) was applied in phasing the structure of death receptor 6. Even though the HA cluster is bound in alternate partially occupied orientations and is located at a special position, its correct localization and orientation could be determined at resolutions as low as 4.9 Å. The broad applicability of this approach was demonstrated for five different derivative crystals that included the compounds tantalum tetradecabromide and trisodium phosphotungstate in addition to HMT. The correct placement of the HA cluster depends on the length of the intramolecular vectors chosen for MR, such that both a larger cluster size and the optimal choice of the wavelength used for anomalous data collection strongly affect the outcome

  15. Predicting local field potentials with recurrent neural networks.

    Science.gov (United States)

    Kim, Louis; Harer, Jacob; Rangamani, Akshay; Moran, James; Parks, Philip D; Widge, Alik; Eskandar, Emad; Dougherty, Darin; Chin, Sang Peter

    2016-08-01

    We present a Recurrent Neural Network using LSTM (Long Short Term Memory) that is capable of modeling and predicting Local Field Potentials. We train and test the network on real data recorded from epilepsy patients. We construct networks that predict multi-channel LFPs for 1, 10, and 100 milliseconds forward in time. Our results show that prediction using LSTM outperforms regression when predicting 10 and 100 millisecond forward in time.

  16. Interatomic potentials from rainbow scattering of keV noble gas atoms under axial surface channeling

    International Nuclear Information System (INIS)

    Schueller, A.; Wethekam, S.; Mertens, A.; Maass, K.; Winter, H.; Gaertner, K.

    2005-01-01

    For grazing scattering of keV Ne and Ar atoms from a Ag(1 1 1) and a Cu(1 1 1) surface under axial surface channeling conditions we observe well defined peaks in the angular distributions for scattered projectiles. These peaks can be attributed to 'rainbow-scattering' and are closely related to the geometry of potential energy surfaces which can be approximated by the superposition of continuum potentials along strings of atoms in the surface plane. The dependence of rainbow angles on the scattering geometry provides stringent tests on the scattering potentials. From classical trajectory calculations based on universal (ZBL), adjusted Moliere (O'Connor and Biersack), and individual interatomic potentials we obtain corresponding rainbow angles for comparison with the experimental data. We find good overall agreement with the experiments for a description of trajectories based on adjusted Moliere and individual potentials, whereas the agreement is poorer for potentials with ZBL screening

  17. Atomic mechanism of shear localization during indentation of a nanostructured metal

    International Nuclear Information System (INIS)

    Sansoz, F.; Dupont, V.

    2007-01-01

    Shear localization is an important mode of deformation in nanocrystalline metals. However, it is very difficult to verify the existence of local shear planes in nanocrystalline metals experimentally. Sharp indentation techniques may provide novel opportunities to investigate the effect of shear localization at different length scales, but the relationship between indentation response and atomic-level shear band formation has not been fully addressed. This paper describes an effort to provide direct insight on the mechanism of shear localization during indentation of nanocrystalline metals from atomistic simulations. Molecular statics is performed with the quasi-continuum method to simulate the indentation of single crystal and nanocrystalline Al with a sharp cylindrical probe. In the nanocrystalline regime, two grain sizes are investigated, 5 nm and 10 nm. We find that the indentation of nanocrystalline metals is characterized by serrated plastic flow. This effect seems to be independent of the grain size. Serration in nanocrystalline metals is found to be associated with the formation of shear bands by sliding of aligned interfaces and intragranular slip, which results in deformation twinning

  18. Effects of mode profile on tunneling and traversal of ultracold atoms through vacuum-induced potentials

    Science.gov (United States)

    Badshah, Fazal; Irfan, Muhammad; Qamar, Sajid; Qamar, Shahid

    2016-04-01

    We consider the resonant interaction of an ultracold two-level atom with an electromagnetic field inside a high-Q micromaser cavity. In particular, we study the tunneling and traversal of ultracold atoms through vacuum-induced potentials for secant hyperbolic square and sinusoidal cavity mode functions. The phase time which may be considered as an appropriate measure of the time required for the atoms to cross the cavity, significantly modifies with the change of cavity mode profile. For example, switching between the sub and superclassical behaviors in phase time can occur due to the mode function. Similarly, negative phase time appears for the transmission of the two-level atoms in both excited and ground states for secant hyperbolic square mode function which is in contrast to the mesa mode case.

  19. Exploring a potential energy surface by machine learning for characterizing atomic transport

    Science.gov (United States)

    Kanamori, Kenta; Toyoura, Kazuaki; Honda, Junya; Hattori, Kazuki; Seko, Atsuto; Karasuyama, Masayuki; Shitara, Kazuki; Shiga, Motoki; Kuwabara, Akihide; Takeuchi, Ichiro

    2018-03-01

    We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for atomic transport. The proposed method generates numerous random samples of the entire potential energy surface (PES) from a probabilistic Gaussian process model of the PES, which enables defining the likelihood of the dominant points. The robustness and efficiency of the method are demonstrated on a dozen model cases for proton diffusion in oxides, in comparison with a conventional nudge elastic band method.

  20. Atomic resolution electrostatic potential mapping of graphene sheets by off-axis electron holography

    Energy Technology Data Exchange (ETDEWEB)

    Cooper, David, E-mail: david.cooper@cea.fr [University Grenoble Alpes, F-38000 Grenoble (France); CEA, LETI, MINATEC Campus, F-38054, Grenoble (France); Pan, Cheng-Ta; Haigh, Sarah [School of Materials, The University of Manchester, Manchester M13 9PL (United Kingdom)

    2014-06-21

    Off-axis electron holography has been performed at atomic resolution with the microscope operated at 80 kV to provide electrostatic potential maps from single, double, and triple layer graphene. These electron holograms have been reconstructed in order to obtain information about atomically resolved and mean inner potentials. We propose that off-axis electron holography can now be used to measure the electrical properties in a range of two-dimensional semiconductor materials and three dimensional devices comprising stacked layers of films to provide important information about their electrical properties.

  1. Atomic resolution electrostatic potential mapping of graphene sheets by off-axis electron holography

    International Nuclear Information System (INIS)

    Cooper, David; Pan, Cheng-Ta; Haigh, Sarah

    2014-01-01

    Off-axis electron holography has been performed at atomic resolution with the microscope operated at 80 kV to provide electrostatic potential maps from single, double, and triple layer graphene. These electron holograms have been reconstructed in order to obtain information about atomically resolved and mean inner potentials. We propose that off-axis electron holography can now be used to measure the electrical properties in a range of two-dimensional semiconductor materials and three dimensional devices comprising stacked layers of films to provide important information about their electrical properties.

  2. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

    International Nuclear Information System (INIS)

    Hay, P.J.; Wadt, W.R.

    1985-01-01

    Ab initio effective core potentials (ECP's) have been generated to replace the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the second and third transition series relative ECP's have been generated which also incorporate the mass--velocity and Darwin relativistic effects into the potential. The ab initio ECP's should facilitate valence electron calculations on molecules containing transition-metal atoms with accuracies approaching all-electron calculations at a fraction of the computational cost. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3d,4s,4p), (4d,5s,5p), and (5d,6s,6p) orbitals of the first, second, and third transition series atoms, respectively. All-electron and valence-electron atomic excitation energies are also compared for the low-lying states of Sc--Hg, and the valence-electron calculations are found to reproduce the all-electron excitation energies (typically within a few tenths of an eV)

  3. Local elasticity and adhesion of nanostructures on Drosophila melanogaster wing membrane studied using atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Wagner, Ryan, E-mail: rbwagner@purdue.edu [School of Mechanical Engineering, Purdue University, West Lafayette (United States); Brick Nanotechnology Center, Purdue University, West Lafayette (United States); Pittendrigh, Barry R. [Department of Entomology, University of Illinois, Champaign (United States); Raman, Arvind, E-mail: raman@purdue.edu [School of Mechanical Engineering, Purdue University, West Lafayette (United States); Brick Nanotechnology Center, Purdue University, West Lafayette (United States)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer We studied the wing membrane of Drosophila melanogaster with atomic force microscopy. Black-Right-Pointing-Pointer We report the structure, elasticity, and adhesion on the wing membrane in air and nitrogen environments. Black-Right-Pointing-Pointer Results provide insight into the nature of the wing membrane enabling the development of biomimetic surface and micro air vehicles. - Abstract: Insect wings have a naturally occurring, complex, functional, hierarchical microstructure and nanostructure, which enable a remarkably water-resistant and self-cleaning surface. Insect wings are used as a basis for engineering biomimetic materials; however, the material properties of these nanostructures such as local elastic modulus and adhesion are poorly understood. We studied the wings of the Canton-S strain of Drosophila melanogaster (hereafter referred to as Drosophila) with atomic force microscopy (AFM) to quantify the local material properties of Drosophila wing surface nanostructures. The wings are found to have a hierarchical structure of 10-20 {mu}m long, 0.5-1 {mu}m diameter hair, and at a much smaller scale, 100 nm diameter and 30-60 nm high bumps. The local properties of these nanoscale bumps were studied under ambient and dry conditions with force-volume AFM. The wing membrane was found to have a elastic modulus on the order of 1000 MPa and the work of adhesion between the probe and wing membrane surface was found to be on the order of 100 mJ/m{sup 2}, these properties are the same order of magnitude as common thermoplastic polymers such as polyethylene. The difference in work of adhesion between the nanoscale bump and membrane does not change significantly between ambient (relative humidity of 30%) or dry conditions. This suggests that the nanoscale bumps and the surrounding membrane are chemically similar and only work to increase hydrophobicity though surface roughening or the geometric lotus effect.

  4. Local elasticity and adhesion of nanostructures on Drosophila melanogaster wing membrane studied using atomic force microscopy

    International Nuclear Information System (INIS)

    Wagner, Ryan; Pittendrigh, Barry R.; Raman, Arvind

    2012-01-01

    Highlights: ► We studied the wing membrane of Drosophila melanogaster with atomic force microscopy. ► We report the structure, elasticity, and adhesion on the wing membrane in air and nitrogen environments. ► Results provide insight into the nature of the wing membrane enabling the development of biomimetic surface and micro air vehicles. - Abstract: Insect wings have a naturally occurring, complex, functional, hierarchical microstructure and nanostructure, which enable a remarkably water-resistant and self-cleaning surface. Insect wings are used as a basis for engineering biomimetic materials; however, the material properties of these nanostructures such as local elastic modulus and adhesion are poorly understood. We studied the wings of the Canton-S strain of Drosophila melanogaster (hereafter referred to as Drosophila) with atomic force microscopy (AFM) to quantify the local material properties of Drosophila wing surface nanostructures. The wings are found to have a hierarchical structure of 10–20 μm long, 0.5–1 μm diameter hair, and at a much smaller scale, 100 nm diameter and 30–60 nm high bumps. The local properties of these nanoscale bumps were studied under ambient and dry conditions with force-volume AFM. The wing membrane was found to have a elastic modulus on the order of 1000 MPa and the work of adhesion between the probe and wing membrane surface was found to be on the order of 100 mJ/m 2 , these properties are the same order of magnitude as common thermoplastic polymers such as polyethylene. The difference in work of adhesion between the nanoscale bump and membrane does not change significantly between ambient (relative humidity of 30%) or dry conditions. This suggests that the nanoscale bumps and the surrounding membrane are chemically similar and only work to increase hydrophobicity though surface roughening or the geometric lotus effect.

  5. Fluorescence detection of white-beam X-ray absorption anisotropy: towards element-sensitive projections of local atomic structure

    International Nuclear Information System (INIS)

    Korecki, P.; Tolkiehn, M.; Dąbrowski, K. M.; Novikov, D. V.

    2011-01-01

    A method for a direct measurement of X-ray projections of the atomic structure is described. Projections of the atomic structure around Nb atoms in a LiNbO 3 single crystal were obtained from a white-beam X-ray absorption anisotropy pattern detected using Nb K fluorescence. Projections of the atomic structure around Nb atoms in a LiNbO 3 single crystal were obtained from a white-beam X-ray absorption anisotropy (XAA) pattern detected using Nb K fluorescence. This kind of anisotropy results from the interference of X-rays inside a sample and, owing to the short coherence length of a white beam, is visible only at small angles around interatomic directions. Consequently, the main features of the recorded XAA corresponded to distorted real-space projections of dense-packed atomic planes and atomic rows. A quantitative analysis of XAA was carried out using a wavelet transform and allowed well resolved projections of Nb atoms to be obtained up to distances of 10 Å. The signal of nearest O atoms was detected indirectly by a comparison with model calculations. The measurement of white-beam XAA using characteristic radiation indicates the possibility of obtaining element-sensitive projections of the local atomic structure in more complex samples

  6. Concerning the theory of radiation cascades of atomic collisions in a solid with an arbitrary interatomic interaction potential

    International Nuclear Information System (INIS)

    Ryazanov, A.I.; Metelkin, E.V.

    1980-01-01

    Cascades of atomic collisions created by high energy particles as a result of irradiation of solids by them are considered. The solution of the problem is based on the investigation of the Boltzmann stationary kinetic equation for moving atoms. For this equation a model scattering indicatrix is constructed with an arbitrary form of the potential of interaction of moving atoms with lattice atoms. The choice of the model scattering indicatrix of atoms is determined by the normalization, the average energy loss in a single collision and by the deviation of the energy losses really occurring in the collision from the mean value, as well as by the initial kinetic equation for moving atoms. The energy distribution of moving atoms for arbitrary interatomic interaction potentials has been obtained using the constructed model scattering indicatrix. On the basis of the theory constructed a cascade is calculated with an interatomic interaction potential in the form of the Thomas-Fermi potential and the power potential. (author)

  7. Transport and interaction blockade of cold bosonic atoms in a triple-well potential

    International Nuclear Information System (INIS)

    Schlagheck, P; Malet, F; Cremon, J C; Reimann, S M

    2010-01-01

    We theoretically investigate the transport properties of cold bosonic atoms in a quasi-one-dimensional (1D) triple-well potential that consists of two large outer wells, which act as microscopic source and drain reservoirs, and a small inner well, which represents a quantum-dot-like scattering region. Bias and gate 'voltages' introduce a time-dependent tilt of the triple-well configuration, and are used to shift the energetic level of the inner well with respect to the outer ones. By means of exact diagonalization considering a total number of six atoms in the triple-well potential, we find diamond-like structures for the occurrence of single-atom transport in the parameter space spanned by the bias and gate voltages. We discuss the analogy with Coulomb blockade in electronic quantum dots, and point out how one can infer the interaction energy in the central well from the distance between the diamonds.

  8. Nonlinear theory of scattering by localized potentials in metals

    Energy Technology Data Exchange (ETDEWEB)

    Howard, I A [Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp (Belgium); March, N H [Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp (Belgium); Oxford University, Oxford (United Kingdom); Echenique, P M [Donostia International Physics Center (DIPC), 20018 San Sebastian, Basque Country (Spain); Departamento de Fisica de Materiales and Centro Mixto CSIC-UPV/EHU, Facultad de Quimicas, UPV/EHU, Apartado 1072, 20080, San Sebastian (Spain)

    2003-11-14

    In early work, March and Murray gave a perturbation theory of the Dirac density matrix {gamma}(r, r') generated by a localized potential V(r) embedded in an initially uniform Fermi gas to all orders in V(r). For potentials sufficiently slowly varying in space, they summed the resulting series for r' = r to regain the Thomas-Fermi density {rho}(r) {proportional_to} [{mu} - V(r)]{sup 3/2}, with {mu} the chemical potential of the Fermi gas. For an admittedly simplistic repulsive central potential V(r) = vertical bar A vertical bar exp(-cr), it is first shown here that what amounts to the sum of the March-Murray series for the s-wave (only) contribution to the density, namely {rho}{sub s}(r, {mu}), can be obtained in closed form. Furthermore, for specific numerical values of A and c in this exponential potential, the long-range behaviour of {rho}{sub s}(r, {mu}) is related to the zero-potential form of March and Murray, which merely suffers a {mu}-dependent phase shift. This result is interpreted in relation to the recent high density screening theorem of Zaremba, Nagy and Echenique. A brief discussion of excess electrical resistivity caused by nonlinear scattering in a Fermi gas is added; this now involves an off-diagonal local density of states. Finally, for periodic lattices, contact is made with the quantum-mechanical defect centre models of Koster and Slater (1954 Phys. Rev. 96 1208) and of Beeby (1967 Proc. R. Soc. A 302 113), and also with the semiclassical approximation of Friedel (1954 Adv. Phys. 3 446). In appendices, solvable low-dimensional models are briefly summarized.

  9. Designing coarse grained-and atom based-potentials for protein-protein docking

    Directory of Open Access Journals (Sweden)

    Tobi Dror

    2010-11-01

    Full Text Available Abstract Background Protein-protein docking is a challenging computational problem in functional genomics, particularly when one or both proteins undergo conformational change(s upon binding. The major challenge is to define a scoring function soft enough to tolerate these changes and specific enough to distinguish between near-native and "misdocked" conformations. Results Using a linear programming (LP technique, we developed two types of potentials: (i Side chain-based and (ii Heavy atom-based. To achieve this we considered a set of 161 transient complexes and generated a large set of putative docked structures (decoys, based on a shape complementarity criterion, for each complex. The demand on the potentials was to yield, for the native (correctly docked structure, a potential energy lower than those of any of the non-native (misdocked structures. We show that the heavy atom-based potentials were able to comply with this requirement but not the side chain-based one. Thus, despite the smaller number of parameters, the capability of heavy atom-based potentials to discriminate between native and "misdocked" conformations is improved relative to those of the side chain-based potentials. The performance of the atom-based potentials was evaluated by a jackknife test on a set of 50 complexes taken from the Zdock2.3 decoys set. Conclusions Our results show that, using the LP approach, we were able to train our potentials using a dataset of transient complexes only the newly developed potentials outperform three other known potentials in this test.

  10. Localization and orientation of heavy-atom cluster compounds in protein crystals using molecular replacement.

    Science.gov (United States)

    Dahms, Sven O; Kuester, Miriam; Streb, Carsten; Roth, Christian; Sträter, Norbert; Than, Manuel E

    2013-02-01

    Heavy-atom clusters (HA clusters) containing a large number of specifically arranged electron-dense scatterers are especially useful for experimental phase determination of large complex structures, weakly diffracting crystals or structures with large unit cells. Often, the determination of the exact orientation of the HA cluster and hence of the individual heavy-atom positions proves to be the critical step in successful phasing and subsequent structure solution. Here, it is demonstrated that molecular replacement (MR) with either anomalous or isomorphous differences is a useful strategy for the correct placement of HA cluster compounds. The polyoxometallate cluster hexasodium α-metatungstate (HMT) was applied in phasing the structure of death receptor 6. Even though the HA cluster is bound in alternate partially occupied orientations and is located at a special position, its correct localization and orientation could be determined at resolutions as low as 4.9 Å. The broad applicability of this approach was demonstrated for five different derivative crystals that included the compounds tantalum tetradecabromide and trisodium phosphotungstate in addition to HMT. The correct placement of the HA cluster depends on the length of the intramolecular vectors chosen for MR, such that both a larger cluster size and the optimal choice of the wavelength used for anomalous data collection strongly affect the outcome.

  11. The Effect of the Shape of Atomic Potential on the Diffraction Pattern ...

    African Journals Online (AJOL)

    We have simulated the diffraction patterns of both periodic and quasiperiodic monatomic chains using the code Laue (written by Silsbee and Drager) and investigated the effects of the shape of the atomic potential. Three fundamental differences between the diffraction patterns of periodic and quasiperiodic monatomic chain ...

  12. Optical potential study of positron scattering by hydrogenic-type atoms

    International Nuclear Information System (INIS)

    Kuru Ratnavelu; Nithyanandan Natchimuthu; Kalai Kumar Rajgopal

    1999-01-01

    An optical potential method based on the close-coupling formalism has been implemented to study positron scattering by hydrogenic-type atoms. The present work will be reviewed in the context of other theories. Preliminary results will be presented and compared with experimental results. (author)

  13. The potentials and challenges of electron microscopy in the study of atomic chains

    Science.gov (United States)

    Banhart, Florian; Torre, Alessandro La; Romdhane, Ferdaous Ben; Cretu, Ovidiu

    2017-04-01

    The article is a brief review on the potential of transmission electron microscopy (TEM) in the investigation of atom chains which are the paradigm of a strictly one-dimensional material. After the progress of TEM in the study of new two-dimensional materials, microscopy of free-standing one-dimensional structures is a new challenge with its inherent potentials and difficulties. In-situ experiments in the TEM allowed, for the first time, to generate isolated atomic chains consisting of metals, carbon or boron nitride. Besides having delivered a solid proof for the existence of atomic chains, in-situ TEM studies also enabled us to measure the electrical properties of these fundamental linear structures. While ballistic quantum conductivity is observed in chains of metal atoms, electrical transport in chains of sp1-hybridized carbon is limited by resonant states and reflections at the contacts. Although substantial progress has been made in recent TEM studies of atom chains, fundamental questions have to be answered, concerning the structural stability of the chains, bonding states at the contacts, and the suitability for applications in nanotechnology. Contribution to the topical issue "The 16th European Microscopy Congress (EMC 2016)", edited by Richard Brydson and Pascale Bayle-Guillemaud

  14. 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.

  15. Potential of mutation breeding in improving Indonesian local rice varieties

    International Nuclear Information System (INIS)

    Sobrizal

    2016-01-01

    Rice (Oryza sativa L.) is an important cereal crops for human nutrition, this species can be divided into sub-species i.e. Indica and Japonica. Japonica sub-species consists of Temprate and Tropical Japonica (it is called as Javanica) groups. Mostly Javanica group originated from Indonesia, the people mentioned as Indonesian local varieties, it was covering more than 8000 varieties. This paper aims is to discuss the potential of mutation breeding, success stories and on going activities improved genetically the local rice varieties. Indonesian local varieties have been tested naturally for resistance to biotic and abiotic stresses so that they become useful collections of genetic resources. They usually adapted well toa specific environment where they grow largely, having good aroma and eating quality, but they have some weakness such very long growth duration, susceptible to lodging, unresponsive to fertilizer, and low yield. Seed multiplication is usually conducted by collecting seeds from farmer's fields so that the seed quality, especially for seeds purity level is very low. Improvements of seed quality is usually conducted through purification of exciting varieties, then, the result is released as a new variety. Other ways, some new varieties were improved through mutation breeding, for example, an early maturing mutant variety of Pandan Putri derived from irradiated Pandan Wangi variety from Cianjur area. The success story to reduce harvest age of Pandan Wangi variety through mutation breeding, it was triggers other local governments to use nuclear technology in improving agronomic traits of their local rice varieties, without altered another good characters. (author)

  16. Atomic quantum simulation of the lattice gauge-Higgs model: Higgs couplings and emergence of exact local gauge symmetry.

    Science.gov (United States)

    Kasamatsu, Kenichi; Ichinose, Ikuo; Matsui, Tetsuo

    2013-09-13

    Recently, the possibility of quantum simulation of dynamical gauge fields was pointed out by using a system of cold atoms trapped on each link in an optical lattice. However, to implement exact local gauge invariance, fine-tuning the interaction parameters among atoms is necessary. In the present Letter, we study the effect of violation of the U(1) local gauge invariance by relaxing the fine-tuning of the parameters and showing that a wide variety of cold atoms is still a faithful quantum simulator for a U(1) gauge-Higgs model containing a Higgs field sitting on sites. The clarification of the dynamics of this gauge-Higgs model sheds some light upon various unsolved problems, including the inflation process of the early Universe. We study the phase structure of this model by Monte Carlo simulation and also discuss the atomic characteristics of the Higgs phase in each simulator.

  17. Identification of local myocardial repolarization time by bipolar electrode potential.

    Science.gov (United States)

    Namba, Tsunetoyo; Todo, Takahiro; Yao, Takenori; Ashihara, Takashi; Haraguchi, Ryo; Nakazawa, Kazuo; Ikeda, Takanori; Ohe, Tohru

    2007-01-01

    The aim of this study was to investigate whether bipolar electrode potentials (BEPs) reflect local myocardial repolarization dynamics, using computer simulation. Simulated action potential and BEP mapping of myocardial tissue during fibrillation was performed. The BEP was modified to make all the fluctuations have the same polarity. Then, the modified BEP (mBEP) was transformed to "dynamic relative amplitude" (DRA) designed to make all the fluctuations have the similar amplitude. The repolarization end point corresponded to the end of the repolarization-related small fluctuation that clearly appeared in the DRA of mBEP. Using the DRA of mBEP, we could reproduce the repolarization dynamics in the myocardial tissue during fibrillation. The BEP may facilitate identifying the repolarization time. Furthermore, BEP mapping has the possibility that it would be available for evaluating repolarization behavior in myocardial tissue even during fibrillation. The accuracy of activation-recovery interval was also reconfirmed.

  18. 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.

  19. Electronic excitation of atoms and molecules by electron impact in a linear algebraic, separable potential approach

    International Nuclear Information System (INIS)

    Collins, L.A.; Schneider, B.I.

    1984-01-01

    The linear algebraic, separable potential approach is applied to the electronic excitation of atoms and molecules by electron impact. By representing the exchange and off-diagonal direct terms on a basis, the standard set of coupled inelastic equations is reduced to a set of elastic inhomogeneous equations. The procedure greatly simplifies the formulation by allowing a large portion of the problem to be handled by standard bound-state techniques and by greatly reducing the order of the scattering equations that must be solved. Application is made to the excitation of atomic hydrogen in the three-state close-coupling (1s, 2s, 2p) approximation. (author)

  20. Localization of the antimony impurity atoms in the PbTe lattice determined by the Moessbauer emission spectroscopy

    International Nuclear Information System (INIS)

    Masterov, V.F.; Nasredinov, F.S.; Nemov, S.A.; Seregin, P.P.; Troitskaya, N.N.; Bondarevskij, S.I.

    1997-01-01

    The 119 Sb ( 119m Sn) emission Moessbauer spectroscopy has shown that a localization of the antimony impurity atoms in the PbTe lattice is affected by the conductivity type of the host material, the antimony atoms occupied mainly anion and cation sites in n-type and p-type samples, respectively. The 119 Sn impurity in the anion sublattice of PbTe formed an decay. Its charge state was shown to be independent of the Fermi level position

  1. Potential of biofertilisers to improve performance of local genotype tomatoes

    Directory of Open Access Journals (Sweden)

    Carmen Puia

    2017-09-01

    Full Text Available Complex microbial communities in the plant rhizosphere are responsible for their success in ecosystems. Supplementary inoculation of soil with mycorrhizal fungi and rhizospheric bacteria may act as a plant growth-promoting factor. The present study aims to assess the potential use of biofertilisers on tomato as a way of increasing yield and stability of root exploration area. The experiment was set up in greenhouse, regarding the evaluation of growing dynamics of plants, mycorrhization level and obtained yield. The identification of effective inoculation variants can lead to a standardisation of technologies of growing for local plant genotypes. Data analysis was performed based on the ANOVA test, followed by Tukey HSD, principal component analysis and cluster analysis in order to identify the potential of bioproducts to stimulate the development of tomato plants. Application of bacterial biofertilisers does not stimulate enough the aboveground development of plants. An antagonistic reaction is visible between exogenous mycorrhizas and those specific in soil, acting slightly different for each genotype. Mycorrhizal level in root systems is more dependent on applied biofertilisers than on analyzed genotypes. For the variants without additional fertilisers, a high level of mycorrhization is visible only after 75 days from the transplantation. Based on results we can conclude that microbial active fertilisers may represent viable solutions to increase yield capacity and root exploration area for local tomato genotypes.

  2. From neurons to circuits: linear estimation of local field potentials

    Science.gov (United States)

    Rasch, Malte; Logthetis, Nikos K.; Kreiman, Gabriel

    2010-01-01

    Extracellular physiological recordings are typically separated into two frequency bands: local field potentials (LFPs, a circuit property) and spiking multi-unit activity (MUA). There has been increased interest in LFPs due to their correlation with fMRI measurements and the possibility of studying local processing and neuronal synchrony. To further understand the biophysical origin of LFPs, we asked whether it is possible to estimate their time course based on the spiking activity from the same or nearby electrodes. We used Signal Estimation Theory to show that a linear filter operation on the activity of one/few neurons can explain a significant fraction of the LFP time course in the macaque primary visual cortex. The linear filter used to estimate the LFPs had a stereotypical shape characterized by a sharp downstroke at negative time lags and a slower positive upstroke for positve time lags. The filter was similar across neocortical regions and behavioral conditions including spontaneous activity and visual stimulation. The estimations had a spatial resolution of ~1 mm and a temporal resolution of ~200 ms. By considering a causal filter, we observed a temporal asymmetry such that the positive time lags in the filter contributed more to the LFP estimation than negative time lags. Additionally, we showed that spikes occurring within ~10 ms of spikes from nearby neurons yielded better estimation accuracies than nonsynchronous spikes. In sum, our results suggest that at least some circuit-level local properties of the field potentials can be predicted from the activity of one or a few neurons. PMID:19889990

  3. Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states.

    Science.gov (United States)

    Sirjoosingh, Andrew; Hammes-Schiffer, Sharon

    2011-03-24

    The distinction between proton-coupled electron transfer (PCET) and hydrogen atom transfer (HAT) mechanisms is important for the characterization of many chemical and biological processes. PCET and HAT mechanisms can be differentiated in terms of electronically nonadiabatic and adiabatic proton transfer, respectively. In this paper, quantitative diagnostics to evaluate the degree of electron-proton nonadiabaticity are presented. Moreover, the connection between the degree of electron-proton nonadiabaticity and the physical characteristics distinguishing PCET from HAT, namely, the extent of electronic charge redistribution, is clarified. In addition, a rigorous diabatization scheme for transforming the adiabatic electronic states into charge-localized diabatic states for PCET reactions is presented. These diabatic states are constructed to ensure that the first-order nonadiabatic couplings with respect to the one-dimensional transferring hydrogen coordinate vanish exactly. Application of these approaches to the phenoxyl-phenol and benzyl-toluene systems characterizes the former as PCET and the latter as HAT. The diabatic states generated for the phenoxyl-phenol system possess physically meaningful, localized electronic charge distributions that are relatively invariant along the hydrogen coordinate. These diabatic electronic states can be combined with the associated proton vibrational states to generate the reactant and product electron-proton vibronic states that form the basis of nonadiabatic PCET theories. Furthermore, these vibronic states and the corresponding vibronic couplings may be used to calculate rate constants and kinetic isotope effects of PCET reactions.

  4. Photo-assisted local oxidation of GaN using an atomic force microscope

    International Nuclear Information System (INIS)

    Hwang, J S; Hu, Z S; Lu, T Y; Chen, L W; Chen, S W; Lin, T Y; Hsiao, C-L; Chen, K-H; Chen, L-C

    2006-01-01

    This paper introduces a photo-assisted atomic force microscope (AFM) local oxidation technique which is capable of producing highly smooth oxide patterns with heights reaching several tens of nanometres on both n- and p-types of GaN (and in principle on most semiconductors) without the use of chemicals. The novel methodology relies on UV illumination of the surface of the substrate during conventional AFM local oxidation. A low 1.2 V threshold voltage for n-type GaN was obtained, which can be explained by UV photo-generation of excess electron-hole pairs in the substrate near the junction, thereby reducing the electric field required to drive carrier flow through the tip-sample Schottky barrier. It was demonstrated that the presence or absence of light alone was sufficient to switch the growth of the oxide on or off. The photo-assisted AFM oxidation technique is of immediate interest to the semiconductor industry for the fabrication of GaN-based complementary metal-oxide-semiconductor devices and nanodevices, improves chances for AFM-type data storage, and presents new degrees of freedom for process control technique

  5. Study of Li atom diffusion in amorphous Li3PO4 with neural network potential

    Science.gov (United States)

    Li, Wenwen; Ando, Yasunobu; Minamitani, Emi; Watanabe, Satoshi

    2017-12-01

    To clarify atomic diffusion in amorphous materials, which is important in novel information and energy devices, theoretical methods having both reliability and computational speed are eagerly anticipated. In the present study, we applied neural network (NN) potentials, a recently developed machine learning technique, to the study of atom diffusion in amorphous materials, using Li3PO4 as a benchmark material. The NN potential was used together with the nudged elastic band, kinetic Monte Carlo, and molecular dynamics methods to characterize Li vacancy diffusion behavior in the amorphous Li3PO4 model. By comparing these results with corresponding DFT calculations, we found that the average error of the NN potential is 0.048 eV in calculating energy barriers of diffusion paths, and 0.041 eV in diffusion activation energy. Moreover, the diffusion coefficients obtained from molecular dynamics are always consistent with those from ab initio molecular dynamics simulation, while the computation speed of the NN potential is 3-4 orders of magnitude faster than DFT. Lastly, the structure of amorphous Li3PO4 and the ion transport properties in it were studied with the NN potential using a large supercell model containing more than 1000 atoms. The formation of P2O7 units was observed, which is consistent with the experimental characterization. The Li diffusion activation energy was estimated to be 0.55 eV, which agrees well with the experimental measurements.

  6. New correlation potential for the local-spin-density functional formalism. II

    International Nuclear Information System (INIS)

    Kolar, M.; Farkas, L.

    1982-01-01

    Using the new parameterization for the correlation potential which seems to be the best that is at present available within the local-spin-density (LSD) functional formalism, the Fermi contact term in light atoms (up to Ni) is calculated. Although the overall improvement of the previous LSD results is obtained, discrepancy between theory and experiment remains rather large. It seems that the local approximation for exchange and correlation fails to predict such quantities as magnetic-moment density near the nucleus. It is also shown that the self-interaction correction does not remedy this failure. Further, the effect of the nonzero nuclear radius is investigated and found to be most important in the lightest atoms (e.g. a factor of 0.664 appears in the case of Li). This fact was omitted in all previous calculations and throws doubt on the reported excellent agreement of the results of many-body perturbation theory with experiment. It was also verified that the contact approximation of the Fermi contact term is really good enough. (author)

  7. Diffuse versus square-well confining potentials in modelling A-C60 atoms

    International Nuclear Information System (INIS)

    Dolmatov, V K; King, J L; Oglesby, J C

    2012-01-01

    A perceived advantage for the replacement of a discontinuous square-well pseudo-potential, which is often used by various researchers as an approximation to the actual C 60 cage potential in calculations of endohedral atoms A-C 60 , by a more realistic diffuse potential is explored. The photoionization of endohedral H-C 60 and Xe-C 60 is chosen as the case study. The diffuse potential is modelled by a combination of two Woods-Saxon potentials. It is demonstrated that photoionization spectra of A-C 60 atoms are largely insensitive to the degree η of diffuseness of the potential borders, in a reasonably broad range of ηs. These spectra are found to be insensitive to discontinuity of the square-well potential as well. Both potentials result in practically identical calculated spectra. New numerical values for the set of square-well parameters, which lead to a better agreement between experimental and theoretical data for A-C 60 spectra, are recommended for future studies. (paper)

  8. Phonon-mediated decay of an atom in a surface-induced potential

    International Nuclear Information System (INIS)

    Kien, Fam Le; Hakuta, K.; Dutta Gupta, S.

    2007-01-01

    We study phonon-mediated transitions between translational levels of an atom in a surface-induced potential. We present a general master equation governing the dynamics of the translational states of the atom. In the framework of the Debye model, we derive compact expressions for the rates for both upward and downward transitions. Numerical calculations for the transition rates are performed for a deep silica-induced potential allowing for a large number of bound levels as well as free states of a cesium atom. The total absorption rate is shown to be determined mainly by the bound-to-bound transitions for deep bound levels and by bound-to-free transitions for shallow bound levels. Moreover, the phonon emission and absorption processes can be orders of magnitude larger for deep bound levels as compared to the shallow bound ones. We also study various types of transitions from free states. We show that, for thermal atomic cesium with a temperature in the range from 100 μK to 400 μK in the vicinity of a silica surface with a temperature of 300 K, the adsorption (free-to-bound decay) rate is about two times larger than the heating (free-to-free upward decay) rate, while the cooling (free-to-free downward decay) rate is negligible

  9. Bound and scattering states with non-local potentials.

    Energy Technology Data Exchange (ETDEWEB)

    Viviani, M; Girlanda, L; Kievsky, A; Marcucci, L E; Rosati, S; Schiavilla, R

    2007-06-01

    The application of the hyperspherical harmonics method to the case of non-local potentials is described. Given the properties of the hyperspherical harmonic functions, there are no difficulties in considering the approach in both coordinate and momentum space. The results for the 3H and 4He binding energies and n - 3H scattering lengths are found to be in good agreement with those obtained with other different techniques. A study of the 4He form factor is also reported, with a careful investigation of the contribution from isospin symmetry violation. Its effect on parity violating elastic scattering of polarized electrons from 4He is investigated. In particular, a simple analysis of the recently measured left-right asymmetry at low Q2 shows that the contribution of these isospin admixture are found of comparable magnitude to that associated with strangeness components in the nucleon electric form factor.

  10. The local field potential reflects surplus spike synchrony

    DEFF Research Database (Denmark)

    Denker, Michael; Roux, Sébastien; Lindén, Henrik

    2011-01-01

    While oscillations of the local field potential (LFP) are commonly attributed to the synchronization of neuronal firing rate on the same time scale, their relationship to coincident spiking in the millisecond range is unknown. Here, we present experimental evidence to reconcile the notions...... of synchrony at the level of spiking and at the mesoscopic scale. We demonstrate that only in time intervals of significant spike synchrony that cannot be explained on the basis of firing rates, coincident spikes are better phase locked to the LFP than predicted by the locking of the individual spikes....... This effect is enhanced in periods of large LFP amplitudes. A quantitative model explains the LFP dynamics by the orchestrated spiking activity in neuronal groups that contribute the observed surplus synchrony. From the correlation analysis, we infer that neurons participate in different constellations...

  11. Copper atoms embedded in hexagonal boron nitride as potential catalysts for CO oxidation: A first-principles investigation

    KAUST Repository

    Liu, Xin; Duan, Ting; Sui, Yanhui; Meng, Changgong; Han, Yu

    2014-01-01

    We addressed the electronic structure of Cu atoms embedded in hexagonal boron nitride (h-BN) and their catalytic role in CO oxidation by first-principles-based calculations. We showed that Cu atoms prefer to bind directly with the localized defects

  12. Time-Averaged Adiabatic Potentials: Versatile Matter-Wave Guides and Atom Traps

    International Nuclear Information System (INIS)

    Lesanovsky, Igor; Klitzing, Wolf von

    2007-01-01

    We demonstrate a novel class of trapping potentials, time-averaged adiabatic potentials (TAAP), which allows the generation of a large variety of traps for quantum gases and matter-wave guides for atom interferometers. Examples include stacks of pancakes, rows of cigars, and multiple rings or sickles. The traps can be coupled through controllable tunneling barriers or merged altogether. We present analytical expressions for pancake-, cigar-, and ring-shaped traps. The ring geometry is of particular interest for guided matter-wave interferometry as it provides a perfectly smooth waveguide of widely tunable diameter and thus adjustable sensitivity of the interferometer. The flexibility of the TAAP would make possible the use of Bose-Einstein condensates as coherent matter waves in large-area atom interferometers

  13. Development of an inter-atomic potential for the Pd-H binary system.

    Energy Technology Data Exchange (ETDEWEB)

    Zimmerman, Jonathan A.; Hoyt, Jeffrey John (McMaster University, Hamilton, Ontario, Canada); Leonard, Francois Leonard; Griffin, Joshua D.; Zhou, Xiao Wang

    2007-09-01

    Ongoing research at Sandia National Laboratories has been in the area of developing models and simulation methods that can be used to uncover and illuminate the material defects created during He bubble growth in aging bulk metal tritides. Previous efforts have used molecular dynamics calculations to examine the physical mechanisms by which growing He bubbles in a Pd metal lattice create material defects. However, these efforts focused only on the growth of He bubbles in pure Pd and not on bubble growth in the material of interest, palladium tritide (PdT), or its non-radioactive isotope palladium hydride (PdH). The reason for this is that existing inter-atomic potentials do not adequately describe the thermodynamics of the Pd-H system, which includes a miscibility gap that leads to phase separation of the dilute (alpha) and concentrated (beta) alloys of H in Pd at room temperature. This document will report the results of research to either find or develop inter-atomic potentials for the Pd-H and Pd-T systems, including our efforts to use experimental data and density functional theory calculations to create an inter-atomic potential for this unique metal alloy system.

  14. The global potential of local peri-urban food production

    Science.gov (United States)

    Kriewald, Steffen; Garcia Cantu Ros, Anselmo; Sterzel, Till; Kropp, Jürgen P.

    2013-04-01

    One big challenge for the rest of the 21st century will be the massive urbanisation. It is expected that more than 7 out of 10 persons will live in a city by the year 2050. Crucial developments towards a sustainable future will therefore take place in cities. One important approach for a sustainable city development is to re-localize food production and to close urban nutrient cycles through better waste management. The re-location of food production avoids CO2 emissions from transportation of food to cities and can also generate income for inhabitants. Cities are by definition locations where fertility accumulates. As cities are often built along rivers, their soils are often fertile. Furthermore, labour force and the possibility of producing fertilizer from human fecal matter within the city promises sustainable nutrients cycles. Although urban and peri-urban agriculture can be found in many cities worldwide and already have a substantial contribution to food supply, it has not jet been comprehensibly structured by research. We combine several worldwide data sets to determine the supply of cities with regional food production, where regional is defined as a production that occurs very close to the consumption within the peri-urban area. Therefore, urban areas are not defined by administrative boundaries but by connected built-up urban areas, and peri-urban area by the surrounding area with the same size multiplied with a scaling parameter. Both together accumulate to an urban-bio-region (UBR). With regard to national food consumption, a linear program achieves the best possible yield on agricultural areas and allows the computation of the fraction of population, which can be nourished. Additionally, several climate scenarios and different dietary patterns were considered. To close the gap between single case studies and to provide a quantitative overview of the global potential of peri-urban food production we used high resolution land-use data Global Land Cover

  15. Fluorescence detection of white-beam X-ray absorption anisotropy: towards element-sensitive projections of local atomic structure

    Science.gov (United States)

    Korecki, P.; Tolkiehn, M.; Dąbrowski, K. M.; Novikov, D. V.

    2011-01-01

    Projections of the atomic structure around Nb atoms in a LiNbO3 single crystal were obtained from a white-beam X-ray absorption anisotropy (XAA) pattern detected using Nb K fluorescence. This kind of anisotropy results from the interference of X-rays inside a sample and, owing to the short coherence length of a white beam, is visible only at small angles around interatomic directions. Consequently, the main features of the recorded XAA corresponded to distorted real-space projections of dense-packed atomic planes and atomic rows. A quantitative analysis of XAA was carried out using a wavelet transform and allowed well resolved projections of Nb atoms to be obtained up to distances of 10 Å. The signal of nearest O atoms was detected indirectly by a comparison with model calculations. The measurement of white-beam XAA using characteristic radiation indicates the possibility of obtaining element-sensitive projections of the local atomic structure in more complex samples. PMID:21997909

  16. Computer simulation of local atomic displacements in alloys. Application to Guinier-Preston zones in Al-Cu

    International Nuclear Information System (INIS)

    Kyobu, J.; Murata, Y.; Morinaga, M.

    1994-01-01

    A new computer program has been developed for the simulation of local atomic displacements in alloys with face-centered-cubic and body-centered-cubic lattices. The combined use of this program with the Gehlen-Cohen program for the simulation of chemical short-range order completely describes atomic fluctuations in alloys. The method has been applied to the structural simulation of Guinier-Preston (GP) zones in an Al-Cu alloy, using the experimental data of Matsubara and Cohen. Characteristic displacements of atoms have been observed around the GP zones and new structural models including local displacements have been proposed for a single-layer zone and several multilayer zones. (orig.)

  17. Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms.

    Science.gov (United States)

    Zhang, Lei; Sob, M; Wu, Zhe; Zhang, Ying; Lu, Guang-Hong

    2014-02-26

    We present a comprehensive study of the relationship between the ferromagnetism and the structural properties of Fe systems from three-dimensional ones to isolated atoms based on the spin-density functional theory. We have found a relation between the magnetic moment and the volume of the Voronoi polyhedron, determining, in most cases, the value of the total magnetic moment as a function of this volume with an average accuracy of ±0.28 μ(B) and of the 3d magnetic moment with an average accuracy of ±0.07 μ(B) when the atomic volume is larger than 22 ų. It is demonstrated that this approach is applicable for many three-dimensional systems, including high-symmetry structures of perfect body-centered cubic (bcc), face-centered cubic (fcc), hexagonal close-packed (hcp), double hexagonal close-packed (dhcp), and simple cubic (sc) crystals, as well as for lower-symmetry ones, for example atoms near a grain boundary (GB) or a surface, around a vacancy or in a linear chain (for low-dimensional cases, we provide a generalized definition of the Voronoi polyhedron). Also, we extend the validity of the Stoner model to low-dimensional structures, such as atomic chains, free-standing monolayers and surfaces, determining the Stoner parameter for these systems. The ratio of the 3d-exchange splitting to the magnetic moment, corresponding to the Stoner parameter, is found to be I(3d) = (0.998 ± 0.006) eV /μ(B) for magnetic moments up to 3.0 μ(B). Further, the 3d exchange splitting changes nearly linearly in the region of higher magnetic moments (3.0-4.0 μ(B)) and the corresponding Stoner exchange parameter equals I(h)(3d) = (0.272 ± 0.006) eV /μ(B). The existence of these two regions reflects the fact that, with increasing Voronoi volume, the 3d bands separate first and, consequently, the 3d magnetic moment increases. When the Voronoi volume is sufficiently large (≥22 ų), the separation of the 3d bands is complete and the magnetic moment reaches a value of 3.0

  18. Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms

    International Nuclear Information System (INIS)

    Zhang, Lei; Šob, M; Wu, Zhe; Zhang, Ying; Lu, Guang-Hong

    2014-01-01

    We present a comprehensive study of the relationship between the ferromagnetism and the structural properties of Fe systems from three-dimensional ones to isolated atoms based on the spin-density functional theory. We have found a relation between the magnetic moment and the volume of the Voronoi polyhedron, determining, in most cases, the value of the total magnetic moment as a function of this volume with an average accuracy of ±0.28 μ B and of the 3d magnetic moment with an average accuracy of ±0.07 μ B when the atomic volume is larger than 22 Å 3 . It is demonstrated that this approach is applicable for many three-dimensional systems, including high-symmetry structures of perfect body-centered cubic (bcc), face-centered cubic (fcc), hexagonal close-packed (hcp), double hexagonal close-packed (dhcp), and simple cubic (sc) crystals, as well as for lower-symmetry ones, for example atoms near a grain boundary (GB) or a surface, around a vacancy or in a linear chain (for low-dimensional cases, we provide a generalized definition of the Voronoi polyhedron). Also, we extend the validity of the Stoner model to low-dimensional structures, such as atomic chains, free-standing monolayers and surfaces, determining the Stoner parameter for these systems. The ratio of the 3d-exchange splitting to the magnetic moment, corresponding to the Stoner parameter, is found to be I 3d = (0.998 ± 0.006) eV /μ B for magnetic moments up to 3.0 μ B . Further, the 3d exchange splitting changes nearly linearly in the region of higher magnetic moments (3.0–4.0 μ B ) and the corresponding Stoner exchange parameter equals I 3d h =(0.272±0.006) eV/μ B . The existence of these two regions reflects the fact that, with increasing Voronoi volume, the 3d bands separate first and, consequently, the 3d magnetic moment increases. When the Voronoi volume is sufficiently large (≥22 Å 3 ), the separation of the 3d bands is complete and the magnetic moment reaches a value of 3.0

  19. Atom-scale depth localization of biologically important chemical elements in molecular layers.

    Science.gov (United States)

    Schneck, Emanuel; Scoppola, Ernesto; Drnec, Jakub; Mocuta, Cristian; Felici, Roberto; Novikov, Dmitri; Fragneto, Giovanna; Daillant, Jean

    2016-08-23

    In nature, biomolecules are often organized as functional thin layers in interfacial architectures, the most prominent examples being biological membranes. Biomolecular layers play also important roles in context with biotechnological surfaces, for instance, when they are the result of adsorption processes. For the understanding of many biological or biotechnologically relevant phenomena, detailed structural insight into the involved biomolecular layers is required. Here, we use standing-wave X-ray fluorescence (SWXF) to localize chemical elements in solid-supported lipid and protein layers with near-Ångstrom precision. The technique complements traditional specular reflectometry experiments that merely yield the layers' global density profiles. While earlier work mostly focused on relatively heavy elements, typically metal ions, we show that it is also possible to determine the position of the comparatively light elements S and P, which are found in the most abundant classes of biomolecules and are therefore particularly important. With that, we overcome the need of artificial heavy atom labels, the main obstacle to a broader application of high-resolution SWXF in the fields of biology and soft matter. This work may thus constitute the basis for the label-free, element-specific structural investigation of complex biomolecular layers and biological surfaces.

  20. Localization and force analysis at the single virus particle level using atomic force microscopy

    International Nuclear Information System (INIS)

    Liu, Chih-Hao; Horng, Jim-Tong; Chang, Jeng-Shian; Hsieh, Chung-Fan; Tseng, You-Chen; Lin, Shiming

    2012-01-01

    Highlights: ► Localization of single virus particle. ► Force measurements. ► Force mapping. -- Abstract: Atomic force microscopy (AFM) is a vital instrument in nanobiotechnology. In this study, we developed a method that enables AFM to simultaneously measure specific unbinding force and map the viral glycoprotein at the single virus particle level. The average diameter of virus particles from AFM images and the specificity between the viral surface antigen and antibody probe were integrated to design a three-stage method that sets the measuring area to a single virus particle before obtaining the force measurements, where the influenza virus was used as the object of measurements. Based on the purposed method and performed analysis, several findings can be derived from the results. The mean unbinding force of a single virus particle can be quantified, and no significant difference exists in this value among virus particles. Furthermore, the repeatability of the proposed method is demonstrated. The force mapping images reveal that the distributions of surface viral antigens recognized by antibody probe were dispersed on the whole surface of individual virus particles under the proposed method and experimental criteria; meanwhile, the binding probabilities are similar among particles. This approach can be easily applied to most AFM systems without specific components or configurations. These results help understand the force-based analysis at the single virus particle level, and therefore, can reinforce the capability of AFM to investigate a specific type of viral surface protein and its distributions.

  1. Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential.

    Science.gov (United States)

    Bouzid, Assil; Pasquarello, Alfredo

    2018-04-19

    Based on constant Fermi-level molecular dynamics and a proper alignment scheme, we perform simulations of the Pt(111)/water interface under variable bias potential referenced to the standard hydrogen electrode (SHE). Our scheme yields a potential of zero charge μ pzc of ∼0.22 eV relative to the SHE and a double layer capacitance C dl of ≃19 μF cm -2 , in excellent agreement with experimental measurements. In addition, we study the structural reorganization of the electrical double layer for bias potentials ranging from -0.92 eV to +0.44 eV and find that O down configurations, which are dominant at potentials above the pzc, reorient to favor H down configurations as the measured potential becomes negative. Our modeling scheme allows one to not only access atomic-scale processes at metal/water interfaces, but also to quantitatively estimate macroscopic electrochemical quantities.

  2. Influence of trapping potentials on the phase diagram of bosonic atoms in optical lattices

    International Nuclear Information System (INIS)

    Giampaolo, S.M.; Illuminati, F.; Mazzarella, G.; De Siena, S.

    2004-01-01

    We study the effect of external trapping potentials on the phase diagram of bosonic atoms in optical lattices. We introduce a generalized Bose-Hubbard Hamiltonian that includes the structure of the energy levels of the trapping potential, and show that these levels are in general populated both at finite and zero temperature. We characterize the properties of the superfluid transition for this situation and compare them with those of the standard Bose-Hubbard description. We briefly discuss similar behaviors for fermionic systems

  3. Potentials and scattering cross sections for collisions of He atoms with adsorbed CO

    International Nuclear Information System (INIS)

    Liu, W.K.; Gumhalter, B.

    1986-05-01

    Ab initio calculations of the total scattering cross section for the collision system He → CO/Pt(111) within the renormalized distorted wave Born approximation are reported. The interaction potential for this atom-adsorbate system consists of the usual two-body gas phase-like potential as well as two additional substrate mediated van de Waals contributions, all with similar long range behaviour. Comparison of the calculated cross sections for various incident velocities and angles with available experimental data is made without using any adjustable parameters to fit the data, and the importance of including the substrate-mediated forces is emphasized. (author)

  4. Exploring the electron density localization in single MoS2 monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules

    Directory of Open Access Journals (Sweden)

    Yosslen Aray

    2017-11-01

    Full Text Available The nature of the electron density localization in a MoS2 monolayer under 0 % to 11% tensile strain has been systematically studied by means of a localized electron detector function and the Quantum Theory of atoms in molecules. At 10% tensile strain, this monolayer become metallic. It was found that for less than 6.5% of applied stress, the same atomic structure of the equilibrium geometry (0% strain is maintained; while over 6.5% strain induces a transformation to a structure where the sulfur atoms placed on the top and bottom layer form S2 groups. The localized electron detector function shows the presence of zones of highly electron delocalization extending throughout the Mo central layer. For less than 10% tensile strain, these zones comprise the BCPs and the remainder CPs in separates regions of the space; while for the structures beyond 10% strain, all the critical points are involved in a region of highly delocalized electrons that extends throughout the material. This dissimilar electron localization pattern is like to that previously reported for semiconductors such as Ge bulk and metallic systems such as transition metals bulk.

  5. Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

    Energy Technology Data Exchange (ETDEWEB)

    Li, Jun; Jiang, Bin; Guo, Hua, E-mail: hguo@unm.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

    2013-11-28

    A rigorous, general, and simple method to fit global and permutation invariant potential energy surfaces (PESs) using neural networks (NNs) is discussed. This so-called permutation invariant polynomial neural network (PIP-NN) method imposes permutation symmetry by using in its input a set of symmetry functions based on PIPs. For systems with more than three atoms, it is shown that the number of symmetry functions in the input vector needs to be larger than the number of internal coordinates in order to include both the primary and secondary invariant polynomials. This PIP-NN method is successfully demonstrated in three atom-triatomic reactive systems, resulting in full-dimensional global PESs with average errors on the order of meV. These PESs are used in full-dimensional quantum dynamical calculations.

  6. Microwave potentials and optimal control for robust quantum gates on an atom chip

    International Nuclear Information System (INIS)

    Treutlein, Philipp; Haensch, Theodor W.; Reichel, Jakob; Negretti, Antonio; Cirone, Markus A.; Calarco, Tommaso

    2006-01-01

    We propose a two-qubit collisional phase gate that can be implemented with available atom chip technology and present a detailed theoretical analysis of its performance. The gate is based on earlier phase gate schemes, but uses a qubit state pair with an experimentally demonstrated, very long coherence lifetime. Microwave near fields play a key role in our implementation as a means to realize the state-dependent potentials required for conditional dynamics. Quantum control algorithms are used to optimize gate performance. We employ circuit configurations that can be built with current fabrication processes and extensively discuss the impact of technical noise and imperfections that characterize an actual atom chip. We find an overall infidelity compatible with requirements for fault-tolerant quantum computation

  7. Fabrication of amorphous silicon nanoribbons by atomic force microscope tip-induced local oxidation for thin film device applications

    International Nuclear Information System (INIS)

    Pichon, L; Rogel, R; Demami, F

    2010-01-01

    We demonstrate the feasibility of induced local oxidation of amorphous silicon by atomic force microscopy. The resulting local oxide is used as a mask for the elaboration of a thin film silicon resistor. A thin amorphous silicon layer deposited on a glass substrate is locally oxidized following narrow continuous lines. The corresponding oxide line is then used as a mask during plasma etching of the amorphous layer leading to the formation of a nanoribbon. Such an amorphous silicon nanoribbon is used for the fabrication of the resistor

  8. Adsorption of metal atoms at a buckled graphene grain boundary using model potentials

    International Nuclear Information System (INIS)

    Helgee, Edit E.; Isacsson, Andreas

    2016-01-01

    Two model potentials have been evaluated with regard to their ability to model adsorption of single metal atoms on a buckled graphene grain boundary. One of the potentials is a Lennard-Jones potential parametrized for gold and carbon, while the other is a bond-order potential parametrized for the interaction between carbon and platinum. Metals are expected to adsorb more strongly to grain boundaries than to pristine graphene due to their enhanced adsorption at point defects resembling those that constitute the grain boundary. Of the two potentials considered here, only the bond-order potential reproduces this behavior and predicts the energy of the adsorbate to be about 0.8 eV lower at the grain boundary than on pristine graphene. The Lennard-Jones potential predicts no significant difference in energy between adsorbates at the boundary and on pristine graphene. These results indicate that the Lennard-Jones potential is not suitable for studies of metal adsorption on defects in graphene, and that bond-order potentials are preferable

  9. Interactions of C+(2PJ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients

    Science.gov (United States)

    Tuttle, William D.; Thorington, Rebecca L.; Viehland, Larry A.; Breckenridge, W. H.; Wright, Timothy G.

    2018-03-01

    Accurate interatomic potentials were calculated for the interaction of a singly charged carbon cation, C+, with a single rare gas atom, RG (RG = Ne-Xe). The RCCSD(T) method and basis sets of quadruple-ζ and quintuple-ζ quality were employed; each interaction energy was counterpoise corrected and extrapolated to the basis set limit. The lowest C+(2P) electronic term of the carbon cation was considered, and the interatomic potentials calculated for the diatomic terms that arise from these: 2Π and 2Σ+. Additionally, the interatomic potentials for the respective spin-orbit levels were calculated, and the effect on the spectroscopic parameters was examined. In doing this, anomalously large spin-orbit splittings for RG = Ar-Xe were found, and this was investigated using multi-reference configuration interaction calculations. The latter indicated a small amount of RG → C+ electron transfer and this was used to rationalize the observations. This is taken as evidence of an incipient chemical interaction, which was also examined via contour plots, Birge-Sponer plots and various population analyses across the C+-RG series (RG = He-Xe), with the latter showing unexpected results. Trends in several spectroscopic parameters were examined as a function of the increasing atomic number of the RG atom. Finally, each set of RCCSD(T) potentials was employed, including spin-orbit coupling to calculate the transport coefficients for C+ in RG, and the results were compared with the limited available data. This article is part of the theme issue `Modern theoretical chemistry'.

  10. Atomic adsorption on pristine graphene along the Periodic Table of Elements - From PBE to non-local functionals

    Science.gov (United States)

    Pašti, Igor A.; Jovanović, Aleksandar; Dobrota, Ana S.; Mentus, Slavko V.; Johansson, Börje; Skorodumova, Natalia V.

    2018-04-01

    The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for the elements of the Periodic Table up to the atomic number 86 (excluding lanthanides) on pristine graphene. The energies have been calculated using the projector augmented wave (PAW) method with PBE, long-range dispersion interaction corrected PBE (PBE+D2, PBE+D3) as well as non-local vdW-DF2 approach. The inclusion of dispersion interactions leads to an exothermic adsorption for all the investigated elements. Dispersion interactions are found to be of particular importance for the adsorption of low atomic weight earth alkaline metals, coinage and s-metals (11th and 12th groups), high atomic weight p-elements and noble gases. We discuss the observed adsorption trends along the groups and rows of the Periodic Table as well some computational aspects of modelling atomic adsorption on graphene.

  11. Experimental benchmark of non-local-thermodynamic-equilibrium plasma atomic physics codes

    International Nuclear Information System (INIS)

    Nagels-Silvert, V.

    2004-09-01

    The main purpose of this thesis is to get experimental data for the testing and validation of atomic physics codes dealing with non-local-thermodynamical-equilibrium plasmas. The first part is dedicated to the spectroscopic study of xenon and krypton plasmas that have been produced by a nanosecond laser pulse interacting with a gas jet. A Thomson scattering diagnostic has allowed us to measure independently plasma parameters such as electron temperature, electron density and the average ionisation state. We have obtained time integrated spectra in the range between 5 and 10 angstroms. We have identified about one hundred xenon rays between 8.6 and 9.6 angstroms via the use of the Relac code. We have discovered unknown rays for the krypton between 5.2 and 7.5 angstroms. In a second experiment we have extended the wavelength range to the X UV domain. The Averroes/Transpec code has been tested in the ranges from 9 to 15 angstroms and from 10 to 130 angstroms, the first range has been well reproduced while the second range requires a more complex data analysis. The second part is dedicated to the spectroscopic study of aluminium, selenium and samarium plasmas in femtosecond operating rate. We have designed an interferometry diagnostic in the frequency domain that has allowed us to measure the expanding speed of the target's backside. Via the use of an adequate isothermal model this parameter has led us to know the plasma electron temperature. Spectra and emission times of various rays from the aluminium and selenium plasmas have been computed satisfactorily with the Averroes/Transpec code coupled with Film and Multif hydrodynamical codes. (A.C.)

  12. Localization and force analysis at the single virus particle level using atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Chih-Hao [Institute of Applied Mechanics, Nation Taiwan University, Roosevelt Road, Taipei 10617, Taiwan (China); Horng, Jim-Tong [Department of Biochemistry, Chang Gung University, 259 Wen-Hwa First Road, Kweishan, Taoyuan 333, Taiwan (China); Chang, Jeng-Shian [Institute of Applied Mechanics, Nation Taiwan University, Roosevelt Road, Taipei 10617, Taiwan (China); Hsieh, Chung-Fan [Graduate Institute of Biomedical Sciences, Chang Gung University, Kweishan, Taoyuan 333, Taiwan (China); Tseng, You-Chen [Institute of Applied Mechanics, Nation Taiwan University, Roosevelt Road, Taipei 10617, Taiwan (China); Lin, Shiming, E-mail: til@ntu.edu.tw [Institute of Applied Mechanics, Nation Taiwan University, Roosevelt Road, Taipei 10617, Taiwan (China); Center for Optoelectronic Biomedicine, College of Medicine, Nation Taiwan University, 1-1 Jen-Ai Road, Taipei 10051, Taiwan (China)

    2012-01-06

    Highlights: Black-Right-Pointing-Pointer Localization of single virus particle. Black-Right-Pointing-Pointer Force measurements. Black-Right-Pointing-Pointer Force mapping. -- Abstract: Atomic force microscopy (AFM) is a vital instrument in nanobiotechnology. In this study, we developed a method that enables AFM to simultaneously measure specific unbinding force and map the viral glycoprotein at the single virus particle level. The average diameter of virus particles from AFM images and the specificity between the viral surface antigen and antibody probe were integrated to design a three-stage method that sets the measuring area to a single virus particle before obtaining the force measurements, where the influenza virus was used as the object of measurements. Based on the purposed method and performed analysis, several findings can be derived from the results. The mean unbinding force of a single virus particle can be quantified, and no significant difference exists in this value among virus particles. Furthermore, the repeatability of the proposed method is demonstrated. The force mapping images reveal that the distributions of surface viral antigens recognized by antibody probe were dispersed on the whole surface of individual virus particles under the proposed method and experimental criteria; meanwhile, the binding probabilities are similar among particles. This approach can be easily applied to most AFM systems without specific components or configurations. These results help understand the force-based analysis at the single virus particle level, and therefore, can reinforce the capability of AFM to investigate a specific type of viral surface protein and its distributions.

  13. Precision in single atom localization via Raman-driven coherence: Role of detuning and phase shift

    Energy Technology Data Exchange (ETDEWEB)

    Rahmatullah,; Qamar, Sajid, E-mail: sajid_qamar@comsats.edu.pk

    2013-10-01

    Role of detuning and phase shift associated with the standing-wave driving fields is revisited for precision position measurement of single atom during its motion through two standing-wave fields. A four-level atomic system in diamond configuration is considered where the intermediate levels are coupled to upper and lower level via standing-wave driving fields and atomic decay channels, respectively. The former is responsible for the generation of quantum mechanical coherence via two-photon Raman transition while the latter leads to spontaneous emission of a photon. Due to standing-wave driving fields the atom–field interaction becomes position-dependent and measurement of the frequency of spontaneously emitted photon gives the position information of the atom. The unique position of the atom with much higher spatial resolution, i.e., of the order of λ/100 is observed using detuning and phase shift associated with the standing-wave driving fields.

  14. Nonlinear dynamics in a trapped atomic Bose-Einstein condensate induced by an oscillating Gaussian potential

    International Nuclear Information System (INIS)

    Fujimoto, Kazuya; Tsubota, Makoto

    2011-01-01

    We consider a trapped atomic Bose-Einstein condensate penetrated by a repulsive Gaussian potential and theoretically investigate the dynamics induced by oscillating the Gaussian potential. Our study is based on the numerical calculation of the two-dimensional Gross-Pitaevskii equation. Our calculation reveals the dependence of the characteristic behavior of the condensate on the amplitude and frequency of the oscillating potential. These dynamics are deeply related to the nucleation and dynamics of quantized vortices and solitons. When the potential oscillates with a large amplitude, it nucleates many vortex pairs that move away from the potential. When the amplitude of the oscillation is small, it nucleates solitons through an annihilation of vortex pairs. We discuss three issues concerning the nucleation of vortices. The first is the phase diagram for the nucleation of vortices and solitons near the oscillating potential. The second is the mechanism and critical velocity of the nucleation. The critical velocity of the nucleation is an important issue in quantum fluids, and we propose an expression for the velocity containing both the coherence length and the size of the potential. The third is the divergence of the nucleation time, which is the time it takes for the potential to nucleate vortices, near the critical parameters for vortex nucleation.

  15. Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation

    International Nuclear Information System (INIS)

    Sanyal, Tanmoy; Shell, M. Scott

    2016-01-01

    Bottom-up multiscale techniques are frequently used to develop coarse-grained (CG) models for simulations at extended length and time scales but are often limited by a compromise between computational efficiency and accuracy. The conventional approach to CG nonbonded interactions uses pair potentials which, while computationally efficient, can neglect the inherently multibody contributions of the local environment of a site to its energy, due to degrees of freedom that were coarse-grained out. This effect often causes the CG potential to depend strongly on the overall system density, composition, or other properties, which limits its transferability to states other than the one at which it was parameterized. Here, we propose to incorporate multibody effects into CG potentials through additional nonbonded terms, beyond pair interactions, that depend in a mean-field manner on local densities of different atomic species. This approach is analogous to embedded atom and bond-order models that seek to capture multibody electronic effects in metallic systems. We show that the relative entropy coarse-graining framework offers a systematic route to parameterizing such local density potentials. We then characterize this approach in the development of implicit solvation strategies for interactions between model hydrophobes in an aqueous environment.

  16. Optical potential approach to the electron-atom impact ionization threshold problem

    Science.gov (United States)

    Temkin, A.; Hahn, Y.

    1973-01-01

    The problem of the threshold law for electron-atom impact ionization is reconsidered as an extrapolation of inelastic cross sections through the ionization threshold. The cross sections are evaluated from a distorted wave matrix element, the final state of which describes the scattering from the Nth excited state of the target atom. The actual calculation is carried for the e-H system, and a model is introduced which is shown to preserve the essential properties of the problem while at the same time reducing the dimensionability of the Schrodinger equation. Nevertheless, the scattering equation is still very complex. It is dominated by the optical potential which is expanded in terms of eigen-spectrum of QHQ. It is shown by actual calculation that the lower eigenvalues of this spectrum descend below the relevant inelastic thresholds; it follows rigorously that the optical potential contains repulsive terms. Analytical solutions of the final state wave function are obtained with several approximations of the optical potential.

  17. wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials

    Science.gov (United States)

    Gastegger, M.; Schwiedrzik, L.; Bittermann, M.; Berzsenyi, F.; Marquetand, P.

    2018-06-01

    We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies or potential energies via machine learning. The wACSFs are based on conventional atom-centered symmetry functions (ACSFs) but overcome the undesirable scaling of the latter with an increasing number of different elements in a chemical system. The performance of these two descriptors is compared using them as inputs in high-dimensional neural network potentials (HDNNPs), employing the molecular structures and associated enthalpies of the 133 855 molecules containing up to five different elements reported in the QM9 database as reference data. A substantially smaller number of wACSFs than ACSFs is needed to obtain a comparable spatial resolution of the molecular structures. At the same time, this smaller set of wACSFs leads to a significantly better generalization performance in the machine learning potential than the large set of conventional ACSFs. Furthermore, we show that the intrinsic parameters of the descriptors can in principle be optimized with a genetic algorithm in a highly automated manner. For the wACSFs employed here, we find however that using a simple empirical parametrization scheme is sufficient in order to obtain HDNNPs with high accuracy.

  18. Dynamics of a bright soliton in Bose-Einstein condensates with time-dependent atomic scattering length in an expulsive parabolic potential

    International Nuclear Information System (INIS)

    Liang, Z.X.; Zhang, Z.D.; Liu, W.M.

    2005-01-01

    We present a family of exact solutions of the one-dimensional nonlinear Schroedinger equation which describes the dynamics of a bright soliton in Bose-Einstein condensates with the time-dependent interatomic interaction in an expulsive parabolic potential. Our results show that, under a safe range of parameters, the bright soliton can be compressed into very high local matter densities by increasing the absolute value of the atomic scattering length, which can provide an experimental tool for investigating the range of validity of the one-dimensional Gross-Pitaevskii equation. We also find that the number of atoms in the bright soliton keeps dynamic stability: a time-periodic atomic exchange is formed between the bright soliton and the background

  19. Coordination-resolved local bond contraction and electron binding-energy entrapment of Si atomic clusters and solid skins

    Energy Technology Data Exchange (ETDEWEB)

    Bo, Maolin; Huang, Yongli; Zhang, Ting [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); Wang, Yan, E-mail: ywang8@hnust.edu.cn, E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Zhang, Xi [School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Li, Can [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China); Sun, Chang Q., E-mail: ywang8@hnust.edu.cn, E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies, Xiangtan University, Hunan 411105 (China); School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University, Hangzhou 330018 (China)

    2014-04-14

    Consistency between x-ray photoelectron spectroscopy measurements and density-function theory calculations confirms our bond order-length-strength notation-incorporated tight-binding theory predictions on the quantum entrapment of Si solid skin and atomic clusters. It has been revealed that bond-order deficiency shortens and strengthens the Si-Si bond, which results in the local densification and quantum entrapment of the core and valence electrons. Unifying Si clusters and Si(001) and (111) skins, this mechanism has led to quantification of the 2p binding energy of 96.089 eV for an isolated Si atom, and their bulk shifts of 2.461 eV. Findings evidence the significance of atomic undercoordination that is of great importance to device performance.

  20. Electronic Structures Localized at the Boron Atom in Amorphous Fe-B and Fe-B-P Alloys

    Science.gov (United States)

    Yasuda, Hidehiro; Nakayama, Hiroshi; Fujita, Hiroshi

    1989-11-01

    The electronic structures localized at the B in amorphous Fe-B and Fe-B-P alloys and their crystallized alloys were studied by Auger valence electron spectroscopy and the states of solute B are discussed based on the change in the degree of covalent bonding and the charge transfer between the Fe and B atoms. In amorphous phases, the charge transfers from Fe to B above 15at%B where B atoms occupy the substitutionallike situations, and from B to Fe below 15at%B where B atoms occupy the interstitiallike situations. Magnetic properties depend on such states of solute B. In crystalline phases, covalent bonding becomes dominant because the electron excitation occurs to the B2p state. Consequently, amorphous phases are more metallic in character than crystalline phases and amorphous structures are stabilized by a mixture of more than two different bonding states.

  1. Near relativistic study of binded levels in atoms. Application to alkaline atoms

    International Nuclear Information System (INIS)

    Varade, A.; Delgado-Barrio, G.; Villarreal, P.

    1985-01-01

    A model is described for the calculation of the atomic binding energies. The Pauli equation has been solved with a local potential. The results for alkaline atoms are reported here and compared with the perturbative calculation and experimental data. (author)

  2. Forging Fast Ion Conducting Nanochannels with Swift Heavy Ions: The Correlated Role of Local Electronic and Atomic Structure

    Energy Technology Data Exchange (ETDEWEB)

    Sachan, Ritesh [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division; Cooper, Valentino R. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division; Liu, Bin [Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Aidhy, Dilpuneet S. [Univ. of Wyoming, Laramie, WY (United States). Dept. of Mechanical Engineering; Voas, Brian K. [Iowa State Univ., Ames, IA (United States). Dept. of Materials Science and Engineering; Lang, Maik [Univ. of Tennessee, Knoxville, TN (United States). Dept. of Nuclear Engineering; Ou, Xin [Chinese Academy of Sciences (CAS), Shanghai (China). State Key Lab. of Functional Material for Informatics; Trautmann, Christina [GSI Helmholtz Centre for Heavy Ion Research, Darmstadt (Germany); Technical Univ. of Darmstadt (Germany). Dept. of Materials Science; Zhang, Yanwen [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Chisholm, Matthew F. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division; Weber, William J. [Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division

    2016-12-19

    Atomically disordered oxides have attracted significant attention in recent years due to the possibility of enhanced ionic conductivity. However, the correlation between atomic disorder, corresponding electronic structure, and the resulting oxygen diffusivity is not well understood. The disordered variants of the ordered pyrochlore structure in gadolinium titanate (Gd2Ti2O7) are seen as a particularly interesting prospect due to intrinsic presence of a vacant oxygen site in the unit atomic structure, which could provide a channel for fast oxygen conduction. In this paper, we provide insights into the subangstrom scale on the disordering-induced variations in the local atomic environment and its effect on the electronic structure in high-energy ion irradiation-induced disordered nanochannels, which can be utilized as pathways for fast oxygen ion transport. With the help of an atomic plane-by-plane-resolved analyses, the work shows how the presence of various types of TiOx polyhedral that exist in the amorphous and disordered crystalline phase modify the electronic structures relative to the ordered pyrochlore phase in Gd2Ti2O7. Finally, the correlated molecular dynamics simulations on the disordered structures show a remarkable enhancement in oxygen diffusivity as compared with ordered pyrochlore lattice and make that a suitable candidate for applications requiring fast oxygen conduction.

  3. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

    Energy Technology Data Exchange (ETDEWEB)

    Bross, David H.; Parmar, Payal; Peterson, Kirk A., E-mail: kipeters@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States)

    2015-11-14

    The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP{sub 3} through IP{sub 6}.

  4. Reconstruction of the Tip-Surface Interaction Potential by Analysis of the Brownian Motion of an Atomic Force Microscope Tip

    NARCIS (Netherlands)

    Willemsen, O.H.; Kuipers, L.; van der Werf, Kees; de Grooth, B.G.; Greve, Jan

    2000-01-01

    The thermal movement of an atomic force microscope (AFM) tip is used to reconstruct the tip-surface interaction potential. If a tip is brought into the vicinity of a surface, its movement is governed by the sum of the harmonic cantilever potential and the tip-surface interaction potential. By

  5. Optical meta-atom for localization of light with quantized energy.

    Science.gov (United States)

    Lannebère, Sylvain; Silveirinha, Mário G

    2015-10-30

    The capacity to confine light into a small region of space is of paramount importance in many areas of modern science. Here we suggest a mechanism to store a quantized 'bit' of light--with a very precise amount of energy--in an open core-shell plasmonic structure ('meta-atom') with a nonlinear optical response. Notwithstanding the trapped light state is embedded in the radiation continuum, its lifetime is not limited by the radiation loss. Interestingly, it is shown that the interplay between the nonlinear response and volume plasmons enables breaking fundamental reciprocity restrictions, and coupling very efficiently an external light source to the meta-atom. The collision of an incident optical pulse with the meta-atom may be used to release the trapped light 'bit'.

  6. Irrigation potential of Inuakpa in Odukpani local government of ...

    African Journals Online (AJOL)

    Sixteen infiltration runs were carried out in a composite grid (30m x 30m) in Inuakpa, Odukpani Local Government Area of Cross River State to test the efficiency of Kostiakov's model, measure infiltration rate and relate same to some soil physical properties. Mean infiltration rate of 9.01 cmhr-1 was obtained at the end of the ...

  7. Use of total cross sections for obtaining the anisotropic interaction potential in atom--diatom system

    International Nuclear Information System (INIS)

    Eccles, J.; Secrest, D.

    1977-01-01

    A study is made of the ''conservation of the total cross section'' and the ''equivalence of the total cross section'' rules for scattering from H 2 . It is shown that these rules are a better approximation than the random phase approximation would indicate. Cross section formulas are given for scattering atoms from m/sub j/ state selected molecules and it is shown that total cross sections for state selected molecules depend on the anisotropic part of the interaction potential, while the spin-averaged total cross section often depends only on the spherically symmetric part of the interaction potential. The total spin-averaged cross section is thus independent of the initial rotation state of the molecule and depends only on the relative collision energy. It is further demonstrated that isotopic substitution, which shifts the center of mass changing the symmetric part of the interaction potential, has too small an effect on the total cross section to be useful as a means of determining the anisotropy of the potential

  8. Collective effects, relaxation and localization of hole levels in atoms, molecules, solids, and adsorbates

    International Nuclear Information System (INIS)

    Wendin, G.

    1979-01-01

    Recent progress in descriptions of photoelectron spectra is reviewed with emphasis on cases where the one-electron and quasi-particle approximations break down and the hole level becomes spread over a number of discrete lines or a continuum or both. Unifying aspects and similarities between interaction processes in atoms, molecules and solids are stressed. 38 references

  9. The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13.

    Science.gov (United States)

    Piotrowski, Maurício J; Piquini, Paulo; Cândido, Ladir; Da Silva, Juarez L F

    2011-10-14

    The crystalline structure of transition-metals (TM) has been widely known for several decades, however, our knowledge on the atomic structure of TM clusters is still far from satisfactory, which compromises an atomistic understanding of the reactivity of TM clusters. For example, almost all density functional theory (DFT) calculations for TM clusters have been based on local (local density approximation--LDA) and semilocal (generalized gradient approximation--GGA) exchange-correlation functionals, however, it is well known that plain DFT fails to correct the self-interaction error, which affects the properties of several systems. To improve our basic understanding of the atomic and electronic properties of TM clusters, we report a DFT study within two nonlocal functionals, namely, the hybrid HSE (Heyd, Scuseria, and Ernzerhof) and GGA+U functionals, of the structural and electronic properties of the Co(13), Rh(13), and Hf(13) clusters. For Co(13) and Rh(13), we found that improved exchange-correlation functionals decrease the stability of open structures such as the hexagonal bilayer (HBL) and double simple-cubic (DSC) compared with the compact icosahedron (ICO) structure, however, DFT-GGA, DFT-GGA+U, and DFT-HSE yield very similar results for Hf(13). Thus, our results suggest that the DSC structure obtained by several plain DFT calculations for Rh(13) can be improved by the use of improved functionals. Using the sd hybridization analysis, we found that a strong hybridization favors compact structures, and hence, a correct description of the sd hybridization is crucial for the relative energy stability. For example, the sd hybridization decreases for HBL and DSC and increases for ICO in the case of Co(13) and Rh(13), while for Hf(13), the sd hybridization decreases for all configurations, and hence, it does not affect the relative stability among open and compact configurations.

  10. 20007: Quantum particle displacement by a moving localized potential trap

    Science.gov (United States)

    Granot, E.; Marchewka, A.

    2009-04-01

    We describe the dynamics of a bound state of an attractive δ-well under displacement of the potential. Exact analytical results are presented for the suddenly moved potential. Since this is a quantum system, only a fraction of the initially confined wave function remains confined to the moving potential. However, it is shown that besides the probability to remain confined to the moving barrier and the probability to remain in the initial position, there is also a certain probability for the particle to move at double speed. A quasi-classical interpretation for this effect is suggested. The temporal and spectral dynamics of each one of the scenarios is investigated.

  11. Local-scaling transformations and the direct determination of Kohn--Sham orbitals and potentials for beryllium

    International Nuclear Information System (INIS)

    Ludena, E.V.; Maldonado, J.; Lopez-Boada, R.; Koga, T.; Kryachko, E.S.

    1995-01-01

    Local-scaling transformations are used in the present work to obtain accurate Kohn--Sham 1s and 2s orbitals for the beryllium atom by means of a density-constrained variation of the single-determinant kinetic energy functional. An analytic representation of these Kohn--Sham orbitals is given and the quality of the different types of orbitals generated is discussed with particular reference to their kinetic energy and momenta mean values. In addition, we determine the effective Kohn--Sham potential and analyze it in terms of its exchange-only and correlation contributions

  12. Inhomogenous Dislocation Nucleation Based on Atom Potential in Hexagonal Noncentrosymmetric Crystal Sheet

    International Nuclear Information System (INIS)

    Xue-Chuan, Zhao; Xiao-Ming, Liu; Zhuo, Zhuang; Zhan-Li, Liu; Yuan, Gao

    2010-01-01

    By introducing internal degree, the deformation of hexagonal noncentrosymmetric crystal sheet can be described by the revised Cauchy–Born rule based on atomic potential. The instability criterion is deduced to investigate the inhomogeneous dislocation nucleation behavior of the crystal sheet under simple loading. The anisotropic characters of dislocation nucleation under uniaxial tension are studied by using the continuum method associated with the instability criterion. The results show a strong relationship between yield stress and crystal sheet chirality. The results also indicate that the instability criterion has sufficient ability to capture the dislocation nucleation site and expansion. To observe the internal dislocation phenomenon, the prediction of the dislocation nucleation site and expansion domain is illustrated by MD simulations. The developed method is another way to explain the dislocation nucleation phenomenon. (condensed matter: structure, mechanical and thermal properties)

  13. Fundamental transport mechanisms, fabrication and potential applications of nanoporous atomically thin membranes

    Science.gov (United States)

    Wang, Luda; Boutilier, Michael S. H.; Kidambi, Piran R.; Jang, Doojoon; Hadjiconstantinou, Nicolas G.; Karnik, Rohit

    2017-06-01

    Graphene and other two-dimensional materials offer a new approach to controlling mass transport at the nanoscale. These materials can sustain nanoscale pores in their rigid lattices and due to their minimum possible material thickness, high mechanical strength and chemical robustness, they could be used to address persistent challenges in membrane separations. Here we discuss theoretical and experimental developments in the emerging field of nanoporous atomically thin membranes, focusing on the fundamental mechanisms of gas- and liquid-phase transport, membrane fabrication techniques and advances towards practical application. We highlight potential functional characteristics of the membranes and discuss applications where they are expected to offer advantages. Finally, we outline the major scientific questions and technological challenges that need to be addressed to bridge the gap from theoretical simulations and proof-of-concept experiments to real-world applications.

  14. Fundamental transport mechanisms, fabrication and potential applications of nanoporous atomically thin membranes.

    Science.gov (United States)

    Wang, Luda; Boutilier, Michael S H; Kidambi, Piran R; Jang, Doojoon; Hadjiconstantinou, Nicolas G; Karnik, Rohit

    2017-06-06

    Graphene and other two-dimensional materials offer a new approach to controlling mass transport at the nanoscale. These materials can sustain nanoscale pores in their rigid lattices and due to their minimum possible material thickness, high mechanical strength and chemical robustness, they could be used to address persistent challenges in membrane separations. Here we discuss theoretical and experimental developments in the emerging field of nanoporous atomically thin membranes, focusing on the fundamental mechanisms of gas- and liquid-phase transport, membrane fabrication techniques and advances towards practical application. We highlight potential functional characteristics of the membranes and discuss applications where they are expected to offer advantages. Finally, we outline the major scientific questions and technological challenges that need to be addressed to bridge the gap from theoretical simulations and proof-of-concept experiments to real-world applications.

  15. Chemical potential of molecules contrasted to averaged atomic electronegativities: alarming differences and their theoretical rationalization.

    Science.gov (United States)

    Datta, Dipankar; Shee, Nirmal K; von Szentpály, László

    2013-01-10

    We present the first large-scale empirical examination of the relation of molecular chemical potentials, μ(0)(mol) = -½(I(0) + A(0))(mol), to the geometric mean (GM) of atomic electronegativities, (GM) = (GM), and demonstrate that μ(0)(mol) ≠ -(GM). Out of 210 molecular μ(0)(mol)values considered more than 150 are not even in the range min{μ(0)(at)} (GM). For this equation the root-mean-square of relative errors amounts to SE = 71%. Our results are at strong variance with Sanderson's electronegativity equalization principle and present a challenge to some popular practice in conceptual density functional theory (DFT). The influences of the "external" potential and charge dependent covalent and ionic binding contributions are discussed and provide the theoretical rationalization for the empirical facts. Support is given to the warnings by Hinze, Bader et al., Allen, and Politzer et al. that equating the chemical potential to the negative of electronegativity may lead to misconceptions.

  16. THE MECHANISM OF SURFACE DIFFUSION OF H AND D ATOMS ON AMORPHOUS SOLID WATER: EXISTENCE OF VARIOUS POTENTIAL SITES

    Energy Technology Data Exchange (ETDEWEB)

    Hama, Tetsuya; Kuwahata, Kazuaki; Watanabe, Naoki; Kouchi, Akira; Chigai, Takeshi [Institute of Low Temperature Science, Hokkaido University, Sapporo, Hokkaido 060-0819 (Japan); Kimura, Yuki [Department of Earth and Planetary Materials Science, Tohoku University, Sendai 980-8578 (Japan); Pirronello, Valerio, E-mail: hama@lowtem.hokudai.ac.jp [Dipartimento di Fisica e Astronomia, Universita' di Catania, I-95125 Catania, Sicily (Italy)

    2012-10-01

    To understand elementary processes leading to H{sub 2} formation, and the hydrogenation and deuteration reactions of adsorbed species on dust grains in dense clouds, we experimentally investigated the diffusion of atomic hydrogen and deuterium on amorphous solid water (ASW) at temperatures of 8-15 K. The present study extended our previous study for selective detections of H and D atoms, and of H{sub 2} (J = 0 and 1) and D{sub 2} (J = 0 and 1) molecules adsorbed on ASW using both photo-stimulated desorption and resonance-enhanced multiphoton ionization, to investigate potential sites on ASW for diffusion, recombination dynamics, and the diffusion mechanism of H and D atoms. Our results demonstrate that the ASW surface contains various potential sites that can be categorized into at least three groups: very shallow, middle-, and deep-potential sites, with diffusion activation energies of {<=}18, 22 (23 meV for D atoms), and {>=}30 meV, respectively. The present study pictured the outline of H{sub 2} formation on cosmic ice dust at low temperatures: H atoms landing on the dust will diffuse rapidly at the abundant shallow and middle sites on ASW, and finally become trapped at deep sites. The H atoms that arrive next recombine with such trapped H atoms to yield H{sub 2} molecules. The small isotopic difference between the diffusion of H and D atoms on ASW indicates that the diffusion mechanism can be explained by thermal hopping, at least at middle-potential sites.

  17. Analysis of medical device materials with the local electrode atom probe

    International Nuclear Information System (INIS)

    Goodman, S.L.; Mengelt, T.J.; Ali, M.; Ulfig, R.M.; Martens, R.M.; Kelly, T.F.; Kostrna, S.L.P.; Kostrna, M.S.; Carmichael, W.J.

    2004-01-01

    Full text: As medical technology advances towards microsurgical and minimally invasive techniques, there is a drive to produce ever-smaller devices that demand higher material performance and hence enhanced nano and micro-scale control of material structure. These devices are made from stainless steel alloys, Nitinol, titanium, CoCrMo, and non-metals such as pyrolytic carbon and silicon. These applications are made possible due to suitable physical and mechanical properties, good corrosion resistance in biological environments, reasonable biocompatibility, and good manufacturability. With respect to the metals, the nano-structure and composition of the material surface, typically an oxide, is especially critical since biological responses and corrosion occur at the material-environment interface. Thus, there is an increasing need to understand the 3-D structure and composition of metallic biomaterials at the atomic scale. Three-dimensional atom probe microscopy can uniquely provide such atomic-level structural information. In the present study several of these medical device materials were examined. These include a 316L stainless steel alloy which is widely used in implanted spinal fixation devices, bone screws, cardiovascular and neurological stents, a cast CoCrMo acetabular hip cup of a Cormet metal-on-metal Hip Resurfacing System (Corin Group, Cirencester, England) that was rejected for clinical use, Nitinol wires specimens such as are used for stents and guide wires, and low temperature pyrolytic carbon as used in clinical heart valve prosthetics. (author)

  18. Localization of cesium on montmorillonite surface investigated by frequency modulation atomic force microscopy

    Science.gov (United States)

    Araki, Yuki; Satoh, Hisao; Okumura, Masahiko; Onishi, Hiroshi

    2017-11-01

    Cation exchange of clay mineral is typically analyzed without microscopic study of the clay surfaces. In order to reveal the distribution of exchangeable cations at the clay surface, we performed in situ atomic-scale observations of the surface changes in Na-rich montmorillonite due to exchange with Cs cations using frequency modulation atomic force microscopy (FM-AFM). Lines of protrusion were observed on the surface in aqueous CsCl solution. The amount of Cs of the montmorillonite particles analyzed by energy dispersive X-ray spectrometry was consistent with the ratio of the number of linear protrusions to all protrusions in the FM-AFM images. The results showed that the protrusions represent adsorbed Cs cations. The images indicated that Cs cations at the surface were immobile, and their occupancy remained constant at 10% of the cation sites at the surface with different immersion times in the CsCl solution. This suggests that the mobility and the number of Cs cations at the surface are controlled by the permanent charge of montmorillonite; however, the Cs distribution at the surface is independent of the charge distribution of the inner silicate layer. Our atomic-scale observations demonstrate that surface cations are distributed in different ways in montmorillonite and mica.

  19. Role of the tip induced local anodic oxidation in the conductive atomic force microscopy of mixed phase silicon thin films

    Czech Academy of Sciences Publication Activity Database

    Vetushka, Aliaksi; Fejfar, Antonín; Ledinský, Martin; Rezek, Bohuslav; Stuchlík, Jiří; Kočka, Jan

    2010-01-01

    Roč. 7, 3-4 (2010), s. 728-731 ISSN 1862-6351 R&D Projects: GA MŠk(CZ) LC06040; GA AV ČR KAN400100701; GA MŠk LC510; GA AV ČR(CZ) IAA100100902 Institutional research plan: CEZ:AV0Z10100521 Keywords : local anodic oxidation (LAO) * conductive atomic force microscopy (C-AFM) Subject RIV: BM - Solid Matter Physics ; Magnetism http://www3.interscience.wiley.com/journal/123289759/abstract

  20. Local photoconductivity of microcrystalline silicon thin films measured by conductive atomic force microscopy

    Czech Academy of Sciences Publication Activity Database

    Ledinský, Martin; Fejfar, Antonín; Vetushka, Aliaksi; Stuchlík, Jiří; Rezek, Bohuslav; Kočka, Jan

    2011-01-01

    Roč. 5, 10-11 (2011), s. 373-375 ISSN 1862-6254 R&D Projects: GA MŠk(CZ) LC06040; GA MŠk(CZ) MEB061012; GA AV ČR KAN400100701; GA MŠk LC510 EU Projects: European Commission(XE) 240826 - PolySiMode Institutional research plan: CEZ:AV0Z10100521 Keywords : amorphous silicon * nanocrystalline silicon * thin films * atomic force microscopy * photoconductivity Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.218, year: 2011

  1. Identification of potential local isolated for biosurfactant production

    Science.gov (United States)

    Shafiei, Zahra; Yusoff, Wan Mohtar Wan; Hamid, Aidil Abdul; Moazami, Nasrin; Hamzah, Ainon; Fooladi, Taybeh

    2013-11-01

    Biosurfactant are amphiphilic molecule that have received increasing attention in recent years because of their role in the growth of microorganisms on water-insoluble hydrophobic materials such as hydrocarbons as well as their commercial potential in the cosmetics, food, oil recovery and agricultural industries. In this study a potential biosurfactant producing strain was isolated from several soil samples of Terengganu oil refinery, Malaysia and selected during preliminary screening using hemolytic activity, oil spreading and drop collapsed technique. Isolates with at least more than one positive response to these three methods were subjected to complementary screening by measuring surface tension reduction as well as emulsification capacity. The biosurfactant produced by isolated 5M was able to reduced surface tension of culture medium from 60 mN/m to30mN/m. The biochemical and morphological characterization, 16SrRNA gene sequencing showed that the isolated 5M belongs to bacillus groups. The maximum production of biosurfactant by Bacillus 5M was observed after 48 h of incubation.

  2. Off-shell t-matrix for an exponential potential with non-local core interaction

    International Nuclear Information System (INIS)

    Sarkar, S.B.; Talukdar, B.; Chattarji, D.

    1975-01-01

    The wave function approach of Van Leeuwen and Reiner to the t-matrix is generalized to the case of a non-local potential. The transition matrix element for this potential is obtained. The results are used to compute the s-wave part of the t-matrix for a non-local square well potential combined with an outside exponential potential. (Auth.)

  3. The effect of the electronic structure, phase transition, and localized dynamics of atoms in the formation of tiny particles of gold

    Energy Technology Data Exchange (ETDEWEB)

    Ali, Mubarak, E-mail: mubarak74@comsats.edu.pk, E-mail: mubarak74@mail.com [COMSATS Institute of Information Technology, Department of Physics (Pakistan); Lin, I-Nan [Tamkang University, Department of Physics (China)

    2017-01-15

    In addition to self-governing properties, tiny-sized particles of metallic colloids are the building blocks of large-sized particles; thus, their study has been the subject of a large number of publications. In the present work, it has been discussed that geometry structure of tiny particle made through atom-to-atom amalgamation depends on attained dynamics of gold atoms along with protruded orientations. The localized process conditions direct two-dimensional structure of a tiny particle at atomically flat air-solution interface while heating locally dynamically approached atoms, thus, negate the role of van der Waals interactions. At electronphoton-solution interface, impinging electrons stretch or deform atoms of tiny particles depending on the mechanism of impingement. In addition, to strike regular grid of electrons ejected on split of atoms not executing excitations and de-excitations of their electrons, atoms of tiny particles also deform or stretch while occupying various sites depending on the process of synergy. Under suitable impinging electron streams, those tiny particles in monolayer two-dimensional structure electron states of their atoms are diffused in the direction of transferred energy, thus, coincide to the next adjacent atoms in each one-dimensional array dealing the same sort of behavior. Instantaneously, photons of adequate energy propagate on the surfaces of such electronic structures and modify those into smooth elements, thus, disregard the phenomenon of localized surface plasmons. This study highlights the fundamental process of formation of tiny particles where the role of localized dynamics of atoms and their electronic structure along with interaction to light are discussed. Such a tool of processing materials, in nonequilibrium pulse-based process, opens a number of possibilities to develop engineered materials with specific chemical, optical, and electronic properties.

  4. Dimensional crossover of electron weak localization in ZnO/TiO{sub x} stacked layers grown by atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Saha, D., E-mail: sahaphys@gmail.com, E-mail: pmisra@rrcat.gov.in; Misra, P., E-mail: sahaphys@gmail.com, E-mail: pmisra@rrcat.gov.in; Joshi, M. P.; Kukreja, L. M. [Laser Materials Processing Division, Raja Ramanna Centre for Advanced Technology, Indore 452 013 (India); Bhartiya, S. [Laser Materials Development & Devices Division, Raja Ramanna Centre for Advanced Technology, Indore 452 013 (India); Gupta, M. [UGC-DAE Consortium for Scientific Research, Indore 452 017 (India)

    2016-01-25

    We report on the dimensional crossover of electron weak localization in ZnO/TiO{sub x} stacked layers having well-defined and spatially-localized Ti dopant profiles along film thickness. These films were grown by in situ incorporation of sub-monolayer TiO{sub x} on the growing ZnO film surface and subsequent overgrowth of thin conducting ZnO spacer layer using atomic layer deposition. Film thickness was varied in the range of ∼6–65 nm by vertically stacking different numbers (n = 1–7) of ZnO/TiO{sub x} layers of nearly identical dopant-profiles. The evolution of zero-field sheet resistance (R{sub ◻}) versus temperature with decreasing film thickness showed a metal to insulator transition. On the metallic side of the metal-insulator transition, R{sub ◻}(T) and magnetoresistance data were found to be well corroborated with the theoretical framework of electron weak localization in the diffusive transport regime. The temperature dependence of both R{sub ◻} and inelastic scattering length provided strong evidence for a smooth crossover from 2D to 3D weak localization behaviour. Results of this study provide deeper insight into the electron transport in low-dimensional n-type ZnO/TiO{sub x} stacked layers which have potential applications in the field of transparent oxide electronics.

  5. Effects of deviations from local thermodynamic equilibrium in the atmospheres of F supergiants. I. Overionization of Fe I atoms

    International Nuclear Information System (INIS)

    Boyarchuk, A.A.; Lyubimkov, L.S.; Sakhibullin, N.A.

    1985-01-01

    For a number of class F supergiants and dwarfs, non-LTE calculations have been made of the Fe I-Fe II ionization balance. It is shown that deviations from local thermodynamic equilibrium lead to a strong overionization of the Fe I atoms in the upper layers of the atmosphere. This confirms the conclusion obtained by Lyubimkov and Boyarchuk on the basis of an investigation of microturbulence in F supergiants. The reason for the overionization (compared with LTE) is the nonequality of the recombination and photoionization temperatures: To recombination processes there corresponds a local temperature T(/tau/), whereas the photoionization takes place under the influence of ultraviolet radiation from deeper and hotter layers of the atmosphere. The equivalent widths of some Fe I lines have been calculated. It is shown that neglect of the overionization in the analysis of sufficiently strong lines may lead to an underestimation of the iron abundance by an order of magnitude

  6. Characterizing agosticity using the quantum theory of atoms in molecules: bond critical points and their local properties.

    Science.gov (United States)

    Tognetti, Vincent; Joubert, Laurent; Raucoules, Roman; De Bruin, Theodorus; Adamo, Carlo

    2012-06-07

    In this paper, we extend the work of Popelier and Logothetis [J. Organomet. Chem. 1998, 555, 101] on the characterization of agosticity by considerably enlarging the set of the studied organometallic molecules. To this aim, 23 representative complexes have been considered, including all first line transition metals at various oxidation states and exhibiting four types of agosticity (α, β, γ, and δ). From these examples, the concepts of agostic atom, agostic bond, and agostic interaction are defined and discussed, notably by advocating Bader's analysis of the electron density. The nature and the local properties of the bond critical points are then investigated, and the relationships with the main geometric parameters of the complexes are particularly examined. Moreover, new local descriptors based on kinetic energy densities are developed in order to provide new tools for bond characterization.

  7. Non-local correlation and quantum discord in two atoms in the non-degenerate model

    International Nuclear Information System (INIS)

    Mohamed, A.-B.A.

    2012-01-01

    By using geometric quantum discord (GQD) and measurement-induced nonlocality (MIN), quantum correlation is investigated for two atoms in the non-degenerate two-photon Tavis–Cummings model. It is shown that there is no asymptotic decay for MIN while asymptotic decay exists for GQD. Quantum correlations can be strengthened by introducing the dipole–dipole interaction. The evolvement period of quantum correlation gets shorter with the increase in the dipole–dipole parameter. It is found that there exists not only quantum nonlocality without entanglement but also quantum nonlocality without quantum discord. Also, the MIN and GQD are raised rather than entanglement, and also with weak initial entanglement, there are MIN and entanglement in a interval of death quantum discord. - Highlights: ► Geometric quantum discord (GQD) and measurement induced nonlocality (MIN) are used to investigate the correlations of two two-level atoms. ► There is no asymptotic decay for MIN while asymptotic decay exists for GQD. ► Quantum correlations can be strengthened by introducing the dipole–dipole interaction. ► There exists not only quantum nonlocality without entanglement but also without discord. ► Weak initial entanglement leads to MIN and entanglement in intervals of death discord.

  8. Defect Stabilized Gold Atoms on Graphene as Potential Catalysts for Ethylene Epoxidation: A First-principles Investigation

    KAUST Repository

    Liu, Xin; Yang, Yang; Chu, Minmin; Duan, Ting; Meng, Changgong; Han, Yu

    2015-01-01

    We performed a first-principles based investigation on the potential role of Au atoms stabilized by defects on graphene in ethylene epoxidation. We showed that the interactions between the Au atoms and vacancies on graphene not only make the Au atomic diffusion a 2.10 eV endothermic process, but also tune the energy level of Au-d states for the activation of O2 and ethylene and promote the formation and dissociation of the peroxametallacycle intermediate. The catalytic cycle of ethylene epoxidation is initiated with the formation of a peroxametallacycle intermediate by the coadsorbed ethylene and O2, through the dissociation of which an ethylene epoxide molecule and an adsorbed O atom are formed. Then, gaseous ethylene reacts with the remnant O atom directly for the formation of another ethylene epoxide molecule. The desorption of ethylene epoxide is facilitated by the subsequent adsorption of O2 or ethylene and a new reaction cycle initiates. The calculated energy barriers for the formation and dissociation of the peroxametallacycle intermediate and the regeneration of Au sites are 0.30, 0.84 and 0.18 eV, respectively, and are significantly lower than those for aldehyde formation. These findings suggest the potential high catalytic performance of these Au atoms for ethylene epoxidation.

  9. Defect Stabilized Gold Atoms on Graphene as Potential Catalysts for Ethylene Epoxidation: A First-principles Investigation

    KAUST Repository

    Liu, Xin

    2015-11-24

    We performed a first-principles based investigation on the potential role of Au atoms stabilized by defects on graphene in ethylene epoxidation. We showed that the interactions between the Au atoms and vacancies on graphene not only make the Au atomic diffusion a 2.10 eV endothermic process, but also tune the energy level of Au-d states for the activation of O2 and ethylene and promote the formation and dissociation of the peroxametallacycle intermediate. The catalytic cycle of ethylene epoxidation is initiated with the formation of a peroxametallacycle intermediate by the coadsorbed ethylene and O2, through the dissociation of which an ethylene epoxide molecule and an adsorbed O atom are formed. Then, gaseous ethylene reacts with the remnant O atom directly for the formation of another ethylene epoxide molecule. The desorption of ethylene epoxide is facilitated by the subsequent adsorption of O2 or ethylene and a new reaction cycle initiates. The calculated energy barriers for the formation and dissociation of the peroxametallacycle intermediate and the regeneration of Au sites are 0.30, 0.84 and 0.18 eV, respectively, and are significantly lower than those for aldehyde formation. These findings suggest the potential high catalytic performance of these Au atoms for ethylene epoxidation.

  10. Storage Potential of Local Brazilian Pine Seed Varieties

    Directory of Open Access Journals (Sweden)

    Cristhyane Garcia Araldi

    2018-03-01

    Full Text Available ABSTRACT Brazilian pine seeds (Araucaria angustifolia are recalcitrant, and there are no studies evaluating the longevity of their different varieties. Our objective was to evaluate the capacity of different varieties of Brazilian pine seeds to maintain their physiological quality during storage. Seeds of the varieties: sancti josephi (I, angustifolia (II, caiova (III and indehiscens (IV were collected from two populations located in Santa Catarina, and stored under laboratory conditions and in a cold room for 90 days. On average, freshly harvested seeds showed 88% viability, and varieties II and III maintained the greatest viability (with the greatest vigor for variety II after 90 days in storage. Varieties I and II maintained their pre-germinative metabolism for a longer period than the other varieties during storage. Therefore, seeds from the angustifolia variety (II have higher storage potential than the other varieties, maintaining approximately 61% viability at 90 days of storage.

  11. Source localization in electromyography using the inverse potential problem

    Science.gov (United States)

    van den Doel, Kees; Ascher, Uri M.; Pai, Dinesh K.

    2011-02-01

    We describe an efficient method for reconstructing the activity in human muscles from an array of voltage sensors on the skin surface. MRI is used to obtain morphometric data which are segmented into muscle tissue, fat, bone and skin, from which a finite element model for volume conduction is constructed. The inverse problem of finding the current sources in the muscles is solved using a careful regularization technique which adds a priori information, yielding physically reasonable solutions from among those that satisfy the basic potential problem. Several regularization functionals are considered and numerical experiments on a 2D test model are performed to determine which performs best. The resulting scheme leads to numerical difficulties when applied to large-scale 3D problems. We clarify the nature of these difficulties and provide a method to overcome them, which is shown to perform well in the large-scale problem setting.

  12. Source localization in electromyography using the inverse potential problem

    International Nuclear Information System (INIS)

    Van den Doel, Kees; Ascher, Uri M; Pai, Dinesh K

    2011-01-01

    We describe an efficient method for reconstructing the activity in human muscles from an array of voltage sensors on the skin surface. MRI is used to obtain morphometric data which are segmented into muscle tissue, fat, bone and skin, from which a finite element model for volume conduction is constructed. The inverse problem of finding the current sources in the muscles is solved using a careful regularization technique which adds a priori information, yielding physically reasonable solutions from among those that satisfy the basic potential problem. Several regularization functionals are considered and numerical experiments on a 2D test model are performed to determine which performs best. The resulting scheme leads to numerical difficulties when applied to large-scale 3D problems. We clarify the nature of these difficulties and provide a method to overcome them, which is shown to perform well in the large-scale problem setting

  13. Gastric ulcer localization: Potential use of in vivo labeling

    International Nuclear Information System (INIS)

    Pera, A.; Rose, H.; Seavers, R.; Bekerman, C.; Pinsky, S.

    1984-01-01

    A previous work suggests that sucralfate labeled by binding to Tc-99m HSA permits the visualization of gastric ulcers. Potential problems with this technique are: 1) decreased binding of sucralfate to ulcer sites due to the labeling method of binding to exogenous protein (HSA); 2) overlying activity that may obscure identification of the ulcer. Because of these problems we have examined the possibility of direct in vivo Tc-99m labeling of sucralfate after it has already bound to the ulcer. In vitro studies were done to determine the binding of Tc-99m pertechnetate to sucralfate in the presence of tin in HCl solution at pHs comparable to those found in the stomach. Rapid and efficient labeling was achieved with 75-95% of the label bound to sucralfate at 30 minutes. In vivo studies were performed in rabbits with aspirin induced ulcers and in ulcer free human volunteers. The animal studies confirm that orally administered Tc-99m pertechnetate will bind to previously ingested sucralfate and that the labeled material will bind to the ulcers. Tc-99m pertechnetate was also shown to bind well to previously ingested sucralfate in humans. The results suggest that it is possible to label sucralfate in vivo. This method would offer the following advantages: 1) a simpler labeling procedure; 2) the potential of increased sensitivity by delaying the labeling until much of the sucralfate not bound to ulcer has passed, and thus decreasing the activity that remains in the stomach; and also by leaving the protein binding sites of the sucralfate free to interact with the ulcer since no exogenous protein is involved in labeling

  14. The diffusion cross section for atomic hydrogen in helium gas at low temperature and the H-He potential

    International Nuclear Information System (INIS)

    Jochemsen, R.; Berlinsky, A.J.; Hardy, W.N.

    1984-01-01

    A calculation of the diffusion cross section Q sub(D) of hydrogen atoms in helium gas at low temperature is performed and compared with recent experimental results. The comparison allows an improved determination of the H-He potential. Calculations were done for three different potentials: our own empirical potential based on experimental high-energy scattering results and calculated long-range dispersion terms, which gives good results for Q sub(D) and total collision cross sections; a recently determined semi-empirical potential, and an ab initio calculated potential. All three potentials imply a strong temperature dependence of Q sub(D) for T < 1.5 K

  15. Disorder in materials with complex crystal structures: the Non-Local Coherent Potential Approximation for compounds with multiple sublattices

    International Nuclear Information System (INIS)

    Marmodoro, A; Staunton, J B

    2011-01-01

    Over the last few years the Non-Local Coherent Potential Approximation (NL-CPA) has been shown to provide an effective way to describe the electronic structure and related properties of disordered systems, where short-range order (SRO) and other local environment effects are important. Here we present its generalization to materials with multi-atom per unit cell lattices. The method is described using a Green function formalism and illustrated by an implementation for a simplified one-dimensional tight-binding model with substitutional disorder. This development paves the way for a natural reimplementation of the Korringa-Kohn-Rostoker (KKR) multiple scattering solution of Kohn-Sham equations for ab-initio calculations of real materials.

  16. Atom localization and center-of-mass wave-function determination via multiple simultaneous quadrature measurements

    International Nuclear Information System (INIS)

    Evers, Joerg; Qamar, Shahid; Zubairy, M. Suhail

    2007-01-01

    We discuss localization and center-of-mass wave-function measurement of a quantum particle using multiple simultaneous dispersive interactions of the particle with different standing-wave fields. In particular, we consider objects with an internal structure consisting of a single ground state and several excited states. The transitions between ground and the corresponding excited states are coupled to the light fields in the dispersive limit, thus giving rise to a phase shift of the light field during the interaction. We show that multiple simultaneous measurements allow both an increase in the measurement or localization precision in a single direction and the performance of multidimensional measurements or localization. Further, we show that multiple measurements may relax the experimental requirements for each individual measurement

  17. Local atomic interdiffusion in CdTe/HgCdTe multilayered structures

    International Nuclear Information System (INIS)

    Kim, Y.; Ourmazd, A.; Feldman, R.D.; Rentschler, J.A.; Taylor, D.W.; Austin, R.F.

    1989-01-01

    The authors combine chemical lattice imaging with digital pattern recognition to study atomic interdiffusion at individual CdTe/HgCdTe interfaces in multi-quantum well structures. In this way they obtain quantitative composition profiles for as grown samples, and investigate their development as a function of annealing temperature. The authors' results indicate that interdiffusion depends on the position of the quantum well with respect to the surface, beginning first at quantum wells close to the surface, and proceeding towards the substrate. The authors' approach allows the quantification of interdiffusion as a function of time, temperature, and distance from the surface. The implications of these results for the stability of CdTe/HgCdTe structures, and the interpretation of X-ray data are discussed

  18. Analytic structure of the wave function for a hydrogen atom in an analytic potential

    International Nuclear Information System (INIS)

    Hill, R.N.

    1984-01-01

    The rate of convergence of an approximate method for solving Schroedinger's equation depends on the ability of the approximating sequence to mimic the analytic structure of the unknown exact wave function. Thus a knowledge of the analytic structure of the wave function can be of great value when approximation schemes are designed. Consider the Schroedinger equation [- 1/2 del 2 -r -1 +V(r)]Psi(r) = EPsi(r) for a hydrogen atom in a potential V(r). The general theory of elliptic partial differential equations implies that Psi is analytic at regular points, but no general theory is available at singular points. The present paper investigates the Coulomb singular point at r = 0 and shows that, if V(r) = V 1 (x, y, z)+rV 2 (x, y, z) where V 1 and V 2 are analytic functions of x, y, z at x = y = z = 0, then the wave function has the form Psi(r) = Psi 1 (x, y, z)+rPsi 2 (x, y, z) where Psi 1 and Psi 2 are analytic functions of x, y, z at x = y = z = 0

  19. Study of atmospheric stagnation, recirculation, and ventilation potential at Narora Atomic Power Station site

    International Nuclear Information System (INIS)

    Kumar, Deepak; Kumar, Avinash; Kumar, Vimal; Rao, K.S.; Kumar, Jaivender; Ravi, P.M.

    2011-01-01

    Atmosphere is an important pathway to be considered in assessment of the environmental impact of radioactivity releases from nuclear facilities. Estimation of concentration of released effluents in air and possible ground contamination needs an understanding of relevant atmospheric dispersion. This article describes the meteorological characteristics of Narora Atomic Power Station (NAPS) site by using the integral parameters developed by Allwine and Whiteman. Meteorological data measured during the period 2006-2010 were analyzed. The integral quantities related to the occurrence of stagnation, recirculation, and ventilation characteristics were studied for NAPS site to assess the dilution potential of the atmosphere. Wind run and recirculation factors were calculated for a 24-h transport time using 5 years of hourly surface measurements of wind speed and direction. The occurrence of stagnation, recirculation, and ventilation characteristics during 2006-2010 at NAPS site is observed to be 33.8% of the time, 19.5% of the time, and 34.7% of the time, respectively. The presence of strong winds with predominant wind direction NW and WNW during winter and summer seasons leads to higher ventilation (48.1% and 44.3%) and recirculation (32.6% of the summer season). The presence of light winds and more dispersed winds during prewinter season with predominant wind directions W and WNW results in more stagnation (59.7% of the prewinter season). Thus, this study will serve as an essential meteorological tool to understand the transport mechanism of atmospheric radioactive effluent releases from any nuclear industry. (author)

  20. Size effects and strain localization in atomic-scale cleavage modeling

    International Nuclear Information System (INIS)

    Elsner, B A M; Müller, S

    2015-01-01

    In this work, we study the adhesion and decohesion of Cu(1 0 0) surfaces using density functional theory (DFT) calculations. An upper stress to surface decohesion is obtained via the universal binding energy relation (UBER), but the model is limited to rigid separation of bulk-terminated surfaces. When structural relaxations are included, an unphysical size effect arises if decohesion is considered to occur as soon as the strain energy equals the energy of the newly formed surfaces. We employ the nudged elastic band (NEB) method to show that this size effect is opposed by a size-dependency of the energy barriers involved in the transition. Further, we find that the transition occurs via a localization of bond strain in the vicinity of the cleavage plane, which resembles the strain localization at the tip of a sharp crack that is predicted by linear elastic fracture mechanics. (paper)

  1. Characterization of local hydrophobicity on sapphire (0001) surfaces in aqueous environment by colloidal probe atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Wada, Tomoya; Yamazaki, Kenji; Isono, Toshinari; Ogino, Toshio, E-mail: ogino-toshio-rx@ynu.ac.jp

    2017-02-28

    Highlights: • Local hydrophobicity of phase-separated sapphire (0001) surfaces was investigated. • These surfaces are featured by coexistence of hydrophilic and hydrophobic domains. • Each domain was characterized by colloidal probe atomic force microscopy in water. • Both domains can be distinguished by adhesive forces of the probe to the surfaces. • Characterization in aqueous environment is important in bio-applications of sapphire. - Abstract: Sapphire (0001) surfaces exhibit a phase-separation into hydrophobic and hydrophilic domains upon high-temperature annealing, which were previously distinguished by the thickness of adsorbed water layers in air using atomic force microscopy (AFM). To characterize their local surface hydrophobicity in aqueous environment, we used AFM equipped with a colloidal probe and measured the local adhesive force between each sapphire domain and a hydrophilic SiO{sub 2} probe surface, or a hydrophobic polystyrene one. Two data acquisition modes for statistical analyses were used: one is force measurements at different positions of the surface and the other repeated measurement at a fixed position. We found that adhesive force measurements using the polystyrene probe allow us to distinctly separate the hydrophilic and hydrophobic domains. The dispersion in the force measurement data at different positions of the surface is larger than that in the repeated measurements at a fixed position. It indicates that the adhesive force measurement is repeatable although their data dispersion for the measurement positions is relatively large. From these results, we can conclude that the hydrophilic and hydrophobic domains on the sapphire (0001) surfaces are distinguished by a difference in their hydration degrees.

  2. Atomic size effects on local coordination and medium range order in molten trivalent metal chlorides

    International Nuclear Information System (INIS)

    Tatlipinar, H.; Akdeniz, Z.; Pastore, G.

    1992-08-01

    Structural correlations in molten trivalent metal chlorides are evaluated as functions of the metal ion size R M across the range from LaCl 3 (R M approx. 1.4 A) to AlCl 3 (R M approx. 0.8 A), using a charged soft-sphere model and the hypernetted chain approximation. Main attention is given to trends in the local liquid structure (partial radial distribution functions, coordination numbers and bond lengths) and in the intermediate range order (first sharp diffraction peak in the number-number and partial structure factors). The trend towards fourfold local coordination of the metal ions, the stabilization of their first-neighbour chlorine cage and the growth of medium range order are found to proceed in parallel as the size of the metal ion is allowed to decrease at constant number density and temperature. A tendency to molecular-type local structure and liquid-vapour phase separation is found within the hypernetted chain scheme at small metal ion sizes corresponding to AlCl 3 and is emphasized by decreasing the number density of the fluid. The predicted molecular units are rather strongly distorted Al 2 Cl 6 dimers, in agreement with observation. The calculated structural trends for other trichlorides are compared with diffraction and transport data. (author). 17 refs, 8 figs, 1 tab

  3. Plasma screening effects on the energies of hydrogen atom under the influence of velocity-dependent potential

    International Nuclear Information System (INIS)

    Bahar, M. K.

    2014-01-01

    In order to examine the plasma screening and velocity-dependent potential effects on the hydrogen atom, the Schrödinger equation including a more general exponential cosine screened Coulomb and velocity-dependent potential is solved numerically in the framework asymptotic iteration method. The more general exponential cosine screened Coulomb potential is used to model Debye and quantum plasma for the specific values of the parameters in its structure. However, in order to examine effects of velocity-dependent potential on energy values of hydrogen atom in Debye and quantum plasma, the isotropic form factor of velocity-dependent potential is given as harmonic oscillator type, ρ(r)=ρ o r 2 . Then, the energies of s and p states are calculated numerically without any approximation. In order to investigate thoroughly plasma screening effects and contribution of velocity-dependent potential on energy values of hydrogen atom, the corresponding calculations are carried out by using different values of parameters of more general exponential cosine screened Coulomb potential and isotropic dependence, results of which are discussed

  4. Presolvated Electron Reaction with Methylacetoacetate: Electron Localization, Proton-Deuteron Exchange, and H-atom Abstraction

    Science.gov (United States)

    Petrovici, Alex; Adhikary, Amitava; Kumar, Anil; Sevilla, Michael D.

    2015-01-01

    Radiation-produced electrons initiate various reaction processes that are important to radiation damage to biomolecules. In this work, the site of attachment of the prehydrated electrons with methylacetoacetate (MAA, CH3-CO-CH2-CO-OCH3) at 77 K and subsequent reactions of the anion radical (CH3-CO•−-CH2-CO-OCH3) in the temperature range (77 to ca. 170 K) have been investigated in homogeneous H2O and D2O aqueous glasses by electron spin resonance (ESR) spectroscopy. At 77 K, the prehydrated electron attaches to MAA forming the anion radical in which the electron is delocalized over the two carbonyl groups. This species readily protonates to produce the protonated electron adduct radical CH3-C(•)OH-CH2-CO-OCH3. The ESR spectrum of CH3-C(•)OH-CH2-CO-OCH3 in H2O shows line components due to proton hyperfine couplings of the methyl and methylene groups. Whereas, the ESR spectrum of CH3-C(•)OH-CH2-CO-OCH3 in D2O glass shows only the line components due to proton hyperfine couplings of CH3 group. This is expected since the methylen protons in MAA are readily exchangeable in D2O. On stepwise annealing to higher temperatures (ca. 150 to 170 K), CH3-C(•)OH-CH2-CO-OCH3 undergoes bimolecular H-atom abstraction from MAA to form the more stable radical, CH3-CO-CH•-CO-OCH3. Theoretical calculations using density functional theory (DFT) support the radical assignments. PMID:25255751

  5. Drifts and Environmental Disturbances in Atomic Clock Subsystems: Quantifying Local Oscillator, Control Loop, and Ion Resonance Interactions.

    Science.gov (United States)

    Enzer, Daphna G; Diener, William A; Murphy, David W; Rao, Shanti R; Tjoelker, Robert L

    2017-03-01

    Linear ion trap frequency standards are among the most stable continuously operating frequency references and clocks. Depending on the application, they have been operated with a variety of local oscillators (LOs), including quartz ultrastable oscillators, hydrogen-masers, and cryogenic sapphire oscillators. The short-, intermediate-, and long-term stability of the frequency output is a complicated function of the fundamental performances, the time dependence of environmental disturbances, the atomic interrogation algorithm, the implemented control loop, and the environmental sensitivity of the LO and the atomic system components. For applications that require moving these references out of controlled lab spaces and into less stable environments, such as fieldwork or spaceflight, a deeper understanding is needed of how disturbances at different timescales impact the various subsystems of the clock and ultimately the output stability. In this paper, we analyze which perturbations have an impact and to what degree. We also report on a computational model of a control loop, which keeps the microwave source locked to the ion resonance. This model is shown to agree with laboratory measurements of how well the feedback removes various disturbances and also with a useful analytic approach we developed for predicting these impacts.

  6. LOCAL ANODIC OXIDATION ON SILICON (100 SUBSTRATES USING ATOMIC FORCE MICROSCOPY

    Directory of Open Access Journals (Sweden)

    ALBA GRACIELA ÁVILA BERNAL

    2012-01-01

    Full Text Available Se reporta la caracterización de la oxidación anódica local utilizando microscopía de barrido de la sonda sobre un substrato (100 de silicio. La formación de patrones varía como una función del voltaje aplicado, la humedad y velocidad de barrido. Se describe una serie de experimentos para analizar el efecto del voltaje y la dependencia de la velocidad de barrido bajo condiciones ambientales estables (50,5% de humedad relativa, 22 °C, y 767mmHg. Un mayor control de las dimensiones de lo patrones de oxido se logra a bajos voltajes y velocidades de barrido. Fracciones discretas de óxido se observan a altos voltajes independientes de la velocidad de barrido. La presencia de estos fragmentos fija un límite superior para la formación de patrones de óxido.

  7. local

    Directory of Open Access Journals (Sweden)

    Abílio Amiguinho

    2005-01-01

    Full Text Available The process of socio-educational territorialisation in rural contexts is the topic of this text. The theme corresponds to a challenge to address it having as main axis of discussion either the problem of social exclusion or that of local development. The reasons to locate the discussion in this last field of analysis are discussed in the first part of the text. Theoretical and political reasons are there articulated because the question is about projects whose intentions and practices call for the political both in the theoretical debate and in the choices that anticipate intervention. From research conducted for several years, I use contributions that aim at discuss and enlighten how school can be a potential locus of local development. Its identification and recognition as local institution (either because of those that work and live in it or because of those that act in the surrounding context are crucial steps to progressively constitute school as a partner for development. The promotion of the local values and roots, the reconstruction of socio-personal and local identities, the production of sociabilities and the equation and solution of shared problems were the dimensions of a socio-educative intervention, markedly globalising. This scenario, as it is argued, was also, intentionally, one of transformation and of deliberate change of school and of the administration of the educative territoires.

  8. Ground state of the polar alkali-metal-atom-strontium molecules: Potential energy curve and permanent dipole moment

    International Nuclear Information System (INIS)

    Guerout, R.; Aymar, M.; Dulieu, O.

    2010-01-01

    In this study, we investigate the structure of the polar alkali-metal-atom-strontium diatomic molecules as possible candidates for the realization of samples of ultracold polar molecular species not yet investigated experimentally. Using a quantum chemistry approach based on effective core potentials and core polarization potentials, we model these systems as effective three-valence-electron systems, allowing for calculation of electronic properties with full configuration interaction. The potential curve and the permanent dipole moment of the 2 Σ + ground state are determined as functions of the internuclear distance for LiSr, NaSr, KSr, RbSr, and CsSr molecules. These molecules are found to exhibit a significant permanent dipole moment, though smaller than those of the alkali-metal-atom-Rb molecules.

  9. 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.

  10. MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids.

    Science.gov (United States)

    Yu, Haoyu S; He, Xiao; Truhlar, Donald G

    2016-03-08

    Kohn-Sham density functional theory is widely used for applications of electronic structure theory in chemistry, materials science, and condensed-matter physics, but the accuracy depends on the quality of the exchange-correlation functional. Here, we present a new local exchange-correlation functional called MN15-L that predicts accurate results for a broad range of molecular and solid-state properties including main-group bond energies, transition metal bond energies, reaction barrier heights, noncovalent interactions, atomic excitation energies, ionization potentials, electron affinities, total atomic energies, hydrocarbon thermochemistry, and lattice constants of solids. The MN15-L functional has the same mathematical form as a previous meta-nonseparable gradient approximation exchange-correlation functional, MN12-L, but it is improved because we optimized it against a larger database, designated 2015A, and included smoothness restraints; the optimization has a much better representation of transition metals. The mean unsigned error on 422 chemical energies is 2.32 kcal/mol, which is the best among all tested functionals, with or without nonlocal exchange. The MN15-L functional also provides good results for test sets that are outside the training set. A key issue is that the functional is local (no nonlocal exchange or nonlocal correlation), which makes it relatively economical for treating large and complex systems and solids. Another key advantage is that medium-range correlation energy is built in so that one does not need to add damped dispersion by molecular mechanics in order to predict accurate noncovalent binding energies. We believe that the MN15-L functional should be useful for a wide variety of applications in chemistry, physics, materials science, and molecular biology.

  11. Use of analytical Born amplitude representation in studies of dispersion potentials and electron-atom scattering

    International Nuclear Information System (INIS)

    Carvalho, I.L. de.

    1985-01-01

    Two distinct problems have been studied using simplifield Born's Amplitude Analitical Expressions. The first problem deals with the dispersion energy between the constituent members of the systems He - Ne, - He and H 2 - H 2 . In the second problem second order Born Aproximation has been used for the Electron - Atom Inelastic Scattering for the transitions 1 1 S → 2 1 S and 1 1 S → 2 1 P of helium atom and 1 S → 1 s 2 ([3s' {1/2} sup(o) 1; M sub(j)>) of neon atom (in the case of neon we have used the coupling scheme proposed by Cowan and Andrew). The results obtained by us have been compared with the theoretical and experimental results available in the literature. (author) [pt

  12. Energy dependence of a local equivalent potential for RGM phase shifts for 16O + 16O

    International Nuclear Information System (INIS)

    Ait-Tahar, S.; Mackintosh, R.S.; Cooper, S.G.; Wada, T.

    1993-01-01

    We have found, using the IP inversion method, the local representation of a potential that in S(l) equivalent to the RGM nonlocal potential of Wada and Horiuchi. Phase shifts corresponding to RGM calculations at laboratory energies 30, 41, 49, 59, 150, 350 and 500 MeV were inverted and the resulting local potentials compared with the local (but l-dependent) potentials obtained previously in the WKB-RGM scheme. The present l-independent potentials exhibit a smooth radial variation and show marked differences from previous results. The energy dependence arises from that of the exchange term and from the conversion of the l-dependence into an additional energy dependence. In particular, we show that the energy dependence of the volume integrals in this energy region is different from earlier WKB-RGM predictions. (orig.)

  13. External radiation in Dolon village due to local fallout from the first USSR atomic bomb test in 1949.

    Science.gov (United States)

    Imanaka, Tetsuji; Fukutani, Satoshi; Yamamoto, Masayoshi; Sakaguchi, Aya; Hoshi, Masaharu

    2006-02-01

    Dolon village, located about 60 km from the border of the Semipalatinsk Nuclear Test Site, is known to be heavily contaminated by local fallout from the first USSR atomic bomb test in 1949. External radiation in Dolon was evaluated based on recent 137Cs data in soil and calculation of temporal change in the fission product composition. After fitting a log-normal distribution to the soil data, a 137Cs deposition of 32 kBq m-2, which corresponds to the 90th-percentile of the distribution, was tentatively chosen as a value to evaluate the radiation situation in 1949. Our calculation indicated that more than 95% of the cumulative dose for 50 y had been delivered within 1 y after the deposition. The resulting cumulative dose for 1 y after the deposition, normalized to the initial contamination containing 1 kBq m-2 of 137Cs, was 15.6 mGy, assuming a fallout arrival time of 3 h and a medium level of fractionation. Finally, 0.50 Gy of absorbed dose in air was derived as our tentative estimate for 1-year cumulative external dose in Dolon due to local fallout from the first USSR test in 1949.

  14. Localized holes and delocalized electrons in photoexcited inorganic perovskites: Watching each atomic actor by picosecond X-ray absorption spectroscopy

    Directory of Open Access Journals (Sweden)

    Fabio G. Santomauro

    2017-07-01

    Full Text Available We report on an element-selective study of the fate of charge carriers in photoexcited inorganic CsPbBr3 and CsPb(ClBr3 perovskite nanocrystals in toluene solutions using time-resolved X-ray absorption spectroscopy with 80 ps time resolution. Probing the Br K-edge, the Pb L3-edge, and the Cs L2-edge, we find that holes in the valence band are localized at Br atoms, forming small polarons, while electrons appear as delocalized in the conduction band. No signature of either electronic or structural changes is observed at the Cs L2-edge. The results at the Br and Pb edges suggest the existence of a weakly localized exciton, while the absence of signatures at the Cs edge indicates that the Cs+ cation plays no role in the charge transport, at least beyond 80 ps. This first, time-resolved element-specific study of perovskites helps understand the rather modest charge carrier mobilities in these materials.

  15. EXAFS as a tool for investigation of the local environment of Ge atoms in buried low-dimensional structures

    International Nuclear Information System (INIS)

    Demchenko, I.N.; Lawniczak-Jablonska, K.; Liliental-Weber, Z.; Zakharov, D.N.; Zhuravlev, K.S.

    2005-01-01

    In spite of large number of articles dedicated to the investigation of GeSi islands, a lot of problems concerning growth mechanism and island composition, as well as elastic strains inside the QDs, are still unsolved. To solve such problems, the GeSi low dimensional structures were studied by Extended X-Ray Absorption Fine Structure (EXAFS). The aim of this investigation was to get knowledge about the local structure around Ge atoms inside formed quantum dots. The paper presents a series of measurements performed for a single Ge layer buried in the silicon matrix at A1 station at the HASYLAB/DESY (Germany) with the angle of 45 o between the incident beam and sample surface. The fluorescence, total electron yield and the transmission modes of detection were used. To confirm the EXAFS analysis conclusion more measurements were performed using transmission electron microscopy (TEM). The low temperature samples with 8-20 ML of Ge were investigated by cross-section and plan-view TEM. The reported results of TEM studies of the local structure of germanium quantum dots (QDs) in Si/Ge/Si '' sandwich '' structures are in good correlation with EXAFS conclusion

  16. Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

    Science.gov (United States)

    Usvyat, Denis; Civalleri, Bartolomeo; Maschio, Lorenzo; Dovesi, Roberto; Pisani, Cesare; Schütz, Martin

    2011-06-07

    The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids. © 2011 American Institute of Physics

  17. Investigation of tunneling current and local contact potential difference on the TiO2(110) surface by AFM/KPFM at 78 K.

    Science.gov (United States)

    Wen, Huan Fei; Li, Yan Jun; Arima, Eiji; Naitoh, Yoshitaka; Sugawara, Yasuhiro; Xu, Rui; Cheng, Zhi Hai

    2017-03-10

    We propose a new multi-image method for obtaining the frequency shift, tunneling current and local contact potential difference (LCPD) on a TiO 2 (110) surface with atomic resolution. The tunneling current image reveals rarely observed surface oxygen atoms contrary to the conventional results. We analyze how the surface and subsurface defects affect the distribution of the LCPD. In addition, the subsurface defects are observed clearly in the tunneling current image, in contrast to a topographic image. To clarify the origin of the atomic contrast, we perform site-dependent spectroscopy as a function of the tip-sample distance. The multi-image method is expected to be widely used to investigate the charge transfer phenomena between the nanoparticles and surface sites, and it is useful for elucidating the mechanisms of catalytic reactions.

  18. Calculation of the valence charge density and binding energy in a simple metal according to the neutral atom method: the Hartree-Fock ionic potential

    International Nuclear Information System (INIS)

    Dagens, L.

    1975-01-01

    The neutral atom method is generalized in order to deal with a Hartree-Fock nonlocal ionic potential. It is used to test the following metal potential, based upon a theoretical analysis due to Hedin and Lundquist. The true HF potential is used to describe the ionic part and a simple local density scheme (the Gaspar-Kohn-Sham approximation) is used for the valence part. The method is first applied to the calculation of the rigid neutral atom valence density of a few simple metals and the corresponding form factor n(q). The choice of the ionic potential (HF or GKS) is found to have a small but significant effect as far as n(q) is concerned. A comparison with experiment is made for Al and Be, using the available X-rays structure factor measurements. Good agreement is obtained for Al with the recent results of Raccah and Heinrich. No agreement is obtained with the Be results of Brown, although the general behavior of the observed and theoretical n(g) as function of g (reciprocal vector length) are found to be quite similar. The binding energy is calculated for Li, Be, Na, Mg and Al, using the Nozieres-Pines formula for the valence-valence correlation energy. The agreement with observed values is improved considerably when the present (HF+GKS) scheme is used, instead of the HFS completely local density scheme used in a previous work. The remaining discrepancies may be ascribed to the inaccuracy of the NP formula and to the neglect of the whole valence-core correlation energy [fr

  19. 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...

  20. Hydrogen atom in space with a compactified extra dimension and potential defined by Gauss' law

    Czech Academy of Sciences Publication Activity Database

    Bureš, M.; Siegl, Petr

    2015-01-01

    Roč. 354, MAR (2015), s. 316-327 ISSN 0003-4916 Grant - others:GA ČR(CZ) GD202/08/H072 Institutional support: RVO:61389005 Keywords : extra dimensions * hydrogen atom * quantum stability Subject RIV: BE - Theoretical Physics Impact factor: 2.375, year: 2015

  1. Mendeleev Table: a Proof of Madelung Rule and Atomic Tietz Potential

    Science.gov (United States)

    Belokolos, Eugene D.

    2017-06-01

    We prove that a neutral atom in mean-field approximation has O(4) symmetry and this fact explains the empirical [n+l,n]-rule or Madelung rule which describes effectively periods, structure and other properties of the Mendeleev table of chemical elements.

  2. Effect of SP-C on surface potential distribution in pulmonary surfactant: Atomic force microscopy and Kelvin probe force microscopy study

    International Nuclear Information System (INIS)

    Hane, Francis; Moores, Brad; Amrein, Matthias; Leonenko, Zoya

    2009-01-01

    The air-lung interface is covered by a molecular film of pulmonary surfactant (PS). The major function of the film is to reduce the surface tension of the lung's air-liquid interface, providing stability to the alveolar structure and reducing the work of breathing. Earlier we have shown that function of bovine lipid extract surfactant (BLES) is related to the specific molecular architecture of surfactant films. Defined molecular arrangement of the lipids and proteins of the surfactant film also give rise to a local highly variable electrical surface potential of the interface. In this work we investigated a simple model of artificial lung surfactant consisting of DPPC, eggPG, and surfactant protein C (SP-C). Effects of surface compression and the presence of SP-C on the monolayer structure and surface potential distribution were investigated using atomic force microscopy (AFM) and Kelvin probe force microscopy (KPFM). We show that topography and locally variable surface potential of DPPC-eggPG lipid mixture are similar to those of pulmonary surfactant BLES in the presence of SP-C and differ in surface potential when SP-C is absent.

  3. Sub-atomic resolution X-ray crystallography and neutron crystallography: promise, challenges and potential.

    Science.gov (United States)

    Blakeley, Matthew P; Hasnain, Samar S; Antonyuk, Svetlana V

    2015-07-01

    The International Year of Crystallography saw the number of macromolecular structures deposited in the Protein Data Bank cross the 100000 mark, with more than 90000 of these provided by X-ray crystallography. The number of X-ray structures determined to sub-atomic resolution (i.e. ≤1 Å) has passed 600 and this is likely to continue to grow rapidly with diffraction-limited synchrotron radiation sources such as MAX-IV (Sweden) and Sirius (Brazil) under construction. A dozen X-ray structures have been deposited to ultra-high resolution (i.e. ≤0.7 Å), for which precise electron density can be exploited to obtain charge density and provide information on the bonding character of catalytic or electron transfer sites. Although the development of neutron macromolecular crystallography over the years has been far less pronounced, and its application much less widespread, the availability of new and improved instrumentation, combined with dedicated deuteration facilities, are beginning to transform the field. Of the 83 macromolecular structures deposited with neutron diffraction data, more than half (49/83, 59%) were released since 2010. Sub-mm(3) crystals are now regularly being used for data collection, structures have been determined to atomic resolution for a few small proteins, and much larger unit-cell systems (cell edges >100 Å) are being successfully studied. While some details relating to H-atom positions are tractable with X-ray crystallography at sub-atomic resolution, the mobility of certain H atoms precludes them from being located. In addition, highly polarized H atoms and protons (H(+)) remain invisible with X-rays. Moreover, the majority of X-ray structures are determined from cryo-cooled crystals at 100 K, and, although radiation damage can be strongly controlled, especially since the advent of shutterless fast detectors, and by using limited doses and crystal translation at micro-focus beams, radiation damage can still take place. Neutron

  4. Sub-atomic resolution X-ray crystallography and neutron crystallography: promise, challenges and potential

    Directory of Open Access Journals (Sweden)

    Matthew P. Blakeley

    2015-07-01

    Full Text Available The International Year of Crystallography saw the number of macromolecular structures deposited in the Protein Data Bank cross the 100000 mark, with more than 90000 of these provided by X-ray crystallography. The number of X-ray structures determined to sub-atomic resolution (i.e. ≤1 Å has passed 600 and this is likely to continue to grow rapidly with diffraction-limited synchrotron radiation sources such as MAX-IV (Sweden and Sirius (Brazil under construction. A dozen X-ray structures have been deposited to ultra-high resolution (i.e. ≤0.7 Å, for which precise electron density can be exploited to obtain charge density and provide information on the bonding character of catalytic or electron transfer sites. Although the development of neutron macromolecular crystallography over the years has been far less pronounced, and its application much less widespread, the availability of new and improved instrumentation, combined with dedicated deuteration facilities, are beginning to transform the field. Of the 83 macromolecular structures deposited with neutron diffraction data, more than half (49/83, 59% were released since 2010. Sub-mm3 crystals are now regularly being used for data collection, structures have been determined to atomic resolution for a few small proteins, and much larger unit-cell systems (cell edges >100 Å are being successfully studied. While some details relating to H-atom positions are tractable with X-ray crystallography at sub-atomic resolution, the mobility of certain H atoms precludes them from being located. In addition, highly polarized H atoms and protons (H+ remain invisible with X-rays. Moreover, the majority of X-ray structures are determined from cryo-cooled crystals at 100 K, and, although radiation damage can be strongly controlled, especially since the advent of shutterless fast detectors, and by using limited doses and crystal translation at micro-focus beams, radiation damage can still take place

  5. One-dimensional "atom" with zero-range potential perturbed by finite sequence of zero-duration laser pulses

    Science.gov (United States)

    Gusev, A. A.; Chuluunbaatar, O.; Popov, Yu. V.; Vinitsky, S. I.; Derbov, V. L.; Lovetskiy, K. P.

    2018-04-01

    The exactly soluble model of a train of zero-duration electromagnetic pulses interacting with a 1D atom with short-range interaction potential modelled by a δ-function is considered. The model is related to the up-to-date laser techniques providing the duration of pulses as short as a few attoseconds and the intensities higher than 1014 W/cm2.

  6. Stability of stationary states of non-local equations with singular interaction potentials

    KAUST Repository

    Fellner, Klemens

    2011-04-01

    We study the large-time behaviour of a non-local evolution equation for the density of particles or individuals subject to an external and an interaction potential. In particular, we consider interaction potentials which are singular in the sense that their first derivative is discontinuous at the origin.For locally attractive singular interaction potentials we prove under a linear stability condition local non-linear stability of stationary states consisting of a finite sum of Dirac masses. For singular repulsive interaction potentials we show the stability of stationary states of uniformly bounded solutions under a convexity condition.Finally, we present numerical simulations to illustrate our results. © 2010 Elsevier Ltd.

  7. Lane fuzzy collision in channel with potential deformation by photon-phonon-electron excitation and sub-atomic control

    International Nuclear Information System (INIS)

    Shen Jing

    1998-01-01

    Collision between μ + and the μ - beams in the crystal are forbidden due to the two beams having different ''lanes'' in a channel. A laser pulse of ps-fs shocks lattice kernel vibration and dilates lattice electron distribution. It deforms the Lindhard's potential which is then expressed in a quantized form as the Huang-Zhu's potential[1]. The dynamic lanes can be made to overlap in a channel to allow collision without ductile fracture. This raises a new technology of sub-atomic information and control, which has been raised by T. D. Lee

  8. The Pauli potential in relation to the differential virial theorem with application to experiments on ultracold atomic gases of fermions

    International Nuclear Information System (INIS)

    March, N.H.

    2008-08-01

    In early work by the writer introducing the Pauli potential VP (r) into density functional theory, the relation of VP (r) to the, as yet unknown, single-particle kinetic energy density functional was emphasized. Here, because of ongoing experiments on ultracold atomic gases of fermions, an explicit expression for the first derivative of VP (r) for an arbitrary number of closed shells generated by harmonic confinement is derived in terms of the spherically symmetric particle density n(r) and the confining potential. (author)

  9. The Analysis of Local Potential in BUM Desa Empowering in Desa Lembengan, Kecamatan Ledokombo, East Java

    Directory of Open Access Journals (Sweden)

    Dwi Hastuti

    2017-12-01

    Full Text Available This research examines to know empowerment effort by local government. It focuses on social capital in society and new local potentials. This study use descriptive qualitative research. This research uses some data collection techniques such as observation, in depth interview, and documentation. Data are conducted through stages such as (1 data reduction, (2 presentation of data, (3 conclusion. The results through these stages can be credible. Then data triangulation technique is used during validation. This research result shows that empowerment of BUM Desa still less successful. In progress and implementation, BUM Desa in Lembengan in 2010-2017 has not contributed to local governance income significantly. This research finds the weak role of social capital of society such as commitment, trust, norm, social network to support BUM Desa empowerment in Lembengan. There are some BUM Desa business partners as new local potential that can be developed such as brick industry, petulo cracker industry, and tobacco industry.

  10. San Jose, California: Evaluating Local Solar Energy Generation Potential (City Energy: From Data to Decisions)

    Energy Technology Data Exchange (ETDEWEB)

    Office of Strategic Programs, Strategic Priorities and Impact Analysis Team

    2017-09-29

    This fact sheet "San Jose, California: Evaluating Local Solar Energy Generation Potential" explains how the City of San Jose used data from the U.S. Department of Energy's Cities Leading through Energy Analysis and Planning (Cities-LEAP) and the State and Local Energy Data (SLED) programs to inform its city energy planning. It is one of ten fact sheets in the "City Energy: From Data to Decisions" series.

  11. On-farm investigation of local chicken biodiversity and performance potentials in rural areas of Jordan

    OpenAIRE

    Abdelqader, A.; Wollny, C. B. A.; Gauly, M.

    2008-01-01

    On-farm surveys were conducted to investigate the biodiversity of local chickens and their performance potential. The study was carried out in rural areas of northern Jordan. A sample of 846 adult local chickens was phenotypically characterized based on morphology, feather colors, comb shape and performance. Body measurements for cluster analyses were recorded on 460 adult females. The most predominant chicken type was the Jordan Baladi (67.3%) followed by the Pakis...

  12. Local self-government potential in sustainable development of region providing

    Directory of Open Access Journals (Sweden)

    O. Y. Bobrovska

    2016-06-01

    Full Text Available Ongoing decentralization of power in Ukraine enhances abilities of each region to independently choose their development path and use their own resources. It requires reviewing and updating of mechanisms and instruments of local government and public administration projected to increase the sustainability of development. This necessitates further research of issues of this extremely complex phenomenon. The problem of sustainable development of the regions and their internal capacities over the past decades has attracted the attention of many Ukrainian scientists. They considered the question of the essence and characteristics of this phenomenon, categorical apparatus, and formed approaches to the assessment of the state etc. Existing scientific researchers provided an opportunity for better understanding and deepening of the issues of processes of development formation, becoming the basis for further research. The purpose of the article is the definition of the potential of local governments in the sustainable development of the region, finding approaches for improving management and rational use of resources to enhance the regional development. Development of regions is the scope of display of results and public nature of local self-government. However, the results which are achieved by regional development and its level of sustainability do not meet the needs of society. The results of ongoing reforms, their economic, environmental and social significance do not correspond to spent resources and efforts of society. Strategies of regions for the transition to sustainable development are not systematic. To search for answers and ways to address the issues of the article attempts to identify common root causes in the organization of local government, the underlying increase its impact in the direction of creating conditions and ensure the flow of sustainable regional development through research and their potential influential factors. It is

  13. Short range part of the NN interaction: Equivalent local potentials from quark exchange kernels

    International Nuclear Information System (INIS)

    Suzuk, Y.; Hecht, K.T.

    1983-01-01

    To focus on the nature of the short range part of the NN interaction, the intrinsically nonlocal interaction among the quark constituents of colorless nucleons is converted to an equivalent local potential using resonating group kernels which can be evaluated in analytic form. The WKB approximation based on the Wigner transform of the nonlocal kernels has been used to construct the equivalent potentials without recourse to the long range part of the NN interaction. The relative importance of the various components of the exchange kernels can be examined: The results indicate the importance of the color magnetic part of the exchange kernel for the repulsive part in the (ST) = (10), (01) channels, in particular since the energy dependence of the effective local potentials seems to be set by this term. Large cancellations of color Coulombic and quark confining contributions, together with the kinetic energy and norm exchange terms, indicate that the exact nature of the equivalent local potential may be sensitive to the details of the parametrization of the underlying quark-quark interaction. The equivalent local potentials show some of the characteristics of the phenomenological short range terms of the Paris potential

  14. Localization and recurrence of a quantum walk in a periodic potential on a line

    International Nuclear Information System (INIS)

    Chou Chung-I; Ho Choon-Lin

    2014-01-01

    We present a numerical study of a model of quantum walk in a periodic potential on a line. We take the simple view that different potentials have different affects on the way in which the coin state of the walker is changed. For simplicity and definiteness, we assume that the walker's coin state is unaffected at sites without the potential, and rotated in an unbiased way according to the Hadamard matrix at sites with the potential. This is the simplest and most natural model of a quantum walk in a periodic potential with two coins. Six generic cases of such quantum walks are studied numerically. It is found that, of the six cases, four cases display significant localization effect where the walker is confined in the neighborhood of the origin for a sufficiently long time. Associated with such a localization effect is the recurrence of the probability of the walker returning to the neighborhood of the origin. (general)

  15. Local mobility in lipid domains of supported bilayers characterized by atomic force microscopy and fluorescence correlation spectroscopy.

    Energy Technology Data Exchange (ETDEWEB)

    Frankel, Daniel J.; Buranda, T. (University of New Mexico, Albuquerque, NM); Burns, Alan Richard

    2005-01-01

    Fluorescence correlation spectroscopy (FCS) is used to examine mobility of labeled probes at specific sites in supported bilayers consisting of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) lipid domains in 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC). Those sites are mapped beforehand with simultaneous atomic force microscopy and submicron confocal fluorescence imaging, allowing characterization of probe partitioning between gel DPPC and disordered liquid DOPC domains with corresponding topography of domain structure. We thus examine the relative partitioning and mobility in gel and disordered liquid phases for headgroup- and tailgroup-labeled GM1 ganglioside probes and for headgroup- and tailgroup-labeled phospholipid probes. For the GM1 probes, large differences in mobility between fluid and gel domains are observed; whereas unexpected mobility is observed in submicron gel domains for the phospholipid probes. We attribute the latter to domain heterogeneities that could be induced by the probe. Furthermore, fits to the FCS data for the phospholipid probes in the DOPC fluid phase require two components (fast and slow). Although proximity to the glass substrate may be a factor, local distortion of the probe by the fluorophore could also be important. Overall, we observe nonideal aspects of phospholipid probe mobility and partitioning that may not be restricted to supported bilayers.

  16. The local temperature and chemical potential inside a mesoscopic device driven out of equilibrium

    International Nuclear Information System (INIS)

    Wang, Pei

    2011-01-01

    In this paper we introduce a method for calculating the local temperature and chemical potential inside a mesoscopic device out of equilibrium. We show how to check the conditions of local thermal equilibrium when the whole system is out of equilibrium. In particular, we study the on-site chemical potentials inside a chain coupled to two reservoirs at a finite voltage bias. We observe in the presence of disorder a large fluctuation in on-site chemical potentials, which can be suppressed by the electron–electron interaction. By taking the average with respect to the configurations of the disorder, we recover the classical picture where the voltage drops monotonically through the resistance wire. We prove the existence of local intensive variables in a mesoscopic device which is in equilibrium or not far from equilibrium

  17. Classical dynamics and localization of resonances in the high-energy region of the hydrogen atom in crossed fields.

    Science.gov (United States)

    Schweiner, Frank; Main, Jörg; Cartarius, Holger; Wunner, Günter

    2015-01-01

    When superimposing the potentials of external fields on the Coulomb potential of the hydrogen atom, a saddle point (called the Stark saddle point) appears. For energies slightly above the saddle point energy, one can find classical orbits that are located in the vicinity of this point. We follow those so-called quasi-Penning orbits to high energies and field strengths, observing structural changes and uncovering their bifurcation behavior. By plotting the stability behavior of those orbits against energy and field strength, the appearance of a stability apex is reported. A cusp bifurcation, located in the vicinity of the apex, will be investigated in detail. In this cusp bifurcation, another orbit of similar shape is found. This orbit becomes completely stable in the observed region of positive energy, i.e., in a region of parameter space, where the Kepler-like orbits located around the nucleus are already unstable. By quantum mechanically exact calculations, we prove the existence of signatures in quantum spectra belonging to those orbits. Husimi distributions are used to compare quantum-Poincaré sections with the extension of the classical torus structure around the orbits. Since periodic orbit theory predicts that each classical periodic orbit contributes an oscillating term to photoabsorption spectra, we finally give an estimation for future experiments, which could verify the existence of the stable orbits.

  18. Experimental benchmark of non-local-thermodynamic-equilibrium plasma atomic physics codes; Validation experimentale des codes de physique atomique des plasmas hors equilibre thermodynamique local

    Energy Technology Data Exchange (ETDEWEB)

    Nagels-Silvert, V

    2004-09-15

    The main purpose of this thesis is to get experimental data for the testing and validation of atomic physics codes dealing with non-local-thermodynamical-equilibrium plasmas. The first part is dedicated to the spectroscopic study of xenon and krypton plasmas that have been produced by a nanosecond laser pulse interacting with a gas jet. A Thomson scattering diagnostic has allowed us to measure independently plasma parameters such as electron temperature, electron density and the average ionisation state. We have obtained time integrated spectra in the range between 5 and 10 angstroms. We have identified about one hundred xenon rays between 8.6 and 9.6 angstroms via the use of the Relac code. We have discovered unknown rays for the krypton between 5.2 and 7.5 angstroms. In a second experiment we have extended the wavelength range to the X UV domain. The Averroes/Transpec code has been tested in the ranges from 9 to 15 angstroms and from 10 to 130 angstroms, the first range has been well reproduced while the second range requires a more complex data analysis. The second part is dedicated to the spectroscopic study of aluminium, selenium and samarium plasmas in femtosecond operating rate. We have designed an interferometry diagnostic in the frequency domain that has allowed us to measure the expanding speed of the target's backside. Via the use of an adequate isothermal model this parameter has led us to know the plasma electron temperature. Spectra and emission times of various rays from the aluminium and selenium plasmas have been computed satisfactorily with the Averroes/Transpec code coupled with Film and Multif hydrodynamical codes. (A.C.)

  19. Experimental benchmark of non-local-thermodynamic-equilibrium plasma atomic physics codes; Validation experimentale des codes de physique atomique des plasmas hors equilibre thermodynamique local

    Energy Technology Data Exchange (ETDEWEB)

    Nagels-Silvert, V

    2004-09-15

    The main purpose of this thesis is to get experimental data for the testing and validation of atomic physics codes dealing with non-local-thermodynamical-equilibrium plasmas. The first part is dedicated to the spectroscopic study of xenon and krypton plasmas that have been produced by a nanosecond laser pulse interacting with a gas jet. A Thomson scattering diagnostic has allowed us to measure independently plasma parameters such as electron temperature, electron density and the average ionisation state. We have obtained time integrated spectra in the range between 5 and 10 angstroms. We have identified about one hundred xenon rays between 8.6 and 9.6 angstroms via the use of the Relac code. We have discovered unknown rays for the krypton between 5.2 and 7.5 angstroms. In a second experiment we have extended the wavelength range to the X UV domain. The Averroes/Transpec code has been tested in the ranges from 9 to 15 angstroms and from 10 to 130 angstroms, the first range has been well reproduced while the second range requires a more complex data analysis. The second part is dedicated to the spectroscopic study of aluminium, selenium and samarium plasmas in femtosecond operating rate. We have designed an interferometry diagnostic in the frequency domain that has allowed us to measure the expanding speed of the target's backside. Via the use of an adequate isothermal model this parameter has led us to know the plasma electron temperature. Spectra and emission times of various rays from the aluminium and selenium plasmas have been computed satisfactorily with the Averroes/Transpec code coupled with Film and Multif hydrodynamical codes. (A.C.)

  20. pH, redox potential and local biofilm potential microenvironments within Geobacter sulfurreducens biofilms and their roles in electron transfer.

    Science.gov (United States)

    Babauta, Jerome T; Nguyen, Hung Duc; Harrington, Timothy D; Renslow, Ryan; Beyenal, Haluk

    2012-10-01

    The limitation of pH inside electrode-respiring biofilms is a well-known concept. However, little is known about how pH and redox potential are affected by increasing current inside biofilms respiring on electrodes. Quantifying the variations in pH and redox potential with increasing current is needed to determine how electron transfer is tied to proton transfer within the biofilm. In this research, we quantified pH and redox potential variations in electrode-respiring Geobacter sulfurreducens biofilms as a function of respiration rates, measured as current. We also characterized pH and redox potential at the counter electrode. We concluded that (1) pH continued to decrease in the biofilm through different growth phases, showing that the pH is not always a limiting factor in a biofilm and (2) decreasing pH and increasing redox potential at the biofilm electrode were associated only with the biofilm, demonstrating that G. sulfurreducens biofilms respire in a unique internal environment. Redox potential inside the biofilm was also compared to the local biofilm potential measured by a graphite microelectrode, where the tip of the microelectrode was allowed to acclimatize inside the biofilm. Copyright © 2012 Wiley Periodicals, Inc.

  1. Time-dependent local potential in a Tomonaga-Luttinger liquid

    Science.gov (United States)

    Kamar, Naushad Ahmad; Giamarchi, Thierry

    2017-12-01

    We study the energy deposition in a one-dimensional interacting quantum system with a pointlike potential modulated in amplitude. The pointlike potential at position x =0 has a constant part and a small oscillation in time with a frequency ω . We use bosonization, renormalization group, and linear response theory to calculate the corresponding energy deposition. It exhibits a power law behavior as a function of the frequency that reflects the Tomonaga-Luttinger liquid (TLL) nature of the system. Depending on the interactions in the system, characterized by the TLL parameter K of the system, a crossover between weak and strong coupling for the backscattering due to the potential is possible. We compute the frequency scale ω*, at which such crossover exists. We find that the energy deposition due to the backscattering shows different exponents for K >1 and K <1 . We discuss possible experimental consequences, in the context of cold atomic gases, of our theoretical results.

  2. QED effects in high-Z atoms; three-body potentials

    International Nuclear Information System (INIS)

    Zygelman, B.

    1983-01-01

    Electromagnetic three-body potentials were first studied by Primakoff and Holstein. Later, Chamugan and Schweber rederived these potentials and pointed out that they might be important in highly relativistic systems, however, their formulation was basically nonrelativistic. Mittleman, in a series of papers, constructed configuration space equations that included three-body potentials. His derivation started from first principles i.e. QED, and the resulting three-body potentials are more general than the Primakoff-Holstein potentials. In this thesis the contribution to the binding energy of a simple high-Z ion from the three-body potentials is calculated. In addition, the nature and structure of these potentials in greater detail are studied. Some ambiguities that arise when the transition from Fock to configuration space is made are studied in detail

  3. Microscopic local optical potentials and the nucleon–nucleus scattering at 65 MeV

    International Nuclear Information System (INIS)

    Haider, W.; Sharma, Manjari

    2010-01-01

    Microscopic local optical potentials from two sources were calculated by folding the numerical g-matrices over point proton and neutron RMF densities of target nuclei. The hard-core Hamada–Johnston and the soft-core Urbana v-14 local inter-nucleon potentials have been used to generate numerical g-matrices by solving Bethe–Goldstone integral equation. The calculated potentials have been used to analyze successfully both the proton and neutron differential elastic scattering and polarization data at 65 MeV over a wide mass region of targets: 12 C– 208 Pb. Comparison of the present results with a phenomenological optical model analyzes is also presented. Mass number dependence of the mean square radii of the two microscopic potentials are in close agreement with each other as well as with empirical results. (author)

  4. TMS-induced cortical potentiation during wakefulness locally increases slow wave activity during sleep.

    Directory of Open Access Journals (Sweden)

    Reto Huber

    2007-03-01

    Full Text Available Sleep slow wave activity (SWA is thought to reflect sleep need, increasing in proportion to the length of prior wakefulness and decreasing during sleep. However, the process responsible for SWA regulation is not known. We showed recently that SWA increases locally after a learning task involving a circumscribed brain region, suggesting that SWA may reflect plastic changes triggered by learning.To test this hypothesis directly, we used transcranial magnetic stimulation (TMS in conjunction with high-density EEG in humans. We show that 5-Hz TMS applied to motor cortex induces a localized potentiation of TMS-evoked cortical EEG responses. We then show that, in the sleep episode following 5-Hz TMS, SWA increases markedly (+39.1+/-17.4%, p<0.01, n = 10. Electrode coregistration with magnetic resonance images localized the increase in SWA to the same premotor site as the maximum TMS-induced potentiation during wakefulness. Moreover, the magnitude of potentiation during wakefulness predicts the local increase in SWA during sleep.These results provide direct evidence for a link between plastic changes and the local regulation of sleep need.

  5. Local durian (Durio zibethinus murr.) exploration for potentially superior tree as parents in Ngrambe District, Ngawi

    Science.gov (United States)

    Yuniastuti, E.; Anggita, A.; Nandariyah; Sukaya

    2018-03-01

    The characteristics durian based on specific area gives a wide diversity of phenotype. This research objective was to build an inventory of the local durian of Ngrambe as well as to obtain potentially superior local durian as prospective parent trees. The research was conducted in Ngrambe sub-district, on October 2015 until April 2016 using the explorative descriptive method. The determination of sample point used the non-probability method of snowball sampling type. Primary data include the morphology of plant characters, trunks, leaves, flower, fruits and seeds and their superiority. The data of the research were analyzed using SIMQUAL (Similarity for Qualitative) function based on the DICE coefficient on NTSYS v.2.02. The data cluster and dendrogram analyses were determined by Unweighted Pair-Group Arithmetic Average (UPGMA) method. The result of DICE coefficient analyses of 58 local durian accession based on the phenotypic character of vegetative organs ranged from 0.84-1.0. The phenotypic character of the vegetative and generative organ from 3 local durian accession superior potential ranged from 0.7 to 0.8. In conclusion, the accession of local durian which were Miyem and Rusmiyati have advantage and potential as prospective parent trees.

  6. Evaluation of the Stillinger-Weber classical interaction potential for tetragonal semiconductors in nonideal atomic configurations

    International Nuclear Information System (INIS)

    Dodson, B.W.

    1986-01-01

    A classical potential incorporating two- and three-body interaction terms has recently been introduced by Stillinger and Weber (SW) for simulation of the liquefaction transition of silicon. The equilibrium mechanical properties of this potential are determined and found to agree well with experimental values. The potential also seems to be adequate for problems involving computation of defect energies, such as the stability of strained-layer superlattice interfaces. However, inadequate treatment of configurations with low coordination number makes modeling of the epitaxial growth of (111) silicon impossible. Simple modifications of the SW potential form do allow for (111) epitaxial growth, but the earliest stages of growth then become unphysical

  7. Current organic waste recycling and the potential for local recycling through urban agriculture in Metro Manila.

    Science.gov (United States)

    Hara, Yuji; Furutani, Takashi; Murakami, Akinobu; Palijon, Armando M; Yokohari, Makoto

    2011-11-01

    Using the solid waste management programmes of three barangays (the smallest unit of local government in the Philippines) in Quezon City, Metro Manila, as a case study, this research aimed to further the development of efficient organic waste recycling systems through the promotion of urban agricultural activities on green and vacant spaces. First, the quantity of organic waste and compost produced through ongoing barangay projects was measured. The amount of compost that could potentially be utilized on farmland and vacant land within the barangays was then identified to determine the possibility of a local recycling system. The results indicate that, at present, securing buyers for compost is difficult and, therefore, most compost is distributed to large neighbouring farm villages. However, the present analysis of potential compost use within the barangay demonstrates that a more local compost recycling system is indeed feasible.

  8. Atomic layer deposition of cerium oxide for potential use in diesel soot combustion

    Energy Technology Data Exchange (ETDEWEB)

    Ivanova, Tatiana V., E-mail: tatiana.ivanova@lut.fi, E-mail: ivanova.tatyana.v@gmail.com; Toivonen, Jenni; Maydannik, Philipp S.; Kääriäinen, Tommi; Sillanpää, Mika [ASTRaL Team, Laboratory of Green Chemistry, School of Engineering Science, Lappeenranta University of Technology, Sammonkatu 12, FI-50130 Mikkeli (Finland); Homola, Tomáš; Cameron, David C. [R& D Centre for Low-Cost Plasma and Nanotechnology Surface Modification, Masaryk University, Kotlářská 267/2, 611 37 Brno (Czech Republic)

    2016-05-15

    The particulate soot emission from diesel motors has a severe impact on the environment and people's health. The use of catalytic convertors is one of the ways to minimize the emission and decrease the hazard level. In this paper, the activity of cerium oxide for catalytic combustion of diesel soot was studied. Thin films of cerium dioxide were synthesized by atomic layer deposition using tetrakis(2,2,6,6-tetramethyl-3,5-heptanedionato)cerium [Ce(thd){sub 4}] and ozone as precursors. The characteristics of the films were studied as a function of deposition conditions within the reaction temperature range of 180–350 °C. Thickness, crystallinity, elemental composition, and morphology of the CeO{sub 2} films deposited on Si (100) were characterized by ellipsometry, x-ray diffraction, x-ray photoelectron spectroscopy, atomic force microscopy, and field emission scanning electron microscopy, respectively. The growth rate of CeO{sub 2} was observed to be 0.30 Å/cycle at temperatures up to 250 °C with a slight increase to 0.37 Å/cycle at 300 °C. The effect of CeO{sub 2} films grown on stainless steel foil supports on soot combustion was measured with annealing tests. Based on the analysis of these, in catalytic applications, CeO{sub 2} has been shown to be effective in lowering the soot combustion temperature from 600 °C for the uncoated substrates to 370 °C for the CeO{sub 2} coated ones. It was found that the higher deposition temperatures had a positive effect on the catalyst performance.

  9. a comparative study of a local plant extract as a possible potential ...

    African Journals Online (AJOL)

    BARTH EKWUEME

    www.globaljournalseries.com, Email: info@globaljournalseries.com. A COMPARATIVE STUDY OF A LOCAL PLANT EXTRACT AS A. POSSIBLE POTENTIAL MEDICATED AGENT IN THE SOAP. INDUSTRY. INNOCENT O. OBOH AND EMMANUEL O. ALUYOR. (Received 23 July 2010; Revision Accepted 30 August 2010).

  10. Antioxidant potentials of local fruits and foreign wines sold in Ile-Ife ...

    African Journals Online (AJOL)

    Some locally consumed fruits, sugarcane and wines sold in Ile-Ife, Nigeria, were investigated for their phenol content and antioxidant potential of the methanolic extracts with a view of exploring the healthpromoting effect of the fruits and wines. The total phenolic content in each fruit and wines was determined ...

  11. Unmasking of an early laser evoked potential by a point localization task

    DEFF Research Database (Denmark)

    Valeriani, M.; Restuccia, D.; Le Pera, D.

    2000-01-01

    Objectives: The investigation of the CO2 laser evoked potential (LEP) modifications following a point localization task. Methods: LEPs were recorded from 10 healthy subjects in two different conditions. (1) Task condition: laser stimuli were shifted among 3 different locations on the right hand d...

  12. Maximising the local development potential of Nature Tourism accommodation establishments in South Africa

    Directory of Open Access Journals (Sweden)

    Jayne M Rogerson

    2014-01-01

    Full Text Available Within extant scholarship on tourism and local development one knowledge gap concerns the role of the accommodation sector as a base for tourism-led local development in rural areas and small towns. The focus is upon nature tourism accommodation establishments which cluster mainly in geographically marginal areas in South Africa where poverty levels are high and the imperative exists for new drivers of economic and social development. A national audit of nature tourism accommodation establishments confirms their potential critical relevance for local development planning in many parts of the country. Nevertheless, existing evidence points to limitations in local linkages through the food supply chain. A critical review is given of several constraints which impact upon tourism-agriculture linkages with policy conclusions for strengthening such linkages.

  13. Quantum Solitons and Localized Modes in a One-Dimensional Lattice Chain with Nonlinear Substrate Potential

    International Nuclear Information System (INIS)

    Li Dejun; Mi Xianwu; Deng Ke; Tang Yi

    2006-01-01

    In the classical lattice theory, solitons and localized modes can exist in many one-dimensional nonlinear lattice chains, however, in the quantum lattice theory, whether quantum solitons and localized modes can exist or not in the one-dimensional lattice chains is an interesting problem. By using the number state method and the Hartree approximation combined with the method of multiple scales, we investigate quantum solitons and localized modes in a one-dimensional lattice chain with the nonlinear substrate potential. It is shown that quantum solitons do exist in this nonlinear lattice chain, and at the boundary of the phonon Brillouin zone, quantum solitons become quantum localized modes, phonons are pinned to the lattice of the vicinity at the central position j = j 0 .

  14. Characterization of high-energy photoionization in terms of the singularities of the atomic potential. I. Photoionization of the ground state of a two-electron atom

    International Nuclear Information System (INIS)

    Suric, T.; Drukarev, E.G.; Pratt, R.H.

    2003-01-01

    We describe single and double photoionization of two-electron atoms by photoabsorption at high incident photon energies ω (but still ω 2 ) using a unified approach based on asymptotic Fourier transform (AFT) theory modified by Coulombic interactions. Within this approach the matrix elements for photoabsorption processes at high energies can be understood in terms of the singularities of the many-body Coulomb potential. These singularities (e-e and e-N) result in the singularities of the wave functions and the singularities of the e-γ interaction, which determine the asymptotic behavior of the matrix element. Within our unified approach we explain the dominant contributions, including both the dominant contributions to the total cross section for single ionization and for ionization with excitation, and the dominant contributions to the double ionization spectrum, as a Fourier transform asymptotic in a single large momentum (dependent on the process and the region of the spectrum). These dominant contributions are connected, through AFT, with either the e-N singularity or the e-e singularity. The AFT results are modified by Coulombic interactions. We include these modifications, for the cases of single ionization and of double ionization in the shake-off region at high energies, and extract a slowly convergent factor (Stobbe factor). In this way we obtain rapid convergence of the cross sections to their high-energy behaviors. This also allows us to discuss the convergence of ratios of cross sections

  15. Bio-mimicked atomic-layer-deposited iron oxide-based memristor with synaptic potentiation and depression functions

    Science.gov (United States)

    Wan, Xiang; Gao, Fei; Lian, Xiaojuan; Ji, Xincun; Hu, Ertao; He, Lin; Tong, Yi; Guo, Yufeng

    2018-06-01

    In this study, an iron oxide (FeO x )-based memristor was investigated for the realization of artificial synapses. An FeO x resistive switching layer was prepared by self-limiting atomic layer deposition (ALD). The movement of oxygen vacancies enabled the device to have history-dependent synaptic functions, which was further demonstrated by device modeling and simulation. Analog synaptic potentiation/depression in conductance was emulated by applying consecutive voltage pulses in the simulation. Our results suggest that the ALD FeO x -based memristor can be used as the basic building block for neural networks, neuromorphic systems, and brain-inspired computers.

  16. Field-aligned plasma-potential structure formed by local electron cyclotron resonance

    International Nuclear Information System (INIS)

    Hatakeyama, Rikizo; Kaneko, Toshiro; Sato, Noriyoshi

    2001-01-01

    The significance of basic experiments on field-aligned plasma-potential structure formed by local electron cyclotron resonance (ECR) is claimed based on the historical development of the investigation on electric double layer and electrostatic potential confinement of open-ended fusion-oriented plasmas. In the presence of a single ECR point in simple mirror-type configurations of magnetic field, a potential dip (thermal barrier) appears around this point, being followed by a subsequent potential hump (plug potential) along a collisionless plasma flow. The observed phenomenon gives a clear-cut physics to the formation of field-aligned plug potential with thermal barrier, which is closely related to the double layer formation triggered by a negative dip. (author)

  17. Intermolecular interaction potentials of the methane dimer from the local density approximation

    International Nuclear Information System (INIS)

    Chen Xiangrong; Bai Yulin; Zhu Jun; Yang Xiangdong

    2004-01-01

    The intermolecular interaction potentials of methane (CH 4 ) dimer are calculated within the density functional theory in the local density approximation (LDA). It is found that the calculated potentials have minima when the intermolecular distance of CH 4 dimer is about 7.0 a.u., which is in good agreement with the experiment. The depth of the potential is 0.017 eV. The results obtained by our LDA calculations seem to agree well with those obtained by MP2, MP3, and CCSD from the Moeller-Plesset and coupled cluster methods by Tsuzuki et al. and with the experimental data

  18. DESTINATION MARKETING STRATEGY IN BALI THROUGH OPTIMIZING THE POTENTIAL OF LOCAL PRODUCTS

    Directory of Open Access Journals (Sweden)

    I Gusti Ayu Oka Suryawardani

    2014-03-01

    Full Text Available This study was designed to study destination marketing strategy in Bali through optimizing the potential of local products. Seventy nine of hotel managers were interviewed based on cluster sampling method to gain their point of view. The results show that destination must build their images around unique attributes that provide them sustainable competitive advantage including its attraction which should be designed to meet the needs of the target market and should be served by local products. The results also show that hotel managers thought that foreign tourists always preferred imported products, meanwhile previous statistical results indicate that foreign tourists significantly look for local products. There is a need to encourage hotel managers to change their perception and attitude about local and imported products. In fact, hoteliers expressed willingness to use local products as long as these meet the quality standard. As tourism involves four types of activities, namely something to see, something to do, something to buy, something to learn, destination product development could be focused in the above activities through offering foreign tourist, such as to stay in hotels, homestays or villas owned by Balinese; to eat in restaurants owned by Balinese by choosing the authentic local foods that are using local meat, seafood and vegetables, exotic local fruits and beverages; and to buy products that are produced by the Balinese. By promoting vacation on the real Balinese atmosphere such as stay in accommodations owned by the Balinese supported by the authenticity of local Balinese foods, fruits and beverages, these will strengthen the local economy, so the benefit of tourism development can be more beneficial to the local Balinese. The results suggests that destination management related to improvement of service and hospitality are really important through improvement of human resource by giving training to their employees, educate

  19. Correlation of Dirac potentials and atomic inversion in cavity quantum electrodynamics

    International Nuclear Information System (INIS)

    Trisetyarso, Agung

    2010-01-01

    Controlling the time evolution of the population of two states in cavity quantum electrodynamics is necessary by tuning the modified Rabi frequency in which the extra classical effect of electromagnetic field is taken into account. The theoretical explanation underlying the perturbation of potential on spatial regime of bloch sphere is by the use of Bagrov-Baldiotti-Gitman-Shamshutdinova-Darboux transformations [Bagrov et al., 'Darboux transformation for two-level system', Ann. Phys. 14, 390 (2005)] on the electromagnetic field potential in one-dimensional stationary Dirac model in which the Pauli matrices are the central parameters for controlling the collapse and revival of the Rabi oscillations. It is shown that by choosing σ 1 in the transformation generates the parabolic potential causing the total collapse of oscillations, while (σ 2 ,σ 3 ) yield the harmonic oscillator potentials ensuring the coherence of qubits.

  20. Enhancing tube hydroformability by reducing the local strain gradient at potential necking sites

    International Nuclear Information System (INIS)

    Shin, S. G. R.; Joo, B. D.; Moon, Y. H.; Tyne, C. J. Van

    2014-01-01

    Bursting in tube hydroforming is preceded by localized deformation, which is often called necking. The retardation of the initiation of necking is a means to enhance hydroformability. Since high strain gradients occur at necking sites, a decrease in local strain gradients is an effective way to retard the initiation of necking. In the current study, the expansion at potential necking sites was intentionally restricted in order to reduce the strain gradient at potential necking sites. From the strain distribution obtained from FEM, it is possible to determine strain concentrated zones, which are the potential necking sites. Prior to the hydroforming of a trailing arm, lead patch is attached to the tube where the strain concentration would occur. Due to the incompressibility of lead, the tube expansion is locally restricted, and the resultant strain extends to adjacent regions of the tube during hydroforming. After the first stage of hydroforming, the lead is removed from the tube, and the hydroforming continues to obtain the targeted shape without the local restriction. This method was successfully used to fabricate a complex shaped automotive trailing arm that had previously failed during traditional hydroforming processing.

  1. Repassivation potential for localized corrosion of Alloys 625 and C22 in simulated repository environments

    International Nuclear Information System (INIS)

    Cragnolino, G.A.; Dunn, D.S.; Sridhar, N.

    1998-01-01

    Two corrosion resistant nickel-based alloys, 625 and C22, have been selected by the US Department of Energy as candidate materials for the inner container of high-level radioactive waste packages. The susceptibility of these materials to localized corrosion was evaluated by measuring the repassivation potential as a function of solution chloride concentration and temperature using cyclic potentiodynamic polarization and lead-in-pencil potential step test methods. At intermediate Cl- concentrations, e.g., 0.028--0.4 M, the repassivation potential of alloy 625 is greater than that for alloy 825 and is dependent on the Cl- concentration. However, at higher concentrations, the repassivation potential is slightly less than that for alloy 825 and is weakly dependent on Cl- concentration. The repassivation potentials for alloy C-22 under all test conditions are considerably higher than those of either alloy 625 or 825 and are in the range where oxygen evolution is expected to occur

  2. POTENTIAL DEFICIENCIES IN EDUCATION, INSTRUMENTATION, AND WARNINGS FOR LOCALLY GENERATED TSUNAMIS

    Directory of Open Access Journals (Sweden)

    Daniel A. Walker

    2010-01-01

    Full Text Available A review of historical data for Hawaii reveals that significant tsunamis have been reported for only four of twenty-six potentially tsunamigenic earthquakes from 1868 through 2009 with magnitudes of 6.0 or greater. During the same time period, three significant tsunamis have been reported for substantially smaller earthquakes. This historical perspective, the fact that the last significant local tsunami occurred in 1975, and an understandable preoccupation with tsunamis generated around the margins of the Pacific, all combine to suggest apparent deficiencies in: (1 personal awareness of what to do in the event of a possible local tsunami; (2 the distribution of instrumentation capable of providing rapid confirmation that a local tsunami has been generated; and (3 the subsequent issuance of timely warnings for local tsunamis. With these deficiencies, far more lives may be lost in Hawaii due to local tsunamis than will result from tsunamis that have originated along the margins of the Pacific. Similar deficiencies may exist in other areas of the world threatened by local tsunamis.

  3. Probing potential Li-ion battery electrolyte through first principles simulation of atomic clusters

    Science.gov (United States)

    Kushwaha, Anoop Kumar; Sahoo, Mihir Ranjan; Nayak, Saroj

    2018-04-01

    Li-ion battery has wide area of application starting from low power consumer electronics to high power electric vehicles. However, their large scale application in electric vehicles requires further improvement due to their low specific power density which is an essential parameter and is closely related to the working potential windows of the battery system. Several studies have found that these parameters can be taken care of by considering different cathode/anode materials and electrolytes. Recently, a unique approach has been reported on the basis of cluster size in which the use of Li3 cluster has been suggested as a potential component of the battery electrode material. The cluster based approach significantly enhances the working electrode potential up to 0.6V in the acetonitrile solvent. In the present work, using ab-initio quantum chemical calculation and the dielectric continuum model, we have investigated various dielectric solvent medium for the suitable electrolyte for the potential component Li3 cluster. This study suggests that high dielectric electrolytic solvent (ethylene carbonate and propylene carbonate) could be better for lithium cluster due to improvement in the total electrode potential in comparison to the other dielectric solvent.

  4. An ab initio study on four low-lying electronic potential energy curves for atomic cesium and rare gas pairs

    International Nuclear Information System (INIS)

    Kobayashi, Takanori; Yuki, Kenta; Matsuoka, Leo

    2016-01-01

    Using multireference configuration interaction (MRCI) calculations with single and double excitation levels, Davidson correction, and a spin-orbit (SO) effective core potential, we have developed a series of four low-lying electronic potential energy curves (PECs) for the pairs formed between a cesium atom (Cs) and a rare gas (Rg = He, Ne, Ar, Kr, and Xe). The results obtained at the MRCI level were compared with those generated at the SOCI level, which were recently reported by Blank et al. The shapes of the PECs were essentially the same when the same basis set was used. Based on this agreement, more precise PECs for Cs-Rg pairs were calculated using a larger basis set for Rg. (author)

  5. Inclusion of pH and potential in atomic-scale simulations of the electrochemical interface

    DEFF Research Database (Denmark)

    Björketun, Mårten; Rossmeisl, Jan; Chan, Karen

    2013-01-01

    interest in the development of efficient electrocatalysts for alkaline environments [2]. Consideration of pH is thus a crucial challenge in ab initio simulations. Here we present a generalization of the computational hydrogen electrode to explicitly capture the respective pH and potential effects...... on the interface structure and its corresponding free energy. Using simple thermodynamic arguments, the method determines ground state interface structures as a function of pH and potential. As an example, we apply the method to a set of Pt(111)| water structures and determine the corresponding Pourbaix diagram...

  6. Electron structure of molecules with very heavy atoms using effective core potentials

    International Nuclear Information System (INIS)

    Pitzer, K.S.

    1982-01-01

    Topics covered include effective potential, Hamiltonian for valence-electron motion, molecular calculations, spin-spin coupling, L-S coupling, numerical results of molecular calculations, and results of configuration-interaction Slater-orbital calculations in L-S coupling

  7. the effect of the shape of atomic potential on the diffraction pattern of ...

    African Journals Online (AJOL)

    mansoor

    potential applications(Lifshitz, 2003). Ferralis et al. (2004) investigatethe diffraction from One- and two dimensional quasicrystalline gratings” using two different approaches (laser diffraction and calculated diffraction method using. Fibonacci series). The work suggested that, laser diffraction allows an inductive approach for.

  8. The potential of mobile phones for increasing public participation in local government in South Africa

    Directory of Open Access Journals (Sweden)

    Hannah Thinyane

    2015-12-01

    Full Text Available This paper presents a critical discussion on the current use of technology and participation in local government. It discusses the rise in popularity of mobile devices, and how they have been used in ICT for development. The paper describes the results of a baseline study undertaken in a city within Makana Municipality in the Eastern Cape of South Africa, to empirically investigate how residents are currently using mobile phones and participating with local government around the area of service delivery. The findings illustrate the current state of mobile phone usage and capabilities, and the potential for using the mobile platform to increase participation in local government in South Africa. The paper also can be used to inform and guide project stakeholders on how best to implement m-participation strategies.

  9. Regional hyperthermia combined with radiotherapy for locally advanced non-small cell lung cancers. A multi-institutional prospective randomized trial of the International Atomic Energy Agency

    International Nuclear Information System (INIS)

    Mitsumori, Michihide; Hiraoka, Masahiro; Zeng Zhifan; Oliynychenko, P.; Park, Jeong-Ho; Choi, Ihl-Bohng; Tatsuzaki, Hideo; Tanaka, Yoshiaki

    2007-01-01

    An International Atomic Energy Agency (IAEA)-sponsored, multi-institutional prospective randomized trial was conducted to clarify whether the combination of hyperthermia and radiotherapy improves the local response rate of locally advanced non-small cell lung cancer (NSCLC) compared with that obtained by radiotherapy alone. Between October 1998 and April 2002, 80 patients with locally advanced NSCLC were randomized to receive either standard radiation therapy alone (RT) or radiation therapy combined with hyperthermia (RT+HT). The primary endpoint was the local response rate. The secondary endpoints were local progression-free survival and overall survival. The median follow-up period was 204 days for all patients and 450 days for surviving patients. There were no significant differences between the two arms with regard to local response rate (P=0.49) or overall survival rate (P=0.868). However, local progression-free survival was significantly better in the RT+HT arm (P=0.036). Toxicity was generally mild and no grade 3 late toxicity was observed in either arm. Although improvement of local progression-free survival was observed in the RT+HT arm, this prospective randomized study failed to show any substantial benefit from the addition of hyperthermia to radiotherapy in the treatment of locally advanced NSCLC. (author)

  10. Effect of water on the local electric potential of simulated ionic micelles

    Energy Technology Data Exchange (ETDEWEB)

    Brodskaya, Elena N.; Vanin, Alexander A., E-mail: alexvanin@yandex.ru [Institute of Chemistry, St. Petersburg State University, Universitetskiy pr. 26, Petrodvoretz, St. Petersburg 198504 (Russian Federation)

    2015-07-28

    Ionic micelles in an aqueous solution containing single-charged counter-ions have been simulated by molecular dynamics. For both cationic and anionic micelles, it has been demonstrated that explicit description of solvent has strong effect on the micelle’s electric field. The sign of the local charge alters in the immediate vicinity of the micellar crown and the electric potential varies nonmonotonically. Two micelle models have been examined: the hybrid model with a rigid hydrocarbon core and the atomistic model. For three molecular models of water (Simple Point Charge model (SPC), Transferable Intermolecular Potential 5- Points (TIP5P) and two-centered S2), the results have been compared with those for the continuum solvent model. The orientational ordering of solvent molecules has strong effect on the local electric field surprisingly far from the micelle surface.

  11. Science learning based on local potential: Overview of the nature of science (NoS) achieved

    Science.gov (United States)

    Wilujeng, Insih; Zuhdan Kun, P.; Suryadarma, IGP.

    2017-08-01

    The research concerned here examined the effectiveness of science learning conducted with local potential as basis from the point of a review of the NoS (nature of science) achieved. It used the non equivalent control group design and took place in the regions of Magelang and Pati, Province of Central Java, and the regions of Bantul and Sleman, Province of the Special Region of Yogyakarta. The research population consisted of students of the first and second grades at each junior high school chosen with research subjects sampled by means of cluster sampling. The instruments used included: a) an observation sheet, b) a written test, and c) a questionnaire. The learning and research instruments had been declared valid and reliable according to previous developmental research. In conclusion, the science learning based on local potential was effective in terms of all the NoS aspects.

  12. Definition of current density in the presence of a non-local potential.

    Science.gov (United States)

    Li, Changsheng; Wan, Langhui; Wei, Yadong; Wang, Jian

    2008-04-16

    In the presence of a non-local potential arising from electron-electron interaction, the conventional definition of current density J(c) = (e/2m)([(p-eA)ψ](*)ψ-ψ(*)[(p-eA)ψ]) cannot satisfy the condition of current conservation, i.e., [Formula: see text] in the steady state. In order to solve this problem, we give a new definition of current density including the contribution due to the non-local potential. We show that the current calculated based on the new definition of current density conserves the current and is the same as that obtained from the Landauer-Büttiker formula. Examples are given to demonstrate our results.

  13. Definition of current density in the presence of a non-local potential

    International Nuclear Information System (INIS)

    Li Changsheng; Wan Langhui; Wei Yadong; Wang Jian

    2008-01-01

    In the presence of a non-local potential arising from electron-electron interaction, the conventional definition of current density J c = (e/2m)([(p-eA)ψ]*ψ-ψ*[(p-eA)ψ]) cannot satisfy the condition of current conservation, i.e., ∇ . J c ≠ 0 in the steady state. In order to solve this problem, we give a new definition of current density including the contribution due to the non-local potential. We show that the current calculated based on the new definition of current density conserves the current and is the same as that obtained from the Landauer-Buettiker formula. Examples are given to demonstrate our results

  14. Temperature dependent evolution of the electronic and local atomic structure in the cubic colossal magnetoresistive manganite La1-xSrxMnO3

    International Nuclear Information System (INIS)

    Arenholz, Elke; Mannella, N.; Booth, C.H.; Rosenhahn, A.; Sell, B.C.; Nambu, A.; Marchesini, S.; Mun, B. S.; Yang, S.-H.; Watanabe, M.; Ibrahim, K.; Arenholz, E.; Young, A.; Guo, J.; Tomioka, Y.; Fadley, C.S.

    2007-01-01

    We have studied the temperature-dependent evolution of the electronic and local atomic structure in the cubic colossal magnetoresistive manganite La 1-x Sr x MnO 3 (x= 0.3-0.4) with core and valence level photoemission (PE), x-ray absorption spectroscopy (XAS), x-ray emission spectroscopy (XES), resonant inelastic x-ray scattering (RIXS), extended x-ray absorption fine structure (EXAFS) spectroscopy and magnetometry. As the temperature is varied across the Curie temperature T c , our PE experiments reveal a dramatic change of the electronic structure involving an increase in the Mn spin moment from ∼ 3 (micro)B to ∼ 4 (micro)B, and a modification of the local chemical environment of the other constituent atoms indicative of electron localization on the Mn atom. These effects are reversible and exhibit a slow-timescale ∼200 K-wide hysteresis centered at T c . Based upon the probing depths accessed in our PE measurements, these effects seem to survive for at least 35-50 (angstrom) inward from the surface, while other consistent signatures for this modification of the electronic structure are revealed by more bulk sensitive spectroscopies like XAS and XES/RIXS. We interpret these effects as spectroscopic fingerprints for polaron formation, consistent with the presence of local Jahn-Teller distortions of the MnO 6 octahedra around the Mn atom, as revealed by the EXAFS data. Magnetic susceptibility measurements in addition show typical signatures of ferro-magnetic clusters formation well above the Curie temperature

  15. Application of local singularity in prospecting potential oil/gas Targets

    Directory of Open Access Journals (Sweden)

    Zhengyu Bao

    2007-06-01

    Full Text Available Together with generalized self-similarity and the fractal spectrum, local singularity analysis has been introduced as one part of the new 3S principle and technique for mineral resource assessment based on multifractal modeling, which has been demonstrated to be useful for anomaly delineation. Local singularity is used in this paper to characterize the property of multifractal distribution patterns of geochemical indexes to delineate potential areas for oil/gas exploration using the advanced GeoDAS GIS technology. Geochemical data of four oil/gas indexes, consisting of acid-extracted methane (SC1, ethane (SC2, propane (SC3, and secondary carbonate (ΔC, from 9637 soil samples amassed within a large area of 11.2×104 km2 in the Songpan-Aba district, Sichuan Province, southwestern China, were analyzed. By eliminating the interference of geochemical oil/gas data with the method of media-modification and Kriging, the prospecting area defined by the local singularity model is better identified and the results show that the subareas with higher singularity exponents for the four oil/gas indexes are potential targets for oil/gas exploration. These areas in the shape of rings or half-rings are spatially associated with the location of the known producing drilling well in this area. The spatial relationship between the anomalies delineated by oil/gas geochemical data and distribution patterns of local singularity exponents is confirmed by using the stable isotope of δ13C.

  16. Assessment of managed aquifer recharge potential using ensembles of local models.

    Science.gov (United States)

    Smith, Anthony J; Pollock, Daniel W

    2012-01-01

    A simple quantitative approach for assessing the artificial recharge potential of large regions using spatial ensembles of local models is proposed. The method extends existing qualitative approaches and enables rapid assessments within a programmable environment. Spatial discretization of a water resource region into continuous local domains allows simple local models to be applied independently in each domain using lumped parameters. The ensemble results can be analyzed directly or combined with other quantitative and thematic information and visualized as regional suitability maps. A case study considers the hydraulic potential for surface infiltration across a large water resource region using a published analytic model for basin recharge. The model solution was implemented within a geographic information system and evaluated independently in >21,000 local domains using lumped parameters derived from existing regional datasets. Computer execution times to run the whole ensemble and process the results were in the order of a few minutes. Relevant aspects of the case study results and general conclusions concerning the utility and limitations of the method are discussed. © 2011, CSIRO. Ground Water © 2011, National Ground Water Association.

  17. Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface

    Directory of Open Access Journals (Sweden)

    Ashraf Khademzadeh

    2014-01-01

    Full Text Available The mechanism of S+O4 (D2h reaction has been investigated at the B3LYP/6-311+G(3df and CCSD levels on the singlet potential energy surface. One stable complex has been found for the S+O4 (D2h reaction, IN1, on the singlet potential energy surface. For the title reaction, we obtained four kinds of products at the B3LYP level, which have enough thermodynamic stability. The results reveal that the product P3 is spontaneous and exothermic with −188.042 and −179.147 kcal/mol in Gibbs free energy and enthalpy of reaction, respectively. Because P1 adduct is produced after passing two low energy level transition states, kinetically, it is the most favorable adduct in the 1S+1O4 (D2h atmospheric reactions.

  18. Approximation of the Thomas-Fermi-Dirac potential for neutral atoms

    International Nuclear Information System (INIS)

    Jablonski, A.

    1992-01-01

    The frequently used analytical expression of Bonham and Strand approximating the Thomas-Fermi-Dirac (TFD) potential is closely analyzed. This expression does not satisfy the boundary conditions of the TFD differential equation, in particular, does not comprise the finite radius of the TFD potential. A modification of the analytical expression is proposed to adjust it to the boundary conditions. A new fit is made on the basis of the variational formulation of the TFD problem. An attempt is also made in the present work to develop a new numerical procedure providing very accurate solutions of this problem. Such solutions form a reference to check the quality of analytical approximations. Exemplary calculations of the elastic scattering cross sections are made for different expressions approximating the TFD potential to visualize the influence of the inaccuracies of the fit. It seems that the elastic scattering calculations should be based on extensive tables with the accurate values of the TFD screening function rather than on fitted analytical expressions. (orig.)

  19. Comprehensive simulation study on local and global development of auroral arcs and field-aligned potentials

    International Nuclear Information System (INIS)

    Watanabe, Tomohiko; Oya, Hiroshi; Watanabe, Kunihiko; Sato, Tetsuya.

    1992-10-01

    Extensive three-dimensional computer simulations of the magnetosphere-ionosphere (M-I) coupling are performed to study self-excitation of auroral arcs with special emphasis on 1) nonlinear evolution of the feedback instability in the M-I coupling system, 2) controlling mechanisms of the auroral arc structure, 3) formation of a field-aligned electric potential structure in association with the development of the feedback instability, and 4) effects of the parallel potential generation on auroral arc development. It is reconfirmed that the feedback instability produces a longitudinally elongated, latitudinally striated structure where the upward field-aligned current and the ionospheric density are locally enhanced. The following important new features are revealed. 1) The global distribution of the striation structure is primarily governed by the magnetospheric convection pattern and the ionospheric density distribution. 2) There appears a significant dawn-dusk asymmetry in the auroral arc formation, even though the apparent geometrical relationship is symmetric. 3) The recombination effect plays a significant role in the global, as well as local, development of the auroral arc structure. The nonlinearity of recombination, in conjunction with the closure of an arc-associated local field-aligned current system, acts to destroy an old arc and creates a new arc in a different but adjacent position. 4) A V-shaped field aligned potential structure is created in association with an auroral arc. Rapid increase in the electron density and the local upward field-aligned current of an arc arises as a result of enhanced ionization by precipitating electrons accelerated by the parallel potential. 5) A drastic oscillatory behavior of appearance and disappearance of auroral arcs is obtained when the ionization effect is strong. The period is primarily given by the Alfven bounce time. (J.P.N.)

  20. Integral Hellmann--Feynman analysis of nonisoelectronic processes and the determination of local ionization potentials

    International Nuclear Information System (INIS)

    Simons, G.

    1975-01-01

    The integral Hellmann--Feynmann theorem is extended to apply to nonisoelectronic processes. A local ionization potential formula is proposed, and test calculations on three different approximate helium wavefunctions are reported which suggest that it may be numerically superior to the standard difference of expectation values. Arguments for the physical utility of the new concept are presented, and an integral Hellmann--Feynman analysis of transition energies is begun

  1. A Potential Reduction Method for Canonical Duality, with an Application to the Sensor Network Localization Problem

    OpenAIRE

    Latorre, Vittorio

    2014-01-01

    We propose to solve large instances of the non-convex optimization problems reformulated with canonical duality theory. To this aim we propose an interior point potential reduction algorithm based on the solution of the primal-dual total complementarity (Lagrange) function. We establish the global convergence result for the algorithm under mild assumptions and demonstrate the method on instances of the Sensor Network Localization problem. Our numerical results are promising and show the possi...

  2. Particle localization in a double-well potential by pseudo-supersymmetric fields

    International Nuclear Information System (INIS)

    Bagrov, V. G.; Samsonov, B. F.; Shamshutdinova, V. V.

    2011-01-01

    We study properties of a particle moving in a double-well potential in the two-level approximation placed in an additional external time-dependent field. Using previously established property (J. Phys. A 41, 244023 (2008)) that any two-level system possesses a pseudo-supersymmetry we introduce the notion of pseudo-supersymmetric field. It is shown that these fields, even if their time dependence is not periodical, may produce the effect of localization of the particle in one of the wells of the double-well potential.

  3. Distributed Power Allocation for Wireless Sensor Network Localization: A Potential Game Approach.

    Science.gov (United States)

    Ke, Mingxing; Li, Ding; Tian, Shiwei; Zhang, Yuli; Tong, Kaixiang; Xu, Yuhua

    2018-05-08

    The problem of distributed power allocation in wireless sensor network (WSN) localization systems is investigated in this paper, using the game theoretic approach. Existing research focuses on the minimization of the localization errors of individual agent nodes over all anchor nodes subject to power budgets. When the service area and the distribution of target nodes are considered, finding the optimal trade-off between localization accuracy and power consumption is a new critical task. To cope with this issue, we propose a power allocation game where each anchor node minimizes the square position error bound (SPEB) of the service area penalized by its individual power. Meanwhile, it is proven that the power allocation game is an exact potential game which has one pure Nash equilibrium (NE) at least. In addition, we also prove the existence of an ϵ -equilibrium point, which is a refinement of NE and the better response dynamic approach can reach the end solution. Analytical and simulation results demonstrate that: (i) when prior distribution information is available, the proposed strategies have better localization accuracy than the uniform strategies; (ii) when prior distribution information is unknown, the performance of the proposed strategies outperforms power management strategies based on the second-order cone program (SOCP) for particular agent nodes after obtaining the estimated distribution of agent nodes. In addition, proposed strategies also provide an instructional trade-off between power consumption and localization accuracy.

  4. Local atomic characterization of LiCo1/3Ni1/3Mn1/3O2 cathode material

    International Nuclear Information System (INIS)

    Nedoseykina, Tatiana; Kim, Sung-Soo; Nitta, Yoshiaki

    2006-01-01

    Co, Ni and Mn K-edge XAFS investigation of LiCo 1/3 Ni 1/3 Mn 1/3 O 2 as alternative cathode material to commercially used LiCoO 2 in lithium rechargeable battery has been performed. Parameters of a local atomic structure such as radii of metal-oxygen and metal-metal coordination shells and disorder in those shells have been determined. It has been found that the radius of the first coordination shell (metal-oxygen) as well as a local disorder in the second shell (metal-metal) around each of the 3d-metals are in a good agreement with obtained for superlattice model of √3 x √3] R30 o type in triangular lattice of sites by first principle calculation. Other parameters of the local atomic structure around Co, Ni and Mn atoms do not provide evidence for presence of superstructure in LiCo 1/3 Ni 1/3 Mn 1/3 O 2

  5. Conductance maps of quantum rings due to a local potential perturbation.

    Science.gov (United States)

    Petrović, M D; Peeters, F M; Chaves, A; Farias, G A

    2013-12-11

    We performed a numerical simulation of the dynamics of a Gaussian shaped wavepacket inside a small sized quantum ring, smoothly connected to two leads and exposed to a perturbing potential of a biased atomic force microscope tip. Using the Landauer formalism, we calculated conductance maps of this system in the case of single and two subband transport. We explain the main features in the conductance maps as due to the AFM tip influence on the wavepacket phase and amplitude. In the presence of an external magnetic field, the tip modifies the ϕ0 periodic Aharonov-Bohm oscillation pattern into a ϕ0/2 periodic Al'tshuler-Aronov-Spivak oscillation pattern. Our results in the case of multiband transport suggest tip selectivity to higher subbands, making them more observable in the total conductance map.

  6. 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

  7. 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

  8. Derivation of a configuration space Hamiltonian for heavy atoms: three body potentials

    International Nuclear Information System (INIS)

    Mittleman, M.H.

    1981-01-01

    A brief history of the difficulties associated with the derivation of a configuration space Hamiltonian is presented. One of the problems encountered is the definition of the projection operators which must occur. A variational definition is obtained and, with simplifying assumptions, the optimum projection operators are those which project onto Hartree-Fock orbitals. This puts many previously performed numerical calculations on a firm footing. The form of the two body interactions is discussed in the context of the gauge freedom. The Coulomb gauge is the favored one but it is pointed out that it has never been proven to be the best one. Finally a form for the relativistic three election potential is given and the possibility of its observation is discussed

  9. Mitigating impact of thermal and rectified radio-frequency sheath potentials on edge localized modes

    Energy Technology Data Exchange (ETDEWEB)

    Gui, B. [Institute of Plasma Physics Chinese Academy of Sciences, Hefei (China); Lawerence Livermore National Lab, Livermore, California 94550 (United States); Xu, X. Q. [Lawerence Livermore National Lab, Livermore, California 94550 (United States); Myra, J. R.; D' Ippolito, D. A. [Lodestar Research Corporation, Boulder, Colorado 80301 (United States)

    2014-11-15

    The mitigating impact of thermal and rectified radio frequency (RF) sheath potentials on the peeling-ballooning modes is studied non-linearly by employing a two-fluid three-field simulation model based on the BOUT++ framework. Additional shear flow and the Kelvin-Helmholtz effect due to the thermal and rectified RF sheath potential are induced. It is found that the shear flow increases the growth rate while the K-H effect decreases the growth rate slightly when there is a density gradient, but the energy loss of these cases is suppressed in the nonlinear phase. The stronger external electrostatic field due to the sheaths has a more significant effect on the energy loss suppression. From this study, it is found the growth rate in the linear phase mainly determines the onset of edge-localized modes, while the mode spectrum width in the nonlinear phase has an important impact on the turbulent transport. The wider mode spectrum leads to weaker turbulent transport and results in a smaller energy loss. Due to the thermal sheath and rectified RF sheath potential in the scrape-off-layer, the modified shear flow tears apart the peeling-ballooning filament and makes the mode spectrum wider, resulting in less energy loss. The perturbed electric potential and the parallel current near the sheath region is also suppressed locally due to the sheath boundary condition.

  10. The double-well oscillating potential of oxygen atoms in perovskite system Ba(K)BiO sub 3 : EXAFS - analysis results

    CERN Document Server

    Menushenkov, A P; Konarev, P V; Meshkov, A A; Benazeth, S; Purans, J

    2000-01-01

    Temperature-dependent X-ray absorption investigations were made on the Bi L sub 3 -edge in Ba sub 1 sub - sub x K sub x BiO sub 3 with x=0.0, 0.4 and 0.5. For the superconducting samples (x=0.4 and 0.5) it has been found that the local structure differs from the ideal cubic in contrast to the neutron and X-ray diffraction data. The provided analysis of the EXAFS spectra indicates that the oxygen atoms move in double-well potential produced by the existence of two non-equivalent octahedral types of the oxygen environment of bismuth. The vibrations in such a potential lead to modulations of the Bi-O lengths with low frequency which is determined by the soft oxygen octahedron rotation mode frequency. This induces strong electron-phonon interaction and may be the reason for relatively high-temperature transition (T sub c approx 30 K) to the superconducting state.

  11. Generalized vibrating potential model for collective excitations in spherical, deformed and superdeformed systems: (1) atomic nuclei, (2) metal clusters

    International Nuclear Information System (INIS)

    Nesterenko, V.O.; Kleinig, W.

    1995-01-01

    The self-consistent vibrating potential model (VPM) is extended for description of Eλ collective excitations in atomic nuclei and metal clusters with practically any kind of static deformation. The model is convenient for a qualitative analysis and provides the RPA accuracy of numerical calculations. The VPM is applied to study Eλ giant resonances in spherical metal clusters and deformed and superdeformed nuclei. It is shown that the deformation splitting of superdeformed nuclei results in a very complicated (''jungle-like'') structure of the resonances, which makes the experimental observation of E2 and E3 giant resonances in superdeformed nuclei quite problematic. Calculations of E1 giant resonance in spherical sodium clusters Na 8 , Na 20 and Na 40 are presented, as a test of the VPM in this field. The results are in qualitative agreement with the experimental data. (orig.)

  12. Hydrogen atom with a Yukawa potential: Perturbation theory and continued-fractions--Pade approximants at large order

    International Nuclear Information System (INIS)

    Vrscay, E.R.

    1986-01-01

    A simple power-series method is developed to calculate to large order the Rayleigh-Schroedinger perturbation expansions for energy levels of a hydrogen atom with a Yukawa-type screened Coulomb potential. Perturbation series for the 1s, 2s, and 2p levels, shown not to be of the Stieltjes type, are calculated to 100th order. Nevertheless, the poles of the Pade approximants to these series generally avoid the region of the positive real axis 0 < lambda < lambda(, where lambda( represents the coupling constant threshold. As a result, the Pade sums afford accurate approximations to E(lambda) in this domain. The continued-fraction representations to these perturbation series have been accurately calculated to large (100th) order and demonstrate a curious ''quasioscillatory,'' but non-Stieltjes, behavior. Accurate values of E(lambda) as well as lambda( for the 1s, 2s, and 2p levels are reported

  13. Low-density, one-dimensional quantum gases in the presence of a localized attractive potential

    International Nuclear Information System (INIS)

    Goold, J; O'Donoghue, D; Busch, Th

    2008-01-01

    We investigate low-density, quantum-degenerate gases in the presence of a localized attractive potential in the centre of a one-dimensional harmonic trap. The attractive potential is modelled using a parameterized δ-function, allowing us to determine all single-particle eigenfunctions analytically. From these we calculate the ground-state many-body properties for a system of spin-polarized fermions and, using the Bose-Fermi mapping theorem, extend the results to strongly interacting bosonic systems. We discuss the single-particle densities, the pair-correlation functions, the reduced single-particle density matrices and the momentum distributions as a function of the particle number and strength of the attractive point potential. As an important experimental observable, we place special emphasis on spatial coherence properties of such samples.

  14. Constructing a Local Potential Participant Registry to Improve Alzheimer's Disease Clinical Research Recruitment.

    Science.gov (United States)

    Grill, Joshua D; Hoang, Dan; Gillen, Daniel L; Cox, Chelsea G; Gombosev, Adrijana; Klein, Kirsten; O'Leary, Steve; Witbracht, Megan; Pierce, Aimee

    2018-01-01

    Potential participant registries are tools to address the challenge of slow recruitment to clinical research. In particular, registries may aid recruitment to secondary prevention clinical trials for Alzheimer's disease (AD), which enroll cognitively normal older individuals meeting specific genetic or biomarker criteria. Evidence of registry effectiveness is sparse, as is guidance on optimal designs or methods of conduct. We report our experiences of developing a novel local potential participant registry that implemented online enrollment and data collection. In the first year of operation, 957 individuals submitted email addresses to the registry, of whom 592 self-reported demographic, family history, and medical data. In addition, registrants provided information related to their interest and willingness to be contacted about studies. Local earned media and community education were the most effective methods of recruitment into the registry. Seventy-six (26%) of 298 registrants contacted about studies in the first year enrolled in those studies. One hundred twenty-nine registrants were invited to enroll in a preclinical AD trial, of whom 25 (18%) screened and 6 were randomized. These results indicate that registries can aid recruitment and provide needed guidance for investigators initiating new local registries.

  15. Addressing potential local adaptation in species distribution models: implications for conservation under climate change

    Science.gov (United States)

    Hällfors, Maria Helena; Liao, Jishan; Dzurisin, Jason D. K.; Grundel, Ralph; Hyvärinen, Marko; Towle, Kevin; Wu, Grace C.; Hellmann, Jessica J.

    2016-01-01

    Species distribution models (SDMs) have been criticized for involving assumptions that ignore or categorize many ecologically relevant factors such as dispersal ability and biotic interactions. Another potential source of model error is the assumption that species are ecologically uniform in their climatic tolerances across their range. Typically, SDMs to treat a species as a single entity, although populations of many species differ due to local adaptation or other genetic differentiation. Not taking local adaptation into account, may lead to incorrect range prediction and therefore misplaced conservation efforts. A constraint is that we often do not know the degree to which populations are locally adapted, however. Lacking experimental evidence, we still can evaluate niche differentiation within a species' range to promote better conservation decisions. We explore possible conservation implications of making type I or type II errors in this context. For each of two species, we construct three separate MaxEnt models, one considering the species as a single population and two of disjunct populations. PCA analyses and response curves indicate different climate characteristics in the current environments of the populations. Model projections into future climates indicate minimal overlap between areas predicted to be climatically suitable by the whole species versus population-based models. We present a workflow for addressing uncertainty surrounding local adaptation in SDM application and illustrate the value of conducting population-based models to compare with whole-species models. These comparisons might result in more cautious management actions when alternative range outcomes are considered.

  16. Stationary localized modes of the quintic nonlinear Schroedinger equation with a periodic potential

    International Nuclear Information System (INIS)

    Alfimov, G. L.; Konotop, V. V.; Pacciani, P.

    2007-01-01

    We consider localized modes (bright solitons) of the one-dimensional quintic nonlinear Schroedinger equation with a periodic potential, describing several mean-field models of low-dimensional condensed gases. In the case of attractive nonlinearity we deduce sufficient conditions for collapse. We show that there exist spatially localized modes with arbitrarily large numbers of particles. We study such solutions in the semi-infinite gap (attractive case) and in the first gap (attractive and repulsive cases), and show that a nonzero minimum value of the number of particles is necessary for a localized mode to be created. In the limit of large negative frequencies (attractive case) we observe quantization of the number of particles of the stationary modes. Such solutions can be interpreted as coupled Townes solitons and appear to be stable. The modes in the first gap have numbers of particles infinitely growing with frequencies approaching one of the gap edges, which is explained by the power decay of the modes. Stability of the localized modes is discussed

  17. Experiments with BECs in a Painted Potential: Atom SQUID, Matter Wave Bessel Beams, and Matter Wave Circuits

    Science.gov (United States)

    Boshier, Malcolm; Ryu, Changhyun; Blackburn, Paul; Blinova, Alina; Henderson, Kevin

    2014-05-01

    The painted potential is a time-averaged optical dipole potential which is able to create arbitrary and dynamic two dimensional potentials for Bose Einstein condensates (BECs). This poster reports three recent experiments using this technique. First, we have realized the dc atom SQUID geometry of a BEC in a toroidal trap with two Josephson junctions. We observe Josephson effects, measure the critical current of the junctions, and find dynamic behavior that is in good agreement with the simple Josephson equations for a tunnel junction with the ideal sinusoidal current-phase relation expected for the parameters of the experiment. Second, we have used free expansion of a rotating toroidal BEC to create matter wave Bessel beams, which are of interest because perfect Bessel beams (plane waves with amplitude profiles described by Bessel functions) propagate without diffraction. Third, we have realized the basic circuit elements necessary to create complex matter wave circuits. We launch BECs at arbitrary velocity along straight waveguides, propagate them around curved waveguides and stadium-shaped waveguide traps, and split them coherently at y-junctions that can also act as switches. Supported by LANL/LDRD.

  18. Energy localization and molecular dissociation

    International Nuclear Information System (INIS)

    Takeno, S.; Tsironis, G.P.

    2005-01-01

    We study analytically as well as numerically the role that large-amplitude vibrations play during the process of molecular dissociation. Our model consists of a linear three-atom molecule composed of identical atoms interacting with their nearest neighbors by Morse potentials. We find a close relation between energy localization and bond breaking and evaluate numerically the corresponding reaction paths

  19. Local deposition of high-purity Pt nanostructures by combining electron beam induced deposition and atomic layer deposition

    NARCIS (Netherlands)

    Mackus, A.J.M.; Mulders, J.J.L.; Sanden, van de M.C.M.; Kessels, W.M.M.

    2010-01-01

    An approach for direct-write fabrication of high-purity platinum nanostructures has been developed by combining nanoscale lateral patterning by electron beam induced deposition (EBID) with area-selective deposition of high quality material by atomic layer deposition (ALD). Because virtually pure,

  20. CMB anomalies and the effects of local features of the inflaton potential

    Energy Technology Data Exchange (ETDEWEB)

    Cadavid, Alexander Gallego [Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan); ICRANet, Pescara (Italy); Universidad de Antioquia, Instituto de Fisica, Medellin (Colombia); Romano, Antonio Enea [Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan); University of Torino, Department of Physics, Turin (Italy); Universidad de Antioquia, Instituto de Fisica, Medellin (Colombia); Gariazzo, Stefano [University of Torino, Department of Physics, Turin (Italy); INFN, Sezione di Torino, Turin (Italy); Instituto de Fisica Corpuscular (CSIC-Universitat de Valencia), Paterna, Valencia (Spain)

    2017-04-15

    Recent analysis of the WMAP and Planck data have shown the presence of a dip and a bump in the spectrum of primordial perturbations at the scales k = 0.002 Mpc{sup -1}, respectively. We analyze for the first time the effects of a local feature in the inflaton potential to explain the observed deviations from scale invariance in the primordial spectrum. We perform a best-fit analysis of the cosmic microwave background (CMB) radiation temperature and polarization data. The effects of the features can improve the agreement with observational data respect to the featureless model. The best-fit local feature affects the primordial curvature spectrum mainly in the region of the bump, leaving the spectrum unaffected on other scales. (orig.)

  1. Local order dynamics: its application to the study of atomic mobility, of point defects in crystalline alloys, and of structural relaxation in amorphous alloys

    International Nuclear Information System (INIS)

    Balanzat, Emmanuel

    1983-01-01

    This research thesis addressed the study of the atomic mobility mechanism and of the atom movement dynamics in the case of crystalline alloys and of amorphous alloys. The first part is based on a previous study performed on an α-Cu 70 -Zn 30 crystalline alloy, and addresses the case of an α-Au 70 -Ni 30 alloy. The specificity of this case relies in the fact that the considered solid solution is metastable and susceptible to de-mixing in the considered temperature range. This case of off-equilibrium crystalline alloy is at the crossroad between steady crystalline alloys and metallic glasses which are studied in the second part. The third part addresses the irradiation of metallic amorphous alloys by fast particles (neutrons or electrons). The author tried to characterise atomic defects induced by irradiation and to compare them with pre-existing ones. He studied how these defects may change atomic mobility, and, more generally, to which extent the impact of energetic particles could modify local order status

  2. Bending localization of nitrous oxide under anharmonicity and Fermi coupling: the dynamical potential approach

    International Nuclear Information System (INIS)

    Zhang Chi; Wu Guo-Zhen; Fang Chao

    2010-01-01

    This paper studies the vibrational nonlinear dynamics of nitrous oxide with Fermi coupling between the symmetric stretching and bending coordinates by classical dynamical potential approach. This is a global approach in the sense that the overall dynamics is evidenced by the classical nonlinear variables such as the fixed points and the focus are on a set of levels instead of individual ones. The dynamics of nitrous oxide is demonstrated to be not so much dependent on the excitation energy. Moreover, the localized bending mode is shown to be ubiquitous in all the energy range studied

  3. Computational applications of the thermodynamic local potential: The case of pattern forming systems

    International Nuclear Information System (INIS)

    Hubert, J.Z.

    1986-09-01

    Using the thermodynamic local potential Φ a single variational principle may be formulated for a broad class of pattern formation phenomena (this class contains patterns which are: macroscopic, possess steady states, are degenerate at least with respect to one parameter, approach the steady state via fluctuations in the coarsely grained (macroscopic) phase space and so have no memory of the initial conditions). When a steady state is reached Φ assumes its minimum value with respect to distribution function and a maximum with respect to the actually assumed values of free parameters. (author)

  4. The energy levels and oscillator strength of a complex atom--Au50+ in a self-consistent potential

    International Nuclear Information System (INIS)

    Feng Rong; Zou Yu; Fang Quanyu

    1998-01-01

    The effects of free electrons in a plasma on a complex atom are discussed, here the authors are interested in the target ion--Au 50+ in inertia confined fusion (ICF). The results are compared with those in the case of hydrogenic ions. Accurate numerical solutions have been obtained for Schroedinger's equation through Debye screened Hartree-Fock-Slater self-consistent potential. Solutions have been computed for 28 eigenstates, 1s through n =3D 7, l =3D 6, yielding the energy eigenvalues for a wide range of Debye screening length Λ. As in the case of hydrogenic ions, under screening, all energy levels are shifted away from their unscreened values toward the continuum, that is, the ionization limits are shifted downward. Conclusions have been made that when Λ>5a 0 , that is, in the weak screening cases, Debye screening has little effect on oscillator strength, average orbital radius, transition matrix elements, etc., of Au 50+ . For each (n,l) eigenstate, there is a finite value of screening length Λ 0 (n,l), for which the energy becomes zero. When Λ is sufficiently small, level crossing appears at high n states. Optical oscillator strength for Au 50+ has also been calculated, the results are compared with those under unscreened potential

  5. US enrichment safeguards program development activities with potential International Atomic Energy Agency safeguards applications. Part 1. Executive summaries

    International Nuclear Information System (INIS)

    Swindle, D.W. Jr.

    1984-07-01

    The most recent progress, results, and plans for future work on the US Enrichment Safeguards Program's principal development activities are summarized. Nineteen development activities are reported that have potential International Atomic Energy Agency (IAEA) safeguards applications. Part 1 presents Executive Summaries for these, each of which includes information on (1) the purpose and scope of the development activity; (2) the potential IAEA safeguards application and/or use if adopted; (3) significant development work, results, and/or conclusions to date; and where appropriate (4) future activities and plans for continued work. Development activities cover: measurement technology for limited-frequency-unannounced-access stategy inspections; integrated data acquisition system; enrichment-monitoring system; load-cell-based weighing system for UF 6 cylinder mass verifications; vapor phase versus liquid phase sampling of UF 6 cylinders; tamper-safing hardware and systems; an alternative approach to IAEA nuclear material balance verifications resulting from intermittent inspections; UF 6 sample bottle enrichment analyzer; crated waste assay monitor; and compact 252 Cf shuffler for UF 6 measurements

  6. Intrinsic dendritic filtering gives low-pass power spectra of local field potentials

    DEFF Research Database (Denmark)

    Lindén, Henrik; Pettersen, Klas H; Einevoll, Gaute T

    2010-01-01

    of contributions to the LFP from a single layer-5 pyramidal neuron and a single layer-4 stellate neuron receiving synaptic input. An intrinsic dendritic low-pass filtering effect of the LFP signal, previously demonstrated for extracellular signatures of action potentials, is seen to strongly affect the LFP power...... spectra, even for frequencies as low as 10 Hz for the example pyramidal neuron. Further, the LFP signal is found to depend sensitively on both the recording position and the position of the synaptic input: the LFP power spectra recorded close to the active synapse are typically found to be less low......The local field potential (LFP) is among the most important experimental measures when probing neural population activity, but a proper understanding of the link between the underlying neural activity and the LFP signal is still missing. Here we investigate this link by mathematical modeling...

  7. Asymptotic analysis of the local potential approximation to the Wetterich equation

    Science.gov (United States)

    Bender, Carl M.; Sarkar, Sarben

    2018-06-01

    This paper reports a study of the nonlinear partial differential equation that arises in the local potential approximation to the Wetterich formulation of the functional renormalization group equation. A cut-off-dependent shift of the potential in this partial differential equation is performed. This shift allows a perturbative asymptotic treatment of the differential equation for large values of the infrared cut-off. To leading order in perturbation theory the differential equation becomes a heat equation, where the sign of the diffusion constant changes as the space-time dimension D passes through 2. When D    2 one obtains a backward heat equation whose initial-value problem is ill-posed. For the special case D  =  1 the asymptotic series for cubic and quartic models is extrapolated to the small infrared-cut-off limit by using Padé techniques. The effective potential thus obtained from the partial differential equation is then used in a Schrödinger-equation setting to study the stability of the ground state. For cubic potentials it is found that this Padé procedure distinguishes between a -symmetric theory and a conventional Hermitian theory (g real). For an theory the effective potential is nonsingular and has a stable ground state but for a conventional theory the effective potential is singular. For a conventional Hermitian theory and a -symmetric theory (g  >  0) the results are similar; the effective potentials in both cases are nonsingular and possess stable ground states.

  8. The monophasic action potential upstroke: a means of characterizing local conduction.

    Science.gov (United States)

    Levine, J H; Moore, E N; Kadish, A H; Guarnieri, T; Spear, J F

    1986-11-01

    The upstrokes of monophasic action potentials (MAPs) recorded with an extracellular pressure electrode were characterized in isolated canine tissue preparations in vitro. The characteristics of the MAP upstroke were compared with those of the local action potential foot as well as with the characteristics of approaching electrical activation during uniform and asynchronous conduction. The upstroke of the MAP was exponential during uniform conduction. The time constant of rise of the MAP upstroke (TMAP) correlated with that of the action potential foot (Tfoot): TMAP + 1.01 Tfoot + 0.50; r2 = .80. Furthermore, changes in Tfoot with alterations in cycle length were associated with similar changes in TMAP: Tfoot = 1.06 TMAP - 0.11; r2 = .78. In addition, TMAP and Tfoot both deviated from exponential during asynchronous activation; the inflections that developed in the MAP upstroke correlated in time with intracellular action potential upstrokes that were asynchronous in onset in these tissues. Finally, the field of view of the MAP was determined and was found to be dependent in part on tissue architecture and the space constant. Specifically, the field of view of the MAP was found to be greater parallel compared with transverse to fiber orientation (6.02 +/- 1.74 vs 3.03 +/- 1.10 mm; p less than .01). These data suggest that the MAP upstroke may be used to define and characterize local electrical activation. The relatively large field of view of the MAP suggests that this technique may be a sensitive means to record focal membrane phenomena in vivo.

  9. Potential health and economic benefits of three locally grown nuts in Nigeria: implications for developing countries

    Directory of Open Access Journals (Sweden)

    Ayomadewa Mercy Olatunya

    2017-10-01

    Full Text Available Malnutrition and lack of economic sustainability are major problems in developing countries. This study was conducted to evaluate and compare the nutrients‘ contents of three locally grown nuts in Nigeria (local groundnut, Kampala groundnut and breadnut and highlight their health and economic potentials. Proximate analysis, chemical properties, minerals and fatty acids composition of the nuts were determined. The highest protein, crude fibre and carbohydrate contents were found in Kampala groundnut, local groundnut and breadnut respectively. Their sodium-potassium ratios were all less than 1.0 and their oils have mainly unsaturated fatty acids. Their acid values ranged between (2.41–6.34 mgKOH/g while the iodine values were between 36.0 and 93.0 I2 g/100 g. Analysis of the nuts and their oils indicated that they could help in solving malnutrition problem and also boost nations’ economy. Encouraging their large scale production can enhance adequate nutrition and sustain industrial growth in developing countries. Keywords: Nutrition, Food analysis, Food science

  10. Potential threats on pottery as local wisdom in Sitiwinangun Cirebon district

    Science.gov (United States)

    Putri, D. P.

    2018-05-01

    This study is aimed to find out the type of threats of pottery as a local wisdom of Sitiwinangun Village. The study used qualitative approach which included observation, interviews, direct involvement and literature study as technique to collect the data. The data was analyzed by descriptive exploratory analysis. The finding results showed that the production of Sitiwinangun pottery, in the technique and motifs, were still produced according to the ancestors. Pottery has a closed-relationship to agrarian culture of Sitiwinangun's society. In cultivating season, the soil was used not only used to cultivate rice and palawija (crops planted as second crop in dry season) but it was also used to dig a layer of soil as the raw material of pottery. There were some potential threats on Sitiwinangun Pottery such as a reduction in raw material because of the land-settlement, slow regeneration, and consumers' preferred on household appliance made of plastic. Nevertheless, it never decreases the spirit of Sitiwinangun society to maintain the pottery as their local wisdom. They keep on their principle that the nature gives the value on their life and the value is an ancestral heritage that must be maintained in modern era in order to preserve the environment. Furthermore, the most important is that pottery is not only made as the functional object for human activity but it is made as the local knowledge of Sitiwinagun that very allows to be learnt intact and sustainable.

  11. Potential local use of natural gas or LNG from Hammerfest LNG plant

    International Nuclear Information System (INIS)

    Neeraas, Bengt Olav

    1999-01-01

    A base-load LNG plant is planned to be built in Norway, near by the northern most city in the world, Hammerfest. Natural gas from the Snoehvit-field will be transported by pipeline to Melkoeya, a few kilometres from Hammerfest, where the liquefaction plant is planned to be located. SINTEF Energy Research has performed a study in co-operation with the local authorities on potentials for the use of LNG and natural gas locally in the Hammerfest region. Combined power and heat production by lean-burn gas engine, low temperature freezing of high quality products by use of LNG cold and drying of fish products are some of the identified fields for the use of natural gas and LNG. The establishment of an industrial area, with fish processing industry and a central freezing storage near by Hammerfest has been suggested. The gas may be transported locally either as LNG, by tank lorry or container, or as gas in a small pipeline, depending on distance, amount and the actual use. (author)

  12. The effect of science learning integrated with local potential to improve science process skills

    Science.gov (United States)

    Rahardini, Riris Riezqia Budy; Suryadarma, I. Gusti Putu; Wilujeng, Insih

    2017-08-01

    This research was aimed to know the effectiveness of science learning that integrated with local potential to improve student`s science process skill. The research was quasi experiment using non-equivalent control group design. The research involved all student of Muhammadiyah Imogiri Junior High School on grade VII as a population. The sample in this research was selected through cluster random sampling, namely VII B (experiment group) and VII C (control group). Instrument that used in this research is a nontest instrument (science process skill observation's form) adapted Desak Megawati's research (2016). The aspect of science process skills were making observation and communication. The data were using univariat (ANOVA) analyzed at 0,05 significance level and normalized gain score for science process skill increase's category. The result is science learning that integrated with local potential was effective to improve science process skills of student (Sig. 0,00). This learning can increase science process skill, shown by a normalized gain score value at 0,63 (medium category) in experiment group and 0,29 (low category) in control group.

  13. Integration of living values into physics learning based on local potentials

    Science.gov (United States)

    Sarah, S.; Prasetyo, Z. K.; Wilujeng, I.

    2018-05-01

    Living values are the principles and beliefs that influence the way of life and behavior of people in society. These values are defined to determine the individuals’ characteristics in the physical, intellectual, social-emotional, and spiritual dimensions. Such values could be acquired through physics learning. Therefore, the study concerned here was aimed at determining the difference in the living values acquired between students of the grade officially termed Grade X at a state senior high school referred to as SMAN 1 Selomerto, Central Java, Indonesia, who learned physics by using content based on local potentials and those who learned physics without using that content. A quasi-experiment with the control group pre-test post-test design was conducted to collect the data. The data were analyzed by using tests of normality, homogeneity, and different. The results indicate no difference in the living values acquired between students learning physics by using local-potential content and those learning physics without using that content.

  14. Measurements of strongly localized potential well profiles in an inertial electrostatic fusion neutron source

    International Nuclear Information System (INIS)

    Yoshikawa, K.; Takiyama, K.; Koyama, T.

    2001-01-01

    Direct measurements of localized electric fields are made by the laser-induced fluorescence (LIF) method by use of the Stark effects in the central cathode core region of an Inertial-Electrostatic Confinement Fusion (IECF) neutron (proton) source, which is expected for various applications, such as luggage security inspection, non-destructive testing, land mine detector, or positron emitter production for cancer detection, currently producing continuously about 10 7 n/sec D-D neutrons. Since 1967 when the first fusion reaction was successfully proved experimentally in a very compact IECF device, potential well formation due to space charge associated with spherically converging ion beams has been a central key issue to be clarified in the beam-beam colliding fusion, which is the major mechanism of the IECF neutron source. Many experiments, but indirect, were made so far to clarify the potential well, but none of them produced definitive evidence, however. Results by the present LIF method show a double well potential profile with a slight concave for ion beams with relatively larger angular momenta, whereas for ions with smaller angular momenta, potential but much steeper peak to develop. (author)

  15. Simulations of the azimuthal distribution of low-energy H atoms scattered off Ag(1 1 0) at grazing incidence: DFT many-body versus model pair potentials

    CERN Document Server

    Cafarelli, P; Benazeth, C; Nieuwjaer, N; Lorente, N

    2003-01-01

    We compare the azimuthal distribution of H atoms after scattering off Ag(1 1 0) obtained by molecular dynamics with different H-Ag(1 1 0) potential energy surfaces (PES) and experimental results. We use grazing incident H atoms and low energies (up to 4 keV). Density functional theory (DFT) calculations are performed for the static case of an H atom in front of an Ag(1 1 0) surface. The surface is represented by an 8-atom slab, and the H atoms form 1x1 and 2x2 supercells. The generalized gradient approximation is used. Classical trajectories are evaluated on the obtained PES, and the azimuthal distribution of the scattered atoms is calculated. Good agreement with experiment is obtained which gives us some confidence in the correct description of the system at low energies by the static DFT calculations. These results are also compared with pair-potential calculations. The accuracy of trajectories may be important for the correct evaluation of charge transfer, energy loss and straggling during ion-surface coll...

  16. Disorder effect on heat capacity, self-diffusion coefficient, and choosing best potential model for melting temperature, in gold–copper bimetallic nanocluster with 55 atoms

    International Nuclear Information System (INIS)

    Taherkhani, Farid; Akbarzadeh, Hamed; Feyzi, Mostafa; Rafiee, Hamid Reza

    2015-01-01

    Molecular dynamics simulation has been implemented for doping effect on melting temperature, heat capacity, self-diffusion coefficient of gold–copper bimetallic nanostructure with 55 total gold and copper atom numbers and its bulk alloy. Trend of melting temperature for gold–copper bimetallic nanocluster is not same as melting temperature copper–gold bulk alloy. Molecular dynamics simulation of our result regarding bulk melting temperature is consistence with available experimental data. Molecular dynamics simulation shows that melting temperature of gold–copper bimetallic nanocluster increases with copper atom fraction. Semi-empirical potential model and quantum Sutton–Chen potential models do not change melting temperature trend with copper doping of gold–copper bimetallic nanocluster. Self-diffusion coefficient of copper atom is greater than gold atom in gold–copper bimetallic nanocluster. Semi-empirical potential within the tight-binding second moment approximation as new application potential model for melting temperature of gold–copper bulk structure shows better result in comparison with EAM, Sutton–Chen potential, and quantum Sutton–Chen potential models

  17. Disorder effect on heat capacity, self-diffusion coefficient, and choosing best potential model for melting temperature, in gold–copper bimetallic nanocluster with 55 atoms

    Energy Technology Data Exchange (ETDEWEB)

    Taherkhani, Farid, E-mail: faridtaherkhani@gmail.com, E-mail: f.taherkhani@razi.ac.ir [Razi University, Department of Physical Chemistry (Iran, Islamic Republic of); Akbarzadeh, Hamed [Hakim Sabzevari University, Department of Chemistry (Iran, Islamic Republic of); Feyzi, Mostafa; Rafiee, Hamid Reza [Razi University, Department of Physical Chemistry (Iran, Islamic Republic of)

    2015-01-15

    Molecular dynamics simulation has been implemented for doping effect on melting temperature, heat capacity, self-diffusion coefficient of gold–copper bimetallic nanostructure with 55 total gold and copper atom numbers and its bulk alloy. Trend of melting temperature for gold–copper bimetallic nanocluster is not same as melting temperature copper–gold bulk alloy. Molecular dynamics simulation of our result regarding bulk melting temperature is consistence with available experimental data. Molecular dynamics simulation shows that melting temperature of gold–copper bimetallic nanocluster increases with copper atom fraction. Semi-empirical potential model and quantum Sutton–Chen potential models do not change melting temperature trend with copper doping of gold–copper bimetallic nanocluster. Self-diffusion coefficient of copper atom is greater than gold atom in gold–copper bimetallic nanocluster. Semi-empirical potential within the tight-binding second moment approximation as new application potential model for melting temperature of gold–copper bulk structure shows better result in comparison with EAM, Sutton–Chen potential, and quantum Sutton–Chen potential models.

  18. Chemical states of localized Fe atoms in ethylene matrices using in-beam Mössbauer spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kobayashi, Y., E-mail: kyoshio@pc.uec.ac.jp [University of Electro-Communications, Graduate School of Engineering Science (Japan); Yamada, Y. [Tokyo University of Science, Department of Chemistry (Japan); Tanigawa, S. [University of Electro-Communications, Graduate School of Engineering Science (Japan); Mihara, M. [Osaka University, Graduate School of Science (Japan); Kubo, M. K. [International Christian University, Division of Arts and Sciences (Japan); Sato, W. [Kanazawa University, Institute of Science and Engineering (Japan); Miyazaki, J. [Tokyo University of Agriculture and Technology, Department of Chemical Engineering (Japan); Nagatomo, T. [RIKEN, Nishina Center for Accelerator-Based Science (Japan); Sato, Y.; Natori, D.; Suzuki, M. [University of Electro-Communications, Graduate School of Engineering Science (Japan); Kobayashi, J. [International Christian University, Division of Arts and Sciences (Japan); Sato, S.; Kitagawa, A. [National Institute of Radiological Science (Japan)

    2016-12-15

    The reaction products of isolated single iron atoms in a low concentration matrix of ethylene were studied using in-beam Mössbauer spectroscopy with a short-lived {sup 57}Mn (T{sub 1/2}=1.45 m) beam. The in-beam Mössbauer spectrum of {sup 57}Fe arising from {sup 57}Mn in a matrix of ethylene and argon measured at 16 K was analyzed with four components. Density functional theory calculations were carried out to confirm the assignments. It was suggested that the reaction produced monoiron species of Fe(C {sub 2}H{sub 4}) with a spin state of S = 2.

  19. Screening and evaluation of local bacteria isolated from shellfish as potential probiotics against pathogenic Vibrios.

    Science.gov (United States)

    Jasmin, M Y; Wagaman, Hazimah; Yin, Tan Ai; Ina-salwany, M Y; Daud, H M; Karim, Murni

    2016-07-01

    The present study was carried out to isolate, screen and evaluate potential candidates of local bacteria isolated from tiger shrimp Penaeus monodon and slipper cupped oysters Crassostrea iredalei as probiotics in shellfish aquaculture. A total of 144 of bacteria were successfully isolated from the intestine and stomach of 20 tails of healthy adult tiger shrimp P. monodon, while 136 were successfully isolated from the digestive tract, gills and inner shells of 10 healthy adult C. iredalei. The number of potential isolates was narrowed down to two from tiger shrimp, and one from slipper cupped oyster after in vitro screening assays. The three isolates, labeled as G11, I24 and S66, were identified as Virgibacillus sp., Bacillus sp. and Exiquobacterium sp., respectively, using 16S rDNA gene analysis. The antagonistic ability of the isolates towards Vibrio alginolyticus and Vibrio harveyi were conducted in stagnant and liquid modes via spot lawn and broth co-culture assay, respectively. In these assays, all the potential probionts were inhibitory to both pathogenic vibrios. In the in-vivo assay, Artemia was used as host and treated with different concentrations of potential probionts (10(4), 10(6) and 10(8) CFU ml(-1)), and challenged with V. alginolyticus and V. harveyi at 105 CFU ml(-1), respectively. Artemia treated with probiont G11 at all concentrations and challenged with V. alginolyticus had increased survival (70 ? 80 %), which was significantly higher as compared with group with only the pathogen (20 %). Meanwhile, probiont I24 increased the survival of Artemia by 70 % at a concentration of 10(8) CFU ml(-1) after being challenged with V. alginolyticus and Artemia treated with 10(6) CFU ml(-1) of probiont S66 had increased survival of 90% after being challenged with V. harveyi. Thus, the three isolates might have potential applications as probiotics in shellfish aquaculture against vibriosis. ?

  20. 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.

  1. Interaction of cement model systems with superplasticizers investigated by atomic force microscopy, zeta potential, and adsorption measurements.

    Science.gov (United States)

    Ferrari, Lucia; Kaufmann, Josef; Winnefeld, Frank; Plank, Johann

    2010-07-01

    Polyelectrolyte-based dispersants are commonly used in a wide range of industrial applications to provide specific workability to colloidal suspensions. Their working mechanism is based on adsorption onto the surfaces of the suspended particles. The adsorbed polymer layer can exercise an electrostatic and/or a steric effect which is responsible for achieving dispersion. This study is focused on the dispersion forces induced by polycarboxylate ether-based superplasticizers (PCEs) commonly used in concrete. They are investigated by atomic force microscopy (AFM) applying standard silicon nitride tips exposed to solutions with different ionic compositions in a wet cell. Adsorption isotherms and zeta potential analysis were performed to characterize polymer displacement in the AFM system on nonreactive model substrates (quartz, mica, calcite, and magnesium oxide) in order to avoid the complexity of cement hydration products. The results show that PCE is strongly adsorbed by positively charged materials. This fact reveals that, being silicon nitride naturally positively charged, in most cases the superplasticizer adsorbs preferably on the silicon nitride tip than on the AFM substrate. However, the force-distance curves displayed repulsive interactions between tip and substrates even when polymer was poorly adsorbed on both. These observations allow us to conclude that the dispersion due to PCE strongly depends on the particle charge. It differs between colloids adsorbing and not adsorbing PCE, and leads to different forces acting between the particles. Copyright 2010 Elsevier Inc. All rights reserved.

  2. Expression, Localization of SUMO-1, and Analyses of Potential SUMOylated Proteins in Bubalus bubalis Spermatozoa.

    Science.gov (United States)

    Brohi, Rahim Dad; Wang, Li; Hassine, Najla Ben; Cao, Jing; Talpur, Hira Sajjad; Wu, Di; Huang, Chun-Jie; Rehman, Zia-Ur; Bhattarai, Dinesh; Huo, Li-Jun

    2017-01-01

    Mature spermatozoa have highly condensed DNA that is essentially silent both transcriptionally and translationally. Therefore, post translational modifications are very important for regulating sperm motility, morphology, and for male fertility in general. Protein sumoylation was recently demonstrated in human and rodent spermatozoa, with potential consequences for sperm motility and DNA integrity. We examined the expression and localization of small ubiquitin-related modifier-1 (SUMO-1) in the sperm of water buffalo ( Bubalus bubalis ) using immunofluorescence analysis. We confirmed the expression of SUMO-1 in the acrosome. We further found that SUMO-1 was lost if the acrosome reaction was induced by calcium ionophore A23187. Proteins modified or conjugated by SUMO-1 in water buffalo sperm were pulled down and analyzed by mass spectrometry. Sixty proteins were identified, including proteins important for sperm morphology and motility, such as relaxin receptors and cytoskeletal proteins, including tubulin chains, actins, and dyneins. Forty-six proteins were predicted as potential sumoylation targets. The expression of SUMO-1 in the acrosome region of water buffalo sperm and the identification of potentially SUMOylated proteins important for sperm function implicates sumoylation as a crucial PTM related to sperm function.

  3. Expression, Localization of SUMO-1, and Analyses of Potential SUMOylated Proteins in Bubalus bubalis Spermatozoa

    Directory of Open Access Journals (Sweden)

    Rahim Dad Brohi

    2017-06-01

    Full Text Available Mature spermatozoa have highly condensed DNA that is essentially silent both transcriptionally and translationally. Therefore, post translational modifications are very important for regulating sperm motility, morphology, and for male fertility in general. Protein sumoylation was recently demonstrated in human and rodent spermatozoa, with potential consequences for sperm motility and DNA integrity. We examined the expression and localization of small ubiquitin-related modifier-1 (SUMO-1 in the sperm of water buffalo (Bubalus bubalis using immunofluorescence analysis. We confirmed the expression of SUMO-1 in the acrosome. We further found that SUMO-1 was lost if the acrosome reaction was induced by calcium ionophore A23187. Proteins modified or conjugated by SUMO-1 in water buffalo sperm were pulled down and analyzed by mass spectrometry. Sixty proteins were identified, including proteins important for sperm morphology and motility, such as relaxin receptors and cytoskeletal proteins, including tubulin chains, actins, and dyneins. Forty-six proteins were predicted as potential sumoylation targets. The expression of SUMO-1 in the acrosome region of water buffalo sperm and the identification of potentially SUMOylated proteins important for sperm function implicates sumoylation as a crucial PTM related to sperm function.

  4. Long-term detection of Parkinsonian tremor activity from subthalamic nucleus local field potentials.

    Science.gov (United States)

    Houston, Brady; Blumenfeld, Zack; Quinn, Emma; Bronte-Stewart, Helen; Chizeck, Howard

    2015-01-01

    Current deep brain stimulation paradigms deliver continuous stimulation to deep brain structures to ameliorate the symptoms of Parkinson's disease. This continuous stimulation has undesirable side effects and decreases the lifespan of the unit's battery, necessitating earlier replacement. A closed-loop deep brain stimulator that uses brain signals to determine when to deliver stimulation based on the occurrence of symptoms could potentially address these drawbacks of current technology. Attempts to detect Parkinsonian tremor using brain signals recorded during the implantation procedure have been successful. However, the ability of these methods to accurately detect tremor over extended periods of time is unknown. Here we use local field potentials recorded during a deep brain stimulation clinical follow-up visit 1 month after initial programming to build a tremor detection algorithm and use this algorithm to detect tremor in subsequent visits up to 8 months later. Using this method, we detected the occurrence of tremor with accuracies between 68-93%. These results demonstrate the potential of tremor detection methods for efficacious closed-loop deep brain stimulation over extended periods of time.

  5. The relationship between local liquid density and force applied on a tip of atomic force microscope: a theoretical analysis for simple liquids.

    Science.gov (United States)

    Amano, Ken-ichi; Suzuki, Kazuhiro; Fukuma, Takeshi; Takahashi, Ohgi; Onishi, Hiroshi

    2013-12-14

    The density of a liquid is not uniform when placed on a solid. The structured liquid pushes or pulls a probe employed in atomic force microscopy, as demonstrated in a number of experimental studies. In the present study, the relation between the force on a probe and the local density of a liquid is derived based on the statistical mechanics of simple liquids. When the probe is identical to a solvent molecule, the strength of the force is shown to be proportional to the vertical gradient of ln(ρDS) with the local liquid's density on a solid surface being ρDS. The intrinsic liquid's density on a solid is numerically calculated and compared with the density reconstructed from the force on a probe that is identical or not identical to the solvent molecule.

  6. Superradiance from an ultrathin film of three-level V-type atoms: interplay between splitting, quantum coherence and local-field effects

    International Nuclear Information System (INIS)

    Malyshev, V A; Carreno, F; Anton, M A; Calderon, Oscar G; Dominguez-Adame, F

    2003-01-01

    We carry out a theoretical study of the collective spontaneous emission (superradiance) from an ultrathin film comprised of three-level atoms with V configuration of the operating transitions. As the thickness of the system is small compared to the emission wavelength inside the film, the local-field correction to the averaged Maxwell field is relevant. We show that the interplay between the low-frequency quantum coherence within the subspace of the upper doublet states and the local-field correction may drastically affect the branching ratio of the operating transitions. This effect may be used for controlling the emission process by varying the doublet splitting and the amount of low-frequency coherence

  7. The relationship between local liquid density and force applied on a tip of atomic force microscope: A theoretical analysis for simple liquids

    Energy Technology Data Exchange (ETDEWEB)

    Amano, Ken-ichi, E-mail: aman@tohoku-pharm.ac.jp; Takahashi, Ohgi [Faculty of Pharmaceutical Sciences, Tohoku Pharmaceutical University, 4-4-1 Komatsushima, Aoba-ku, Sendai 981-8558 (Japan); Suzuki, Kazuhiro [Department of Electronic Science and Engineering, Kyoto University, Katsura, Nishikyo, Kyoto 615-8510 (Japan); Fukuma, Takeshi [Bio-AFM Frontier Research Center, Kanazawa University, Kakuma-machi, Kanazawa 920-1192 (Japan); Onishi, Hiroshi [Department of Chemistry, Faculty of Science, Kobe University, Nada-ku, Kobe 657-8501 (Japan)

    2013-12-14

    The density of a liquid is not uniform when placed on a solid. The structured liquid pushes or pulls a probe employed in atomic force microscopy, as demonstrated in a number of experimental studies. In the present study, the relation between the force on a probe and the local density of a liquid is derived based on the statistical mechanics of simple liquids. When the probe is identical to a solvent molecule, the strength of the force is shown to be proportional to the vertical gradient of ln(ρ{sub DS}) with the local liquid's density on a solid surface being ρ{sub DS}. The intrinsic liquid's density on a solid is numerically calculated and compared with the density reconstructed from the force on a probe that is identical or not identical to the solvent molecule.

  8. The relationship between local liquid density and force applied on a tip of atomic force microscope: A theoretical analysis for simple liquids

    International Nuclear Information System (INIS)

    Amano, Ken-ichi; Takahashi, Ohgi; Suzuki, Kazuhiro; Fukuma, Takeshi; Onishi, Hiroshi

    2013-01-01

    The density of a liquid is not uniform when placed on a solid. The structured liquid pushes or pulls a probe employed in atomic force microscopy, as demonstrated in a number of experimental studies. In the present study, the relation between the force on a probe and the local density of a liquid is derived based on the statistical mechanics of simple liquids. When the probe is identical to a solvent molecule, the strength of the force is shown to be proportional to the vertical gradient of ln(ρ DS ) with the local liquid's density on a solid surface being ρ DS . The intrinsic liquid's density on a solid is numerically calculated and compared with the density reconstructed from the force on a probe that is identical or not identical to the solvent molecule

  9. Surface localization of glucosylceramide during Cryptococcus neoformans infection allows targeting as a potential antifungal.

    Directory of Open Access Journals (Sweden)

    Ryan Rhome

    Full Text Available Cryptococcus neoformans (Cn is a significant human pathogen that, despite current treatments, continues to have a high morbidity rate especially in sub-Saharan Africa. The need for more tolerable and specific therapies has been clearly shown. In the search for novel drug targets, the gene for glucosylceramide synthase (GCS1 was deleted in Cn, resulting in a strain (Δgcs1 that does not produce glucosylceramide (GlcCer and is avirulent in mouse models of infection. To understand the biology behind the connection between virulence and GlcCer, the production and localization of GlcCer must be characterized in conditions that are prohibitive to the growth of Δgcs1 (neutral pH and high CO(2. These prohibitive conditions are physiologically similar to those found in the extracellular spaces of the lung during infection. Here, using immunofluorescence, we have shown that GlcCer localization to the cell surface is significantly increased during growth in these conditions and during infection. We further seek to exploit this localization by treatment with Cerezyme (Cz, a recombinant enzyme that metabolizes GlcCer, as a potential treatment for Cn. Cz treatment was found to reduce the amount of GlcCer in vitro, in cultures, and in Cn cells inhabiting the mouse lung. Treatment with Cz induced a membrane integrity defect in wild type Cn cells similar to Δgcs1. Cz treatment also reduced the in vitro growth of Cn in a dose and condition dependent manner. Finally, Cz treatment was shown to have a protective effect on survival in mice infected with Cn. Taken together, these studies have established the legitimacy of targeting the GlcCer and other related sphingolipid systems in the development of novel therapeutics.

  10. An atomic string model for a screw dislocation in iron: Implications for the development of interatomic potentials

    International Nuclear Information System (INIS)

    Gilbert, M.R.; Dudarev, S.L.; Chiesa, S.; Derlet, P.M.

    2009-01-01

    Thermally activated motion of screw dislocations is the rate-determining mechanism for plastic deformation and fracture of body centred cubic (bcc) metals and alloys. Recent experimental observations by S.G. Roberts' group at Oxford showed that ductile-brittle behaviour of bcc vanadium, tungsten, pure iron, and iron-chromium alloys is controlled by an Arrhenius process in which the energy for thermal activation is proportional to the formation energy for a double kink on a b= 1/2 screw dislocation, where b is the Burgers vector of the dislocation. Interpreting these experimental observations and extending the analysis to the case of irradiated materials requires developing a full quantitative treatment for perfect and kinked screw dislocations. Modelling screw dislocations also presents a challenge for the development of interatomic potentials. Recent density functional theory (DFT) calculations have revealed that the ground-state structure of the core of screw dislocations in all the bcc transition metals is non-degenerate and symmetric, whereas inter-atomic potentials used in molecular dynamics simulations for these metals often predict a degenerate, symmetry-broken core-structure. In this work we show how, by treating the structure of a screw dislocation within a multistring Frenkel-Kontorova model, we can develop a criterion that guarantees the correct symmetric core of the dislocation. Extending this treatment, we find a systematic recipe for constructing Finnis-Sinclair-type potentials that are able, as a matter of routine, produce non-degenerate core structures of 1/2 screw dislocations. Modelling thermally activated mobility of screw dislocations also requires that the transition pathway between stable core positions of a dislocation is accurately reproduced. DFT data indicates that the shape of the 'Peierls energy barrier' is a single-hump curve, including transitional configurations close to the so-called 'hard' structure. Interatomic potentials have, up

  11. Study of local currents in low dimension materials using complex injecting potentials

    Science.gov (United States)

    He, Shenglai; Covington, Cody; Varga, Kálmán

    2018-04-01

    A complex potential is constructed to inject electrons into the conduction band, mimicking electron currents in nanoscale systems. The injected electrons are time propagated until a steady state is reached. The local current density can then be calculated to show the path of the conducting electrons on an atomistic level. The method allows for the calculation of the current density vectors within the medium as a function of energy of the conducting electron. Using this method, we investigate the electron pathway of graphene nanoribbons in various structures, molecular junctions, and black phosphorus nanoribbons. By analyzing the current flow through the structures, we find strong dependence on the structural geometry and the energy of the injected electrons. This method may be of general use in the study of nano-electronic materials and interfaces.

  12. Hybrid Scheme for Modeling Local Field Potentials from Point-Neuron Networks

    DEFF Research Database (Denmark)

    Hagen, Espen; Dahmen, David; Stavrinou, Maria L

    2016-01-01

    on populations of network-equivalent multicompartment neuron models with layer-specific synaptic connectivity, can be used with an arbitrary number of point-neuron network populations, and allows for a full separation of simulated network dynamics and LFPs. We apply the scheme to a full-scale cortical network......With rapidly advancing multi-electrode recording technology, the local field potential (LFP) has again become a popular measure of neuronal activity in both research and clinical applications. Proper understanding of the LFP requires detailed mathematical modeling incorporating the anatomical...... and electrophysiological features of neurons near the recording electrode, as well as synaptic inputs from the entire network. Here we propose a hybrid modeling scheme combining efficient point-neuron network models with biophysical principles underlying LFP generation by real neurons. The LFP predictions rely...

  13. First-principle optimal local pseudopotentials construction via optimized effective potential method

    International Nuclear Information System (INIS)

    Mi, Wenhui; Zhang, Shoutao; Wang, Yanchao; Ma, Yanming; Miao, Maosheng

    2016-01-01

    The local pseudopotential (LPP) is an important component of orbital-free density functional theory, a promising large-scale simulation method that can maintain information on a material’s electron state. The LPP is usually extracted from solid-state density functional theory calculations, thereby it is difficult to assess its transferability to cases involving very different chemical environments. Here, we reveal a fundamental relation between the first-principles norm-conserving pseudopotential (NCPP) and the LPP. On the basis of this relationship, we demonstrate that the LPP can be constructed optimally from the NCPP for a large number of elements using the optimized effective potential method. Specially, our method provides a unified scheme for constructing and assessing the LPP within the framework of first-principles pseudopotentials. Our practice reveals that the existence of a valid LPP with high transferability may strongly depend on the element.

  14. Local agro-industrial by-products with potential use in Ghanaian aquaculture: a review

    DEFF Research Database (Denmark)

    Obirikorang, Kwasi Adu; Amisah, Stephen; Fialor, Simon Cudjoe

    2015-01-01

    plant by-products for use in fish grow-out facilities, particularly in tilapia production, which accounts for over 80 % of aquaculture production. This review thus identifies local agro-industrial byproducts with potential use in fish feeds based on their nutritional composition, total annual production......, competition for and seasonal availability and dynamics of these products as well as prices. The effects of dietary inclusions of these by-products on fish growth and feed utilisation are also reviewed. Based on the published works and other practical information reviewed, these by-products represent huge...... regions of the world where these crops and their resulting by-products are produced in commercial quantities...

  15. Local health department translation processes: potential of machine translation technologies to help meet needs.

    Science.gov (United States)

    Turner, Anne M; Mandel, Hannah; Capurro, Daniel

    2013-01-01

    Limited English proficiency (LEP), defined as a limited ability to read, speak, write, or understand English, is associated with health disparities. Despite federal and state requirements to translate health information, the vast majority of health materials are solely available in English. This project investigates barriers to translation of health information and explores new technologies to improve access to multilingual public health materials. We surveyed all 77 local health departments (LHDs) in the Northwest about translation needs, practices, barriers and attitudes towards machine translation (MT). We received 67 responses from 45 LHDs. Translation of health materials is the principle strategy used by LHDs to reach LEP populations. Cost and access to qualified translators are principle barriers to producing multilingual materials. Thirteen LHDs have used online MT tools. Many respondents expressed concerns about the accuracy of MT. Overall, respondents were positive about its potential use, if low costs and quality could be assured.

  16. Chromatic and Achromatic Spatial Resolution of Local Field Potentials in Awake Cortex.

    Science.gov (United States)

    Jansen, Michael; Li, Xiaobing; Lashgari, Reza; Kremkow, Jens; Bereshpolova, Yulia; Swadlow, Harvey A; Zaidi, Qasim; Alonso, Jose-Manuel

    2015-10-01

    Local field potentials (LFPs) have become an important measure of neuronal population activity in the brain and could provide robust signals to guide the implant of visual cortical prosthesis in the future. However, it remains unclear whether LFPs can detect weak cortical responses (e.g., cortical responses to equiluminant color) and whether they have enough visual spatial resolution to distinguish different chromatic and achromatic stimulus patterns. By recording from awake behaving macaques in primary visual cortex, here we demonstrate that LFPs respond robustly to pure chromatic stimuli and exhibit ∼2.5 times lower spatial resolution for chromatic than achromatic stimulus patterns, a value that resembles the ratio of achromatic/chromatic resolution measured with psychophysical experiments in humans. We also show that, although the spatial resolution of LFP decays with visual eccentricity as is also the case for single neurons, LFPs have higher spatial resolution and show weaker response suppression to low spatial frequencies than spiking multiunit activity. These results indicate that LFP recordings are an excellent approach to measure spatial resolution from local populations of neurons in visual cortex including those responsive to color. © The Author 2014. Published by Oxford University Press.

  17. Multislice Computed Tomography Coronary Angiography at a Local Hospital: Pitfalls and Potential

    Energy Technology Data Exchange (ETDEWEB)

    Kolnes, K.; Velle, Ose H.; Hareide, S.; Hegbom, K.; Wiseth, R. [Volda Hospital (Norway). Depts. of Radiology and Internal Medicine

    2006-09-15

    Purpose: To evaluate whether the favorable results achieved with multislice computed tomography (MSCT) of coronary arteries at larger centers could be paralleled at a local hospital. Material and Methods: Fifty consecutive patients with suspected coronary artery disease scheduled for invasive investigation with quantitative coronary angiography (QCA) at a university hospital underwent MSCT with a 16-slice scanner at a local hospital. Diagnostic accuracy of MSCT for coronary artery disease was assessed using a 16-segment coronary artery model with QCA as the gold standard. Results: Segments with diameter 50% stenosis for the 416 assessable segments were 92%, 82%, 53%, and 98%, respectively. Conclusion: Our beginners' experience demonstrated favorable results regarding sensitivity and negative predictive value. The positive predictive value, however, was unsatisfactory. Calcifications were identified as the most important factor for false-positive results with MSCT. With widespread use of MSCT coronary angiography, there is a risk of recruiting patients without significant coronary artery disease to unnecessary and potentially harmful invasive procedures.

  18. Atomic physics with the scanning tunneling microscope

    International Nuclear Information System (INIS)

    Kleber, M.; Bracher, C.; Riza, M.

    1999-01-01

    Backscattering of atomic beams above a given surface yields information similar to the one obtained from scanning the same surface with a scanning tunneling microscope (STM): In both cases the experimentally accessible quantity is the local density of states (LDOS) n(r,E) of the surface. For the case of backscattering, the LDOS at the turning point of the atom is an important ingredient of the potential between atom and surface. In experiments performed with an STM, the LDOS at the apex of an atomically sharp tip can be determined directly. Probing surfaces locally by an STM allows for the study of basic phenomena in atomic physics, with tunneling of electrons in three dimensions being a central issue

  19. Analysis of tumour-localizing haematoporphyrin derivative by high-performance liquid chromatography and fast-atom bombardment mass spectrometry

    NARCIS (Netherlands)

    Meijers, J. C.; Lim, C. K.; Lawson, A. M.; Peters, T. J.

    1986-01-01

    Reversed-phase chromatography using a MOS-Hypersil (C8) column with methanol-1 M ammonium acetate buffer (pH 4.6) (60:40) as mobile phase has been developed for the isolation of tumour-localizing haematoporphyrin derivative (HPD). The system effectively resolved the diastereoisomers of

  20. Quantum Repeaters and Atomic Ensembles

    DEFF Research Database (Denmark)

    Borregaard, Johannes

    a previous protocol, thereby enabling fast local processing, which greatly enhances the distribution rate. We then move on to describe our work on improving the stability of atomic clocks using entanglement. Entanglement can potentially push the stability of atomic clocks to the so-called Heisenberg limit...... and allows for near-Heisenberg limited stability of atomic clocks. Furthermore, we describe how the operation of a clock can be altered to gain an exponential improvement of the stability even without entanglement. In the next part of the thesis, we describe our work on a novel type of heralded quantum gates...... temperature quantum memories and single photon sources. We have introduced a novel concept of motional averaging, which can be used in room-temperature systems, where fluctuations due to thermal motion is an issue. In particular, we have considered a system based on microcells filled with Cs-atoms, which can...

  1. Determination of the Projected Atomic Potential by Deconvolution of the Auto-Correlation Function of TEM Electron Nano-Diffraction Patterns

    Directory of Open Access Journals (Sweden)

    Liberato De Caro

    2016-11-01

    Full Text Available We present a novel method to determine the projected atomic potential of a specimen directly from transmission electron microscopy coherent electron nano-diffraction patterns, overcoming common limitations encountered so far due to the dynamical nature of electron-matter interaction. The projected potential is obtained by deconvolution of the inverse Fourier transform of experimental diffraction patterns rescaled in intensity by using theoretical values of the kinematical atomic scattering factors. This novelty enables the compensation of dynamical effects typical of transmission electron microscopy (TEM experiments on standard specimens with thicknesses up to a few tens of nm. The projected atomic potentials so obtained are averaged on sample regions illuminated by nano-sized electron probes and are in good quantitative agreement with theoretical expectations. Contrary to lens-based microscopy, here the spatial resolution in the retrieved projected atomic potential profiles is related to the finer lattice spacing measured in the electron diffraction pattern. The method has been successfully applied to experimental nano-diffraction data of crystalline centrosymmetric and non-centrosymmetric specimens achieving a resolution of 65 pm.

  2. Bremsstrahlung in atom-atom collisions

    International Nuclear Information System (INIS)

    Amus'ya, M.Y.; Kuchiev, M.Y.; Solov'ev, A.V.

    1985-01-01

    It is shown that in the collision of a fast atom with a target atom when the frequencies are on the order of the potentials or higher, there arises bremsstrahlung comparable in intensity with the bremsstrahlung emitted by an electron with the same velocity in the field of the target atom. The mechanism by which bremsstrahlung is produced in atom-atom collisions is elucidated. Results of specific calculations of the bremsstrahlung spectra are given for α particles and helium atoms colliding with xenon

  3. MHODE: a local-homogeneity theory for improved source-parameter estimation of potential fields

    Science.gov (United States)

    Fedi, Maurizio; Florio, Giovanni; Paoletti, Valeria

    2015-08-01

    We describe a multihomogeneity theory for source-parameter estimation of potential fields. Similar to what happens for random source models, where the monofractal scaling-law has been generalized into a multifractal law, we propose to generalize the homogeneity law into a multihomogeneity law. This allows a theoretically correct approach to study real-world potential fields, which are inhomogeneous and so do not show scale invariance, except in the asymptotic regions (very near to or very far from their sources). Since the scaling properties of inhomogeneous fields change with the scale of observation, we show that they may be better studied at a set of scales than at a single scale and that a multihomogeneous model is needed to explain its complex scaling behaviour. In order to perform this task, we first introduce fractional-degree homogeneous fields, to show that: (i) homogeneous potential fields may have fractional or integer degree; (ii) the source-distributions for a fractional-degree are not confined in a bounded region, similarly to some integer-degree models, such as the infinite line mass and (iii) differently from the integer-degree case, the fractional-degree source distributions are no longer uniform density functions. Using this enlarged set of homogeneous fields, real-world anomaly fields are studied at different scales, by a simple search, at any local window W, for the best homogeneous field of either integer or fractional-degree, this yielding a multiscale set of local homogeneity-degrees and depth estimations which we call multihomogeneous model. It is so defined a new technique of source parameter estimation (Multi-HOmogeneity Depth Estimation, MHODE), permitting retrieval of the source parameters of complex sources. We test the method with inhomogeneous fields of finite sources, such as faults or cylinders, and show its effectiveness also in a real-case example. These applications show the usefulness of the new concepts, multihomogeneity and

  4. Evaluation of the potential to upgrade the Sandia Atomic Iodine Laser SAIL-1 to higher output energies

    International Nuclear Information System (INIS)

    Riley, M.E.; Palmer, R.E.

    1977-05-01

    The predicted output energy of the Sandia Atomic Iodine Laser SAIL-1 is given for various numbers of preamplifier stages and for various small signal gains in each stage. Additional possibilities for further increasing the output energy are given

  5. Remote Sensing-Based Characterization of Settlement Structures for Assessing Local Potential of District Heat

    Directory of Open Access Journals (Sweden)

    Michael Nast

    2011-07-01

    Full Text Available In Europe, heating of houses and commercial areas is one of the major contributors to greenhouse gas emissions. When considering the drastic impact of an increasing emission of greenhouse gases as well as the finiteness of fossil resources, the usage of efficient and renewable energy generation technologies has to be increased. In this context, small-scale heating networks are an important technical component, which enable the efficient and sustainable usage of various heat generation technologies. This paper investigates how the potential of district heating for different settlement structures can be assessed. In particular, we analyze in which way remote sensing and GIS data can assist the planning of optimized heat allocation systems. In order to identify the best suited locations, a spatial model is defined to assess the potential for small district heating networks. Within the spatial model, the local heat demand and the economic costs of the necessary heat allocation infrastructure are compared. Therefore, a first and major step is the detailed characterization of the settlement structure by means of remote sensing data. The method is developed on the basis of a test area in the town of Oberhaching in the South of Germany. The results are validated through detailed in situ data sets and demonstrate that the model facilitates both the calculation of the required input parameters and an accurate assessment of the district heating potential. The described method can be transferred to other investigation areas with a larger spatial extent. The study underlines the range of applications for remote sensing-based analyses with respect to energy-related planning issues.

  6. Computing wave functions in multichannel collisions with non-local potentials using the R-matrix method

    Science.gov (United States)

    Bonitati, Joey; Slimmer, Ben; Li, Weichuan; Potel, Gregory; Nunes, Filomena

    2017-09-01

    The calculable form of the R-matrix method has been previously shown to be a useful tool in approximately solving the Schrodinger equation in nuclear scattering problems. We use this technique combined with the Gauss quadrature for the Lagrange-mesh method to efficiently solve for the wave functions of projectile nuclei in low energy collisions (1-100 MeV) involving an arbitrary number of channels. We include the local Woods-Saxon potential, the non-local potential of Perey and Buck, a Coulomb potential, and a coupling potential to computationally solve for the wave function of two nuclei at short distances. Object oriented programming is used to increase modularity, and parallel programming techniques are introduced to reduce computation time. We conclude that the R-matrix method is an effective method to predict the wave functions of nuclei in scattering problems involving both multiple channels and non-local potentials. Michigan State University iCER ACRES REU.

  7. Investigation of ZPE and temperature effects on the Eley-Rideal recombination of hydrogen atoms on graphene using a multidimensional graphene-H-H potential

    Science.gov (United States)

    Sizun, M.; Bachellerie, D.; Aguillon, F.; Sidis, V.

    2010-09-01

    We study the Eley-Rideal recombination of H atoms on graphene under the physical conditions of the interstellar medium. Effects of the ZPE motions of the chemisorbed H atom and of the graphene thermal motions are investigated. Classical molecular dynamics calculations undertaken with the multidimensional potential of Bachellerie et al. [Phys. Chem. Chem. Phys. 11 (2009) 2715] are reported. The ZPE effects are the strongest. The closer the collision energy is to the classical reaction threshold the more sizeable the effects. The quantum reaction cross section is also estimated below and above the classical threshold using a capture model.

  8. Determining the true polarity and amplitude of synaptic currents underlying gamma oscillations of local field potentials.

    Directory of Open Access Journals (Sweden)

    Gonzalo Martín-Vázquez

    Full Text Available Fluctuations in successive waves of oscillatory local field potentials (LFPs reflect the ongoing processing of neuron populations. However, their amplitude, polarity and synaptic origin are uncertain due to the blending of electric fields produced by multiple converging inputs, and the lack of a baseline in standard AC-coupled recordings. Consequently, the estimation of underlying currents by laminar analysis yields spurious sequences of inward and outward currents. We devised a combined analytical/experimental approach that is suitable to study laminated structures. The approach was essayed on an experimental oscillatory LFP as the Schaffer-CA1 gamma input in anesthetized rats, and it was verified by parallel processing of model LFPs obtained through a realistic CA1 aggregate of compartmental units. This approach requires laminar LFP recordings and the isolation of the oscillatory input from other converging pathways, which was achieved through an independent component analysis. It also allows the spatial and temporal components of pathway-specific LFPs to be separated. While reconstructed Schaffer-specific LFPs still show spurious inward/outward current sequences, these were clearly stratified into distinct subcellular domains. These spatial bands guided the localized delivery of neurotransmitter blockers in experiments. As expected, only Glutamate but not GABA blockers abolished Schaffer LFPs when applied to the active but not passive subcellular domains of pyramidal cells. The known chemical nature of the oscillatory LFP allowed an empirical offset of the temporal component of Schaffer LFPs, such that following reconstruction they yield only sinks or sources at the appropriate sites. In terms of number and polarity, some waves increased and others decreased proportional to the concomitant inputs in native multisynaptic LFPs. Interestingly, the processing also retrieved the initiation time for each wave, which can be used to discriminate

  9. Wide range local resistance imaging on fragile materials by conducting probe atomic force microscopy in intermittent contact mode

    Energy Technology Data Exchange (ETDEWEB)

    Vecchiola, Aymeric [Laboratoire de Génie électrique et électronique de Paris (GeePs), UMR 8507 CNRS-CentraleSupélec, Paris-Sud and UPMC Universities, 11 rue Joliot-Curie, Plateau de Moulon, 91192 Gif-sur-Yvette (France); Concept Scientific Instruments, ZA de Courtaboeuf, 2 rue de la Terre de Feu, 91940 Les Ulis (France); Unité Mixte de Physique CNRS-Thales UMR 137, 1 avenue Augustin Fresnel, 91767 Palaiseau (France); Chrétien, Pascal; Schneegans, Olivier; Mencaraglia, Denis; Houzé, Frédéric, E-mail: frederic.houze@geeps.centralesupelec.fr [Laboratoire de Génie électrique et électronique de Paris (GeePs), UMR 8507 CNRS-CentraleSupélec, Paris-Sud and UPMC Universities, 11 rue Joliot-Curie, Plateau de Moulon, 91192 Gif-sur-Yvette (France); Delprat, Sophie [Unité Mixte de Physique CNRS-Thales UMR 137, 1 avenue Augustin Fresnel, 91767 Palaiseau (France); UPMC, Université Paris 06, 4 place Jussieu, 75005 Paris (France); Bouzehouane, Karim; Seneor, Pierre; Mattana, Richard [Unité Mixte de Physique CNRS-Thales UMR 137, 1 avenue Augustin Fresnel, 91767 Palaiseau (France); Tatay, Sergio [Molecular Science Institute, University of Valencia, 46980 Paterna (Spain); Geffroy, Bernard [Lab. Physique des Interfaces et Couches minces (PICM), UMR 7647 CNRS-École polytechnique, 91128 Palaiseau (France); Lab. d' Innovation en Chimie des Surfaces et Nanosciences (LICSEN), NIMBE UMR 3685 CNRS-CEA Saclay, 91191 Gif-sur-Yvette (France); and others

    2016-06-13

    An imaging technique associating a slowly intermittent contact mode of atomic force microscopy (AFM) with a home-made multi-purpose resistance sensing device is presented. It aims at extending the widespread resistance measurements classically operated in contact mode AFM to broaden their application fields to soft materials (molecular electronics, biology) and fragile or weakly anchored nano-objects, for which nanoscale electrical characterization is highly demanded and often proves to be a challenging task in contact mode. Compared with the state of the art concerning less aggressive solutions for AFM electrical imaging, our technique brings a significantly wider range of resistance measurement (over 10 decades) without any manual switching, which is a major advantage for the characterization of materials with large on-sample resistance variations. After describing the basics of the set-up, we report on preliminary investigations focused on academic samples of self-assembled monolayers with various thicknesses as a demonstrator of the imaging capabilities of our instrument, from qualitative and semi-quantitative viewpoints. Then two application examples are presented, regarding an organic photovoltaic thin film and an array of individual vertical carbon nanotubes. Both attest the relevance of the technique for the control and optimization of technological processes.

  10. Change in local atomic and chemical bonding structures of Ge2Sb2Te5 alloys by isothermal heat treatment

    International Nuclear Information System (INIS)

    Lim, Woo-Sik; Cho, Sung-June; Lee, Hyun-Yong

    2008-01-01

    In this work, we report evaluation of the atomic-scale phase transformation characteristics in one of the most comprehensively utilized phase change materials today, Ge 2 Sb 2 Te 5 thin film. The phase transformation of Ge 2 Sb 2 Te 5 thin film from amorphous to hexagonal structure via fcc structure was confirmed by XRD measurements. The approximate values of optical energy gap are 0.72 and 0.50 eV, with slopes (B 1/2 ) in the extended absorption region of 5.3 x 10 5 and 10 x 10 5 cm -1 ·eV -1 for the amorphous and fcc-crystalline structures, respectively. In addition, X-ray photoelectron spectroscopy analysis revealed strengthening of the Te-Te bond as well as weakening of the Ge-Te bond during the amorphous-to-crystalline transition. This trend was also observed in extended X-ray absorption fine structure analysis where the Ge metallic bond lengths in the amorphous, fcc, and hexagonal structures were 0.262, 0.280, and 0.290 nm

  11. Diverse effects of distance cutoff and residue interval on the performance of distance-dependent atom-pair potential in protein structure prediction.

    Science.gov (United States)

    Yao, Yuangen; Gui, Rong; Liu, Quan; Yi, Ming; Deng, Haiyou

    2017-12-08

    As one of the most successful knowledge-based energy functions, the distance-dependent atom-pair potential is widely used in all aspects of protein structure prediction, including conformational search, model refinement, and model assessment. During the last two decades, great efforts have been made to improve the reference state of the potential, while other factors that also strongly affect the performance of the potential have been relatively less investigated. Based on different distance cutoffs (from 5 to 22 Å) and residue intervals (from 0 to 15) as well as six different reference states, we constructed a series of distance-dependent atom-pair potentials and tested them on several groups of structural decoy sets collected from diverse sources. A comprehensive investigation has been performed to clarify the effects of distance cutoff and residue interval on the potential's performance. Our results provide a new perspective as well as a practical guidance for optimizing distance-dependent statistical potentials. The optimal distance cutoff and residue interval are highly related with the reference state that the potential is based on, the measurements of the potential's performance, and the decoy sets that the potential is applied to. The performance of distance-dependent statistical potential can be significantly improved when the best statistical parameters for the specific application environment are adopted.

  12. Localization of transient receptor potential ion channels in primary and motile cilia of the female murine reproductive organs

    DEFF Research Database (Denmark)

    Teilmann, Stefan C.; Byskov, Anne Grete; Pedersen, Per Amstrup

    2005-01-01

    We have examined the subcellular localization of transient receptor potential (TRP) ion channels and the potential sensory role of cilia in murine female reproductive organs using confocal laser scanning microscopy analysis on ovary and oviduct tissue sections as well as on primary cultures...... of follicular granulosa cells. We show that the Ca2+ permeable cation channel, polycystin-2, as well as polycystin-1, a receptor that forms a functional protein complex with polycystin 2, distinctively localize to primary cilia emerging from granulosa cells of antral follicles in vivo and in vitro. Both...... polycystins are localized to motile oviduct cilia and this localization is greatly increased upon ovulatory gonadotropic stimulation. Further, the Ca2+ permeable cation channel, TRP vaniloid 4 (TRPV4), localizes to a sub-population of motile cilia on the epithelial cells of the ampulla and isthmus with high...

  13. Local field potential correlates of auditory working memory in primate dorsal temporal pole.

    Science.gov (United States)

    Bigelow, James; Ng, Chi-Wing; Poremba, Amy

    2016-06-01

    Dorsal temporal pole (dTP) is a cortical region at the rostral end of the superior temporal gyrus that forms part of the ventral auditory object processing pathway. Anatomical connections with frontal and medial temporal areas, as well as a recent single-unit recording study, suggest this area may be an important part of the network underlying auditory working memory (WM). To further elucidate the role of dTP in auditory WM, local field potentials (LFPs) were recorded from the left dTP region of two rhesus macaques during an auditory delayed matching-to-sample (DMS) task. Sample and test sounds were separated by a 5-s retention interval, and a behavioral response was required only if the sounds were identical (match trials). Sensitivity of auditory evoked responses in dTP to behavioral significance and context was further tested by passively presenting the sounds used as auditory WM memoranda both before and after the DMS task. Average evoked potentials (AEPs) for all cue types and phases of the experiment comprised two small-amplitude early onset components (N20, P40), followed by two broad, large-amplitude components occupying the remainder of the stimulus period (N120, P300), after which a final set of components were observed following stimulus offset (N80OFF, P170OFF). During the DMS task, the peak amplitude and/or latency of several of these components depended on whether the sound was presented as the sample or test, and whether the test matched the sample. Significant differences were also observed among the DMS task and passive exposure conditions. Comparing memory-related effects in the LFP signal with those obtained in the spiking data raises the possibility some memory-related activity in dTP may be locally produced and actively generated. The results highlight the involvement of dTP in auditory stimulus identification and recognition and its sensitivity to the behavioral significance of sounds in different contexts. This article is part of a Special

  14. Atom probe tomography of a commercial light emitting diode

    International Nuclear Information System (INIS)

    Larson, D J; Prosa, T J; Olson, D; Lawrence, D; Clifton, P H; Kelly, T F; Lefebvre, W

    2013-01-01

    The atomic-scale analysis of a commercial light emitting diode device purchased at retail is demonstrated using a local electrode atom probe. Some of the features are correlated with transmission electron microscopy imaging. Subtle details of the structure that are revealed have potential significance for the design and performance of this device

  15. Localisation of the subthalamic nucleus in Parkinson's disease with neural beta and gamma activity of local field potentials

    NARCIS (Netherlands)

    Verhagen, R.; Zwartjes - de Klerk, D.G.M; Heida, Tjitske; Contarino, M.F.; de Bie, R.M.A.; van den Munckhof, P; Schuurman, P.R.; Martens, H.C.F.; Veltink, Petrus H.; Bour, L.J.

    2013-01-01

    To evaluate the nature of oscillatory activity in the subthalamic nucleus (STN) by means of intraoperative local field potential (LFP) recordings, its relationship with microelectrode recordings (MER) and its potential use to locate the STN and its sensorimotor sub-area in patients with Parkinson’s

  16. Presolvated Electron Reactions with Methyl Acetoacetate: Electron Localization, Proton-Deuteron Exchange, and H-Atom Abstraction

    Directory of Open Access Journals (Sweden)

    Alex Petrovici

    2014-09-01

    Full Text Available Radiation-produced electrons initiate various reaction processes that are important to radiation damage to biomolecules. In this work, the site of attachment of the prehydrated electrons with methyl acetoacetate (MAA, CH3-CO-CH2-COOCH3 at 77 K and subsequent reactions of the anion radical (CH3-CO•−-CH2-COOCH3 in the 77 to ca. 170 K temperature range have been investigated in homogeneous H2O and D2O aqueous glasses by electron spin resonance (ESR spectroscopy. At 77 K, the prehydrated electron attaches to MAA forming the anion radical in which the electron is delocalized over the two carbonyl groups. This species readily protonates to produce the protonated electron adduct radical CH3-C(•OH-CH2-COOCH3. The ESR spectrum of CH3-C(•OH-CH2-COOCH3 in H2O shows line components due to proton hyperfine couplings of the methyl and methylene groups. Whereas, the ESR spectrum of CH3-C(•OH-CH2-COOCH3 in D2O glass shows only the line components due to proton hyperfine couplings of CH3 group. This is expected since the methylene protons in MAA are readily exchangeable in D2O. On stepwise annealing to higher temperatures (ca. 150 to 170 K, CH3-C(•OH-CH2-COOCH3 undergoes bimolecular H-atom abstraction from MAA to form the more stable radical, CH3-CO-CH•-COOCH3. Theoretical calculations using density functional theory (DFT support the radical assignments.

  17. Presolvated electron reactions with methyl acetoacetate: electron localization, proton-deuteron exchange, and H-atom abstraction.

    Science.gov (United States)

    Petrovici, Alex; Adhikary, Amitava; Kumar, Anil; Sevilla, Michael D

    2014-09-01

    Radiation-produced electrons initiate various reaction processes that are important to radiation damage to biomolecules. In this work, the site of attachment of the prehydrated electrons with methyl acetoacetate (MAA, CH3-CO-CH2-COOCH3) at 77 K and subsequent reactions of the anion radical (CH3-CO•--CH2-COOCH3) in the 77 to ca. 170 K temperature range have been investigated in homogeneous H2O and D2O aqueous glasses by electron spin resonance (ESR) spectroscopy. At 77 K, the prehydrated electron attaches to MAA forming the anion radical in which the electron is delocalized over the two carbonyl groups. This species readily protonates to produce the protonated electron adduct radical CH3-C(•)OH-CH2-COOCH3. The ESR spectrum of CH3-C(•)OH-CH2-COOCH3 in H2O shows line components due to proton hyperfine couplings of the methyl and methylene groups. Whereas, the ESR spectrum of CH3-C(•)OH-CH2-COOCH3 in D2O glass shows only the line components due to proton hyperfine couplings of CH3 group. This is expected since the methylene protons in MAA are readily exchangeable in D2O. On stepwise annealing to higher temperatures (ca. 150 to 170 K), CH3-C(•)OH-CH2-COOCH3 undergoes bimolecular H-atom abstraction from MAA to form the more stable radical, CH3-CO-CH•-COOCH3. Theoretical calculations using density functional theory (DFT) support the radical assignments.

  18. Linear distributed source modeling of local field potentials recorded with intra-cortical electrode arrays.

    Directory of Open Access Journals (Sweden)

    Rikkert Hindriks

    Full Text Available Planar intra-cortical electrode (Utah arrays provide a unique window into the spatial organization of cortical activity. Reconstruction of the current source density (CSD underlying such recordings, however, requires "inverting" Poisson's equation. For inter-laminar recordings, this is commonly done by the CSD method, which consists in taking the second-order spatial derivative of the recorded local field potentials (LFPs. Although the CSD method has been tremendously successful in mapping the current generators underlying inter-laminar LFPs, its application to planar recordings is more challenging. While for inter-laminar recordings the CSD method seems reasonably robust against violations of its assumptions, is it unclear as to what extent this holds for planar recordings. One of the objectives of this study is to characterize the conditions under which the CSD method can be successfully applied to Utah array data. Using forward modeling, we find that for spatially coherent CSDs, the CSD method yields inaccurate reconstructions due to volume-conducted contamination from currents in deeper cortical layers. An alternative approach is to "invert" a constructed forward model. The advantage of this approach is that any a priori knowledge about the geometrical and electrical properties of the tissue can be taken into account. Although several inverse methods have been proposed for LFP data, the applicability of existing electroencephalographic (EEG and magnetoencephalographic (MEG inverse methods to LFP data is largely unexplored. Another objective of our study therefore, is to assess the applicability of the most commonly used EEG/MEG inverse methods to Utah array data. Our main conclusion is that these inverse methods provide more accurate CSD reconstructions than the CSD method. We illustrate the inverse methods using event-related potentials recorded from primary visual cortex of a macaque monkey during a motion discrimination task.

  19. Computing the Local Field Potential (LFP) from Integrate-and-Fire Network Models

    Science.gov (United States)

    Cuntz, Hermann; Lansner, Anders; Panzeri, Stefano; Einevoll, Gaute T.

    2015-01-01

    Leaky integrate-and-fire (LIF) network models are commonly used to study how the spiking dynamics of neural networks changes with stimuli, tasks or dynamic network states. However, neurophysiological studies in vivo often rather measure the mass activity of neuronal microcircuits with the local field potential (LFP). Given that LFPs are generated by spatially separated currents across the neuronal membrane, they cannot be computed directly from quantities defined in models of point-like LIF neurons. Here, we explore the best approximation for predicting the LFP based on standard output from point-neuron LIF networks. To search for this best “LFP proxy”, we compared LFP predictions from candidate proxies based on LIF network output (e.g, firing rates, membrane potentials, synaptic currents) with “ground-truth” LFP obtained when the LIF network synaptic input currents were injected into an analogous three-dimensional (3D) network model of multi-compartmental neurons with realistic morphology, spatial distributions of somata and synapses. We found that a specific fixed linear combination of the LIF synaptic currents provided an accurate LFP proxy, accounting for most of the variance of the LFP time course observed in the 3D network for all recording locations. This proxy performed well over a broad set of conditions, including substantial variations of the neuronal morphologies. Our results provide a simple formula for estimating the time course of the LFP from LIF network simulations in cases where a single pyramidal population dominates the LFP generation, and thereby facilitate quantitative comparison between computational models and experimental LFP recordings in vivo. PMID:26657024

  20. Computing the Local Field Potential (LFP from Integrate-and-Fire Network Models.

    Directory of Open Access Journals (Sweden)

    Alberto Mazzoni

    2015-12-01

    Full Text Available Leaky integrate-and-fire (LIF network models are commonly used to study how the spiking dynamics of neural networks changes with stimuli, tasks or dynamic network states. However, neurophysiological studies in vivo often rather measure the mass activity of neuronal microcircuits with the local field potential (LFP. Given that LFPs are generated by spatially separated currents across the neuronal membrane, they cannot be computed directly from quantities defined in models of point-like LIF neurons. Here, we explore the best approximation for predicting the LFP based on standard output from point-neuron LIF networks. To search for this best "LFP proxy", we compared LFP predictions from candidate proxies based on LIF network output (e.g, firing rates, membrane potentials, synaptic currents with "ground-truth" LFP obtained when the LIF network synaptic input currents were injected into an analogous three-dimensional (3D network model of multi-compartmental neurons with realistic morphology, spatial distributions of somata and synapses. We found that a specific fixed linear combination of the LIF synaptic currents provided an accurate LFP proxy, accounting for most of the variance of the LFP time course observed in the 3D network for all recording locations. This proxy performed well over a broad set of conditions, including substantial variations of the neuronal morphologies. Our results provide a simple formula for estimating the time course of the LFP from LIF network simulations in cases where a single pyramidal population dominates the LFP generation, and thereby facilitate quantitative comparison between computational models and experimental LFP recordings in vivo.