WorldWideScience

Sample records for united atomic charge

  1. First-Principles United Atom Force Field for the Ionic Liquid BMIM(+)BF4(-): An Alternative to Charge Scaling.

    Science.gov (United States)

    Son, Chang Yun; McDaniel, Jesse G; Schmidt, J R; Cui, Qiang; Yethiraj, Arun

    2016-04-14

    Molecular dynamics study of ionic liquids (ILs) is a challenging task. While accurate fully polarizable atomistic models exist, they are computationally too demanding for routine use. Most nonpolarizable atomistic models predict diffusion constants that are much lower than experiment. Scaled charge atomistic models are cost-effective and give good results for single component ILs but are in qualitative error for the phase behavior of mixtures, due to inaccurate prediction of the IL cohesive energy. In this work, we present an alternative approach for developing computationally efficient models that importantly preserves both the correct dynamics and cohesive energy of the IL. Employing a "top-down" approach, a hierarchy of coarse-grained models for BMIM(+)BF4(-) are developed by systematically varying the polarization/atomic resolution of the distinct functional groups. Parametrization is based on symmetry-adapted perturbation theory (SAPT) calculations involving the homomolecular species; all cross interactions are obtained from mixing rules, and there are no adjustable parameters. We find that enhanced dynamics from a united-atom description counteracts the effect of reduced polarization, enabling computationally efficient models that exhibit quantitative agreement with experiment for both static and dynamic properties. We give explicit suggestions for reduced-description models that are computationally more efficient, more accurate, and more fundamentally sound than existing nonpolarizable atomistic models.

  2. Charge Qubit-Atom Hybrid

    CERN Document Server

    Yu, Deshui; Hufnagel, C; Kwek, L C; Amico, Luigi; Dumke, R

    2016-01-01

    We investigate a novel hybrid system of a superconducting charge qubit interacting directly with a single neutral atom via electric dipole coupling. Interfacing of the macroscopic superconducting circuit with the microscopic atomic system is accomplished by varying the gate capacitance of the charge qubit. To achieve strong interaction, we employ two Rydberg states with an electric-dipole-allowed transition, which alters the polarizability of the dielectric medium of the gate capacitor. Sweeping the gate voltage with different rates leads to a precise control of hybrid quantum states. Furthermore, we show a possible implementation of a universal two-qubit gate.

  3. Bonding charge density from atomic perturbations.

    Science.gov (United States)

    Wang, Yi; Wang, William Yi; Chen, Long-Qing; Liu, Zi-Kui

    2015-05-15

    Charge transfer among individual atoms is the key concept in modern electronic theory of chemical bonding. In this work, we present a first-principles approach to calculating the charge transfer. Based on the effects of perturbations of an individual atom or a group of atoms on the electron charge density, we determine unambiguously the amount of electron charge associated with a particular atom or a group of atoms. We computed the topological electron loss versus gain using ethylene, graphene, MgO, and SrTiO3 as examples. Our results verify the nature of chemical bonds in these materials at the atomic level.

  4. Predicting the stability of atom-like and molecule-like unit-charge Coulomb three-particle systems

    Energy Technology Data Exchange (ETDEWEB)

    King, Andrew W.; Herlihy, Patrick E.; Cox, Hazel, E-mail: h.cox@sussex.ac.uk [Department of Chemistry, University of Sussex, Falmer, Brighton BN1 9QJ (United Kingdom)

    2014-07-28

    Non-relativistic quantum chemical calculations of the particle mass, m{sub 2}{sup ±}, corresponding to the dissociation threshold in a range of Coulomb three-particle systems of the form (m{sub 1}{sup ±}m{sub 2}{sup ±}m{sub 3}{sup ∓}), are performed variationally using a series solution method with a Laguerre-based wavefunction. These masses are used to calculate an accurate stability boundary, i.e., the line that separates the stability domain from the instability domains, in a reciprocal mass fraction ternary diagram. This result is compared to a lower bound to the stability domain derived from symmetric systems and reveals the importance of the asymmetric (mass-symmetry breaking) terms in the Hamiltonian at dissociation. A functional fit to the stability boundary data provides a simple analytical expression for calculating the minimum mass of a third particle required for stable binding to a two-particle system, i.e., for predicting the bound state stability of any unit-charge three-particle system.

  5. Problems with Accurate Atomic Lfetime Measurements of Multiply Charged Ions

    Energy Technology Data Exchange (ETDEWEB)

    Trabert, E

    2009-02-19

    A number of recent atomic lifetime measurements on multiply charged ions have reported uncertainties lower than 1%. Such a level of accuracy challenges theory, which is a good thing. However, a few lessons learned from earlier precision lifetime measurements on atoms and singly charged ions suggest to remain cautious about the systematic errors of experimental techniques.

  6. Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

    Science.gov (United States)

    Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

    1992-01-01

    The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

  7. Quarks with unit charge: a search for anomalous hydrogen.

    Science.gov (United States)

    Muller, R A; Alvarez, L W; Holley, W R; Stephenson, E J

    1977-04-29

    Quarks of charge +1 and other anomalous hydrogen have been sought by using the 88-inch cyclotron at Berkeley as a high-energy mass spectrometer, with natural hydrogen and deuterium as the sources of ions. No quarks were observed, and limits were placed on their ratio to protons on the earth that vary from < 2 x 10(-19)for high masses (3 to 8.2 atomic mass units) to 10(-13) for the lowest masses (< (1/3) atomic mass unit).

  8. Characterization of an atomic hydrogen source for charge exchange experiments

    Science.gov (United States)

    Leutenegger, M. A.; Beiersdorfer, P.; Betancourt-Martinez, G. L.; Brown, G. V.; Hell, N.; Kelley, R. L.; Kilbourne, C. A.; Magee, E. W.; Porter, F. S.

    2016-11-01

    We characterized the dissociation fraction of a thermal dissociation atomic hydrogen source by injecting the mixed atomic and molecular output of the source into an electron beam ion trap containing highly charged ions and recording the x-ray spectrum generated by charge exchange using a high-resolution x-ray calorimeter spectrometer. We exploit the fact that the charge exchange state-selective capture cross sections are very different for atomic and molecular hydrogen incident on the same ions, enabling a clear spectroscopic diagnostic of the neutral species.

  9. Characterization of an atomic hydrogen source for charge exchange experiments

    Energy Technology Data Exchange (ETDEWEB)

    Leutenegger, M. A. [NASA Goddard Space Flight Center, Code 662, Greenbelt, Maryland 20771 (United States); CRESST/University of Maryland Baltimore County, 1000 Hilltop Circle, Baltimore, Maryland 21250 (United States); Beiersdorfer, P.; Brown, G. V.; Magee, E. W. [Lawrence Livermore National Laboratory, 7000 East Ave., Livermore, California 94550 (United States); Betancourt-Martinez, G. L. [NASA Goddard Space Flight Center, Code 662, Greenbelt, Maryland 20771 (United States); University of Maryland College Park, College Park, Maryland 20742 (United States); Hell, N. [Lawrence Livermore National Laboratory, 7000 East Ave., Livermore, California 94550 (United States); Dr. Karl-Remeis-Sternwarte and ECAP, FAU Erlangen-Nürnberg, Sternwartstr. 7, 96049 Bamberg (Germany); Kelley, R. L.; Kilbourne, C. A.; Porter, F. S. [NASA Goddard Space Flight Center, Code 662, Greenbelt, Maryland 20771 (United States)

    2016-11-15

    We characterized the dissociation fraction of a thermal dissociation atomic hydrogen source by injecting the mixed atomic and molecular output of the source into an electron beam ion trap containing highly charged ions and recording the x-ray spectrum generated by charge exchange using a high-resolution x-ray calorimeter spectrometer. We exploit the fact that the charge exchange state-selective capture cross sections are very different for atomic and molecular hydrogen incident on the same ions, enabling a clear spectroscopic diagnostic of the neutral species.

  10. a Movable Charging Unit for Green Mobility

    Science.gov (United States)

    ElBanhawy, E. Y.; Nassar, K.

    2013-05-01

    Battery swapping of electric vehicles (EVs) matter appears to be the swiftest and most convenient to users. The existence of swapping stations increases the feasibility of distributed energy storage via the electric grid. However, it is a cost-prohibitive way of charging. Early adaptors' preferences of /perceptions about EV system in general, has its inflectional effects on potential users hence the market penetration level. Yet, the charging matter of electric batteries worries the users and puts more pressure on them with the more rigorous planning-ahead they have to make prior to any trip. This paper presents a distinctive way of charging. It aims at making the overall charging process at ease. From a closer look into the literature, most of EVs' populations depend on domestic charge. Domestic charging gives them more confidence and increases the usability factor of the EV system. Nevertheless, they still need to count on the publically available charging points to reach their destination(s). And when it comes to multifamily residences, it becomes a thorny problem as these apartments do not have a room for charging outlets. Having said the irritating charging time needed to fatten the batteries over the day and the minimal average mileage drove daily, hypothetically, home delivery charging (Movable Charging Unit-MCU) would be a stupendous solution. The paper discusses the integration of shortest path algorithm problem with the information about EV users within a metropolitan area, developing an optimal route for a charging unit. This MCU delivers charging till homes whether by swapping batteries or by fast charging facility. Information about users is to be provided by the service provider of the neighbourhood, which includes charging patterns (timing, power capacity). This problem lies under the shortest path algorithms problem. It provides optimal route of charging that in return shall add more reliability and usability values and alleviate the charging

  11. Deuteron charge radius from spectroscopy data in atomic deuterium

    CERN Document Server

    Pohl, Randolf; Udem, Thomas; Antognini, Aldo; Beyer, Axel; Fleurbaey, Hélène; Grinin, Alexey; Hänsch, Theodor W; Julien, Lucile; Kottmann, Franz; Krauth, Julian J; Maisenbacher, Lothar; Matveev, Arthur; Biraben, François

    2016-01-01

    We give a pedagogical description of the method to extract the charge radii and Rydberg constant from laser spectroscopy in regular hydrogen (H) and deuterium (D) atoms, that is part of the CODATA least-squares adjustment of the fundamental physical constants. We give a deuteron charge radius from D spectroscopy alone of 2.1415(45) fm. This value is independent of the proton charge radius, and five times more accurate than the value found in the CODATA Adjustment 10.

  12. Collisions of Rydberg Atoms with Charged Particles

    Science.gov (United States)

    MacAdam, Keith B.

    2000-10-01

    The long range of Coulomb interactions, together with the large size, long radiative lifetimes and high state densities of highly excited Rydberg atoms, results in inelastic collision cross sections of prodigious size -- often large enough to outweigh small number densities in astrophysica and cool laboratory plasmas -- and in other unusual features. This talk will provide: (a) a brief survey of the significant features of collisions between electron or positive ions and state-selected Rydberg atoms and of recent experiments( O. Makarov and K.B. MacAdam, Phys. Rev. A 60), 2131-8 (1999); and K.B. MacAdam, J.C. Day and D.M. Homan, Comm. At. Mol. Phys./Comm. Mod. Phys. 1(2), Part D, 57-73 (1999). to investigate them; (b) an introduction to some of the special techniques that have been developed(J.L. Horn, D.M. Homan, C.S. Hwang, W.L. Fuqua III and K.B. MacAdam, Rev. Sci. Instrum. 69), 4086-93 (1998). for preparation, manipulation and detection of Rydberg atoms; and (c) a glimpse at new directions in Rydberg atom collision research.

  13. Atomic physics with highly charged ions

    Energy Technology Data Exchange (ETDEWEB)

    Richard, P.

    1991-08-01

    This report discusses: One electron outer shell processes in fast ion-atom collisions; role of electron-electron interaction in two-electron processes; multi-electron processes at low energy; multi-electron processes at high energy; inner shell processes; molecular fragmentation studies; theory; and, JRM laboratory operations.

  14. Atomic arrangement and charge distribution in YBCO tilt grain boundaries

    Science.gov (United States)

    Bording, J. K.; Halley, J. W.; Zhu, Y.

    2005-03-01

    It is well known that the critical current, Jc, in high-Tc superconductors is reduced at grain boundaries. Recent high resolution holography experiments show the [100] tilt grain boundaries in YBa2Cu3O7-x to have an excess negative charge localized at the boundary dislocation core. Upon doping with Ca, this charge is reduced and the critical current increased. To shed light on this behavior at an atomic scale, we carried out Tight Binding (TB) calculations of these boundaries. Our TB scheme is charge self consistent to allow charge transfer typical for ionic materials. We present the arrangement of atoms and charge in YBCO tilt grain boundaries as determined by a combination of TB calculations, recent high resolution Scanning Transmission Electron Microscopy and Electron Energy Loss Spectroscopy measurements.

  15. Atomic, molecular, and optical physics charged particles

    CERN Document Server

    Dunning, F B

    1995-01-01

    With this volume, Methods of Experimental Physics becomes Experimental Methods in the Physical Sciences, a name change which reflects the evolution of todays science. This volume is the first of three which will provide a comprehensive treatment of the key experimental methods of atomic, molecular, and optical physics; the three volumes as a set will form an excellent experimental handbook for the field. The wide availability of tunable lasers in the pastseveral years has revolutionized the field and lead to the introduction of many new experimental methods that are covered in these volumes. Traditional methods are also included to ensure that the volumes will be a complete reference source for the field.

  16. Nonradiative charge transfer in collisions of protons with rubidium atoms

    Institute of Scientific and Technical Information of China (English)

    Yan Ling-Ling; Qu Yi-Zhi; Liu Chun-Hua; Zhang Yu; Wang Jian-Guo; Buenker Robert J

    2012-01-01

    The nonradiative charge-transfer cross sections for protons colliding with Rb(5s) atoms are calculated by using the quantum-mechanical molecularorbital close-coupling method in an energy range of 10-3 keV 10 keV.The total and state-selective charge-transfer cross sections are in good agreement with the experimental data in the relatively low energy region.The importance of rotational coupling for chargetransfer process is stressed.Compared with the radiative charge-transfer process,nonradiative charge transfer is a dominant mechanism at energies above 15 eV.The resonance structures of state-selective charge-transfer cross sections arising from the competition among channels are analysed in detail.The radiative and nonradiative charge-transfer rate coefficients from low to high temperature are presented.

  17. X-ray emission from charge exchange of highly-charged ions in atoms and molecules

    Science.gov (United States)

    Greenwood, J. B.; Williams, I. D.; Smith, S. J.; Chutjian, A.

    2000-01-01

    Charge exchange followed by radiative stabilization are the main processes responsible for the recent observations of X-ray emission from comets in their approach to the Sun. A new apparatus was constructed to measure, in collisions of HCIs with atoms and molecules, (a) absolute cross sections for single and multiple charge exchange, and (b) normalized X-ray emission cross sections.

  18. NIC atomic operation unit with caching and bandwidth mitigation

    Science.gov (United States)

    Hemmert, Karl Scott; Underwood, Keith D.; Levenhagen, Michael J.

    2016-03-01

    A network interface controller atomic operation unit and a network interface control method comprising, in an atomic operation unit of a network interface controller, using a write-through cache and employing a rate-limiting functional unit.

  19. MULTIPLY CHARGED IONS COLLISIONS WITH ATOMS INTO EXCITED STATES

    Institute of Scientific and Technical Information of China (English)

    PanGuangyan

    1990-01-01

    The emission spectra in collisions between Ions and Atoms have been measured by an Optical Multichannel Analysis System (OMA).The experimental results demonstrate that there are two channels of excitation in collision between single charged ions and atoms and three channels of excitation in collision between double charged ions and atoms.Emission cross cestions and excitation cross sections have been obtained.K.Kadota et al and R.Shingal et al suggested that,under the appropriate conditions,the H42+-Li and He2++Na collision systems can be used efficiently to produce a laser of Lyman-α(30,4nm) and Lyman-β(25.6nm)lines via cascade to He+(2P)state.

  20. 77 FR 60005 - Schedule of Charges Outside the United States

    Science.gov (United States)

    2012-10-01

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF TRANSPORTATION Federal Aviation Administration Schedule of Charges Outside the United States AGENCY: Federal Aviation... of charges for services of FAA Flight Standards Aviation Safety Inspectors outside the United...

  1. Atomic physics with highly charged ions. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    Richard, P.

    1994-08-01

    The study of inelastic collision phenomena with highly charged projectile ions and the interpretation of spectral features resulting from these collisions remain as the major focal points in the atomic physics research at the J.R. Macdonald Laboratory, Kansas State University, Manhattan, Kansas. The title of the research project, ``Atomic Physics with Highly Charged Ions,`` speaks to these points. The experimental work in the past few years has divided into collisions at high velocity using the primary beams from the tandem and LINAC accelerators and collisions at low velocity using the CRYEBIS facility. Theoretical calculations have been performed to accurately describe inelastic scattering processes of the one-electron and many-electron type, and to accurately predict atomic transition energies and intensities for x rays and Auger electrons. Brief research summaries are given for the following: (1) electron production in ion-atom collisions; (2) role of electron-electron interactions in two-electron processes; (3) multi-electron processes; (4) collisions with excited, aligned, Rydberg targets; (5) ion-ion collisions; (6) ion-molecule collisions; (7) ion-atom collision theory; and (8) ion-surface interactions.

  2. A compact source for bunches of singly charged atomic ions

    Science.gov (United States)

    Murböck, T.; Schmidt, S.; Andelkovic, Z.; Birkl, G.; Nörtershäuser, W.; Vogel, M.

    2016-04-01

    We have built, operated, and characterized a compact ion source for low-energy bunches of singly charged atomic ions in a vacuum beam line. It is based on atomic evaporation from an electrically heated oven and ionization by electron impact from a heated filament inside a grid-based ionization volume. An adjacent electrode arrangement is used for ion extraction and focusing by applying positive high-voltage pulses to the grid. The method is particularly suited for experimental environments which require low electromagnetic noise. It has proven simple yet reliable and has been used to produce μs-bunches of up to 106 Mg+ ions at a repetition rate of 1 Hz. We present the concept, setup and characterizing measurements. The instrument has been operated in the framework of the SpecTrap experiment at the HITRAP facility at GSI/FAIR to provide Mg+ ions for sympathetic cooling of highly charged ions by laser-cooled 24Mg+.

  3. Charge, neutron, and weak size of the atomic nucleus

    CERN Document Server

    Hagen, G; Forssén, C; Jansen, G R; Nazarewicz, W; Papenbrock, T; Wendt, K A; Bacca, S; Barnea, N; Carlsson, B; Drischler, C; Hebeler, K; Hjorth-Jensen, M; Miorelli, M; Orlandini, G; Schwenk, A; Simonis, J

    2015-01-01

    What is the size of the atomic nucleus? This deceivably simple question is difficult to answer. While the electric charge distributions in atomic nuclei were measured accurately already half a century ago, our knowledge of the distribution of neutrons is still deficient. In addition to constraining the size of atomic nuclei, the neutron distribution also impacts the number of nuclei that can exist and the size of neutron stars. We present an ab initio calculation of the neutron distribution of the neutron-rich nucleus $^{48}$Ca. We show that the neutron skin (difference between radii of neutron and proton distributions) is significantly smaller than previously thought. We also make predictions for the electric dipole polarizability and the weak form factor; both quantities are currently targeted by precision measurements. Based on ab initio results for $^{48}$Ca, we provide a constraint on the size of a neutron star.

  4. Proximity effects in cold gases of multiply charged atoms (Review)

    Science.gov (United States)

    Chikina, I.; Shikin, V.

    2016-07-01

    Possible proximity effects in gases of cold, multiply charged atoms are discussed. Here we deal with rarefied gases with densities nd of multiply charged (Z ≫ 1) atoms at low temperatures in the well-known Thomas-Fermi (TF) approximation, which can be used to evaluate the statistical properties of single atoms. In order to retain the advantages of the TF formalism, which is successful for symmetric problems, the external boundary conditions accounting for the finiteness of the density of atoms (donors), nd ≠ 0, are also symmetrized (using a spherical Wigner-Seitz cell) and formulated in a standard way that conserves the total charge within the cell. The model shows that at zero temperature in a rarefied gas of multiply charged atoms there is an effective long-range interaction Eproxi(nd), the sign of which depends on the properties of the outer shells of individual atoms. The long-range character of the interaction Eproxi is evaluated by comparing it with the properties of the well-known London dispersive attraction ELond(nd) interaction in gases. For the noble gases argon, krypton, and xenon Eproxi>0 and for the alkali and alkaline-earth elements Eproxi neutral complexes into charged fragments. This phenomenon appears consistently in the TF theory through the temperature dependence of the different versions of Eproxi. The anomaly in the thermal proximity effect shows up in the following way: for T ≠ 0 there is no equilibrium solution of TS statistics for single multiply charged atoms in a vacuum when the effect is present. Instability is suppressed in a Wigner-Seitz model under the assumption that there are no electron fluxes through the outer boundary R3 ∝ n-1d of a Wigner-Seitz cell. Eproxi corresponds to the definition of the correlation energy in a gas of interacting particles. This review is written so as to enable comparison of the results of the TF formalism with the standard assumptions of the correlation theory for classical plasmas. The classic

  5. Atomic charges for modeling metal–organic frameworks: Why and how

    Energy Technology Data Exchange (ETDEWEB)

    Hamad, Said, E-mail: said@upo.es; Balestra, Salvador R.G.; Bueno-Perez, Rocio; Calero, Sofia; Ruiz-Salvador, A. Rabdel

    2015-03-15

    Atomic partial charges are parameters of key importance in the simulation of Metal–Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly than van der Waals interactions. But despite its relevance, there is no method to unambiguously assign charges to each atom, since atomic charges are not quantum observables. There are several methods that allow the calculation of atomic charges, most of them starting from the electronic wavefunction or the electronic density or the system, as obtained with quantum mechanics calculations. In this work, we describe the most common methods employed to calculate atomic charges in MOFs. In order to show the influence that even small variations of structure have on atomic charges, we present the results that we obtained for DMOF-1. We also discuss the effect that small variations of atomic charges have on the predicted structural properties of IRMOF-1. - Graphical abstract: We review the different method with which to calculate atomic partial charges that can be used in force field-based calculations. We also present two examples that illustrate the influence of the geometry on the calculated charges and the influence of the charges on structural properties. - Highlights: • The choice of atomic charges is crucial in modeling adsorption and diffusion in MOFs. • Methods for calculating atomic charges in MOFs are reviewed. • We discuss the influence of the framework geometry on the calculated charges. • We discuss the influence of the framework charges on structural the properties.

  6. Electronic transitions in highly charged ion-atom collisions

    Science.gov (United States)

    Schmidt-Böcking, H.; Ullrich, J.; Schuch, R.; Olson, R. E.; Dörner, R.

    1989-09-01

    Three different aspects of electronic transitions in fast, highly charged ion-atom collisions are discussed. First, experimental data and n-CTMC calculations for differential multiple ionization cross sections of 1.4 {MeV}/{u} U 32+on rare gas atoms are presented. It is shown that the electronic motion has a dramatic influence on the kinematics of the emitted particles (in particular the nuclei). The possibility is discussed to measure in fast ionizing processes by a recoil ion-projectile coincidence technique the internal sum momentum of "electron clusters" in atoms. This new "technique" opens a new field of atomic structure research at high-energy heavy-ion accelerators. Second, the use of the H-like heavy ions as projectiles is discussed to measure, through observable interference structures, static and dynamic properties of transiently formed superheavy quasimolecular systems. Third, the "ancient" gas target-solid target difference in the impact-parameter dependence of K-shell ionization in nearly symmetric ion-atom collisions is presented. This severe discrepancy between gas and solid still remains an unsolved fundamental problem in the field of inner-shell ionization in the MO regime.

  7. Artificial charge-modulationin atomic-scale perovskite titanate superlattices.

    Science.gov (United States)

    Ohtomo, A; Muller, D A; Grazul, J L; Hwang, H Y

    2002-09-26

    The nature and length scales of charge screening in complex oxides are fundamental to a wide range of systems, spanning ceramic voltage-dependent resistors (varistors), oxide tunnel junctions and charge ordering in mixed-valence compounds. There are wide variations in the degree of charge disproportionation, length scale, and orientation in the mixed-valence compounds: these have been the subject of intense theoretical study, but little is known about the microscopic electronic structure. Here we have fabricated an idealized structure to examine these issues by growing atomically abrupt layers of LaTi(3+)O(3) embedded in SrTi(4+)O(3). Using an atomic-scale electron beam, we have observed the spatial distribution of the extra electron on the titanium sites. This distribution results in metallic conductivity, even though the superlattice structure is based on two insulators. Despite the chemical abruptness of the interfaces, we find that a minimum thickness of five LaTiO(3) layers is required for the centre titanium site to recover bulk-like electronic properties. This represents a framework within which the short-length-scale electronic response can be probed and incorporated in thin-film oxide heterostructures.

  8. A numerical study on liquid charging inside electrostatic atomizers

    Science.gov (United States)

    Kashir, Babak; Perri, Anthony; Sankaran, Abhilash; Staszel, Christopher; Yarin, Alexander; Mashayek, Farzad

    2016-11-01

    The charging of the dielectric liquid inside an electrostatic atomizer is studied numerically by developing codes based on the OpenFOAM platform. Electrostatic atomization is an appealing technology in painting, fuel injection and oil coating systems due to improved particle-size distribution, enhanced controlability of droplets' trajectories and lower power consumption. The numerical study is conducted concurrently to an experimental investigation to facilitate the validation and deliver feedback for further development. The atomizer includes a pin electrode that is placed at the center of a converging chamber. The chamber orifice is located at a known distance from the electrode tip. The pin electrode is connected to a high voltage that leads to the charging of the liquid. In the present work, the theoretical foundations of separated treatment of the polarized layer and the electronuetral bulk flow are set by describing the governing equations, relevant boundary conditions and the matching condition between these two domains. The resulting split domains are solved numerically to find the distribution of velocity and electrostatic fields over the specified regions. National Science Foundation Award Number: 1505276.

  9. What is the "best" atomic charge model to describe through-space charge-transfer excitations?

    Science.gov (United States)

    Jacquemin, Denis; Le Bahers, Tangui; Adamo, Carlo; Ciofini, Ilaria

    2012-04-28

    We investigate the efficiency of several partial atomic charge models (Mulliken, Hirshfeld, Bader, Natural, Merz-Kollman and ChelpG) for investigating the through-space charge-transfer in push-pull organic compounds with Time-Dependent Density Functional Theory approaches. The results of these models are compared to benchmark values obtained by determining the difference of total densities between the ground and excited states. Both model push-pull oligomers and two classes of "real-life" organic dyes (indoline and diketopyrrolopyrrole) used as sensitisers in solar cell applications have been considered. Though the difference of dipole moments between the ground and excited states is reproduced by most approaches, no atomic charge model is fully satisfactory for reproducing the distance and amount of charge transferred that are provided by the density picture. Overall, the partitioning schemes fitting the electrostatic potential (e.g. Merz-Kollman) stand as the most consistent compromises in the framework of simulating through-space charge-transfer, whereas the other models tend to yield qualitatively inconsistent values.

  10. Charged oscillator quantum state generation with Rydberg atoms

    CERN Document Server

    Stevenson, Robin; Hofferberth, Sebastian; Lesanovsky, Igor

    2016-01-01

    We explore the possibility of engineering quantum states of a charged mechanical oscillator by coupling it to a stream of atoms in superpositions of high-lying Rydberg states. Our scheme relies on the driving of a two-phonon resonance within the oscillator by coupling it to an atomic two-photon transition. This approach effectuates a controllable open system dynamics on the oscillator that permits the creation of squeezed and other non-classical states. We show that these features are robust to thermal noise arising from a coupling of the oscillator with the environment. The possibility to create non-trivial quantum states of mechanical systems, provided by the proposed setup, is central to applications such as sensing and metrology and moreover allows the exploration of fundamental questions concerning the boundary between classical and quantum mechanical descriptions of macroscopic objects.

  11. 78 FR 61446 - Schedule of Charges Outside the United States

    Science.gov (United States)

    2013-10-03

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF TRANSPORTATION Federal Aviation Administration Schedule of Charges Outside the United States AGENCY: Federal Aviation... for services of FAA Flight Standards Aviation Safety Inspectors outside the United States....

  12. A compact source for bunches of singly charged atomic ions.

    Science.gov (United States)

    Murböck, T; Schmidt, S; Andelkovic, Z; Birkl, G; Nörtershäuser, W; Vogel, M

    2016-04-01

    We have built, operated, and characterized a compact ion source for low-energy bunches of singly charged atomic ions in a vacuum beam line. It is based on atomic evaporation from an electrically heated oven and ionization by electron impact from a heated filament inside a grid-based ionization volume. An adjacent electrode arrangement is used for ion extraction and focusing by applying positive high-voltage pulses to the grid. The method is particularly suited for experimental environments which require low electromagnetic noise. It has proven simple yet reliable and has been used to produce μs-bunches of up to 10(6) Mg(+) ions at a repetition rate of 1 Hz. We present the concept, setup and characterizing measurements. The instrument has been operated in the framework of the SpecTrap experiment at the HITRAP facility at GSI/FAIR to provide Mg(+) ions for sympathetic cooling of highly charged ions by laser-cooled (24)Mg(+).

  13. Measurements of atomic splittings in atomic hydrogen and the proton charge radius

    Science.gov (United States)

    Hessels, E. A.

    2016-09-01

    The proton charge radius can be determined from precise measurements of atomic hydrogen spectroscopy. A review of the relevant measurements will be given, including an update on our measurement of the n=2 Lamb shift. The values obtained from hydrogen will be compared to those obtained from muonic hydrogen and from electron-proton elastic scattering measurements. This work is funded by NSERC, CRC and CFI.

  14. A benchmark of excitonic couplings derived from atomic transition charges.

    Science.gov (United States)

    Kistler, Kurt A; Spano, Francis C; Matsika, Spiridoula

    2013-02-21

    In this report we benchmark Coulombic excitonic couplings between various pairs of chromophores calculated using transition charges localized on the atoms of each monomer chromophore, as derived from a Mulliken population analysis of the monomeric transition densities. The systems studied are dimers of 1-methylthymine, 1-methylcytosine, 2-amino-9-methylpurine, all-trans-1,3,5-hexatriene, all-trans-1,3,5,7-octatetraene, trans-stilbene, naphthalene, perylenediimide, and dithia-anthracenophane. Transition densities are taken from different single-reference electronic structure excited state methods: time-dependent density functional theory (TDDFT), configuration-interaction singles (CIS), and semiempirical methods based on intermediate neglect of differential overlap. Comparisons of these results with full ab initio calculations of the electronic couplings using a supersystem are made, as are comparisons with experimental data. Results show that the transition charges do a good job of reproducing the supersystem couplings for dimers with moderate to long-range interchromophore separation. It is also found that CIS supermolecular couplings tend to overestimate the couplings, and often the transition charges approach may be better, due to fortuitous cancellation of errors.

  15. Measuring the charge state of an adatom with noncontact atomic force microscopy

    NARCIS (Netherlands)

    Gross, L.; Mohn, F.; Liljeroth, P.; Repp, J.; Meyer, G.; Giessibl, F.J.

    2009-01-01

    Charge states of atoms can be investigated with scanning tunneling microscopy, but this method requires a conducting substrate. We investigated the charge-switching of individual adsorbed gold and silver atoms (adatoms) on ultrathin NaCl films on Cu(111) using a qPlus tuning fork atomic force micros

  16. Atomization mechanism of a charged viscoelastic liquid sheet

    Directory of Open Access Journals (Sweden)

    Liu Lujia

    2015-04-01

    Full Text Available In order to study atomization mechanism of a viscoelastic liquid sheet in an electric field, the spatial–temporal stability analysis of a viscoelastic liquid sheet injected into a dielectric stationary ambient gas in the presence of a vertical electric field is conducted. The dispersion relations of both sinuous and varicose disturbance modes are solved to explore the spatial–temporal instability of a charged viscoelastic sheet, by setting both the wave number and frequency complex. A parametric study is performed to test the influence of the dimensionless parameters on the absolute instability of the sheet. The results show that the increase of liquid Weber number and time constant ratio, or decrease of gas to liquid density ratio and Reynolds number, can damp the absolute instability. The effect of the liquid elasticity depends on the value of time constant ratio: when time constant ratio is small, the increase of liquid elasticity could amplify absolute growth rate, but the effect is weak when the elasticity number is relatively large; when time constant ratio is large, the increase of liquid elasticity cannot affect the absolute growth rate. Moreover, the variation of electrical Euler number can hardly influence the absolute instability of a charged viscoelastic sheet.

  17. Lithium-Ion Cell Charge-Control Unit Developed

    Science.gov (United States)

    Reid, Concha M.; Manzo, Michelle A.; Buton, Robert M.; Gemeiner, Russel

    2005-01-01

    A lithium-ion (Li-ion) cell charge-control unit was developed as part of a Li-ion cell verification program. This unit manages the complex charging scheme that is required when Li-ion cells are charged in series. It enables researchers to test cells together as a pack, while allowing each cell to charge individually. This allows the inherent cell-to-cell variations to be addressed on a series string of cells and reduces test costs substantially in comparison to individual cell testing.

  18. Excess Charge for Pseudo-relativistic Atoms in Hartree-Fock Theory

    DEFF Research Database (Denmark)

    Dall'Acqua, Anna; Solovej, Jan Philip

    2010-01-01

    We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded.......We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded....

  19. Excess Charge for Pseudo-relativistic Atoms in Hartree-Fock Theory

    DEFF Research Database (Denmark)

    Dall'Acqua, Anna; Solovej, Jan Philip

    2010-01-01

    We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded.......We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded....

  20. UNIT TRUST FUND'S INITIAL SERVICE CHARGE AND ITS DETERMINANTS

    Directory of Open Access Journals (Sweden)

    Nur Adiana Hiau Abdullah

    2006-01-01

    Full Text Available This paper examines the variables that might explain the initial service charge (ISC imposed on unit-holders of Malaysian unit trust funds in the year 1999. By using 39 openend unit trust funds, customer service and board structure variables are found to have asignificant effect in explaining the variations of ISC. Financial performance variables do not seem to have any influence on the level of ISC charged to the unit-holders. Our results also showed that funds which charged higher ISC do not necessarily provide higher returns to investors. Furthermore, there are unit trust funds that are having an initial service charge beyond the maximum 10% level required by the Securities Commissions or did not fulfil the independent directors requirement.

  1. Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides

    Science.gov (United States)

    Sokalski, W. A.; Keller, D. A.; Ornstein, R. L.; Rein, R.

    1993-01-01

    The defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups capable of forming hydrogen bonds can be considerably distorted within various models relying upon isotropic atomic charges only. It is shown that these defects can be corrected by augmenting the atomic point charge models by cumulative atomic multipole moments (CAMMs). Alternatively, sets of off-center atomic point charges could be automatically derived from respective multipoles, providing approximately equivalent corrections. For the first time, correlated atomic multipoles have been calculated for N-acetyl, N'-methylamide-blocked derivatives of glycine, alanine, cysteine, threonine, leucine, lysine, and serine using the MP2 method. The role of the correlation effects in the peptide molecular charge distribution are discussed.

  2. A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Y; Maginn, EJ

    2012-08-23

    The atomic charges for two ionic liquids (ILs), 1-n-butyl-3-methylimidazolium hexafluorophosphate ([BMIM] [PF6]) and 1-ethyl-3-methylimidazolium hexafluorophosphate ([EMIM][PF6]), were derived from periodic crystal phase calculations with density functional theory (DFT) and plane wave basis sets (denoted as "AIMD-c charge"). For both ILs, the total charge was found to be +/- 0.8 e for the cation and anion, respectively, due to the charge transfer between ions and polarization caused by the environment. These atomic charges were used in a force field developed within the general Amber force field framework. Using this force field, static, dynamic, and thermodynamic properties were computed for the two ILs using molecular dynamics simulation. The results were compared against results obtained using the same Amber force field but four different sets of partial charges, denoted as full charge, scaled charge, AIMD-1 charge, and AIMD-b charge, respectively. The full charge was derived from quantum chemistry calculation of isolated ions in a vacuum and resulted in a total charge of unity on each ion. The scaled charge was obtained by uniformly scaling the full charge by 0.8. AIMD-1 and AIMD-b charges were derived from liquid phase ab initio molecular dynamics simulations. The scaled charges have the same total charge on the ions as the AIMD-c charge but different distributions. It was found that simulation results not only depend on the total charge of each ion, but they are also sensitive to the charge distribution within an ion, especially for dynamic and thermodynamic properties. Overall, for the two ILs under study, the AIMD-c charge was found to predict experimental results better than the other four sets of charges, indicating that fitting charges from crystal phase DFT calculations, instead of extensive sampling of the liquid phase configurations, is a simple and reliable way to derive atomic charges for condensed phase ionic liquid simulations.

  3. QED corrections to atomic wavefunctions in highly charged ions

    Energy Technology Data Exchange (ETDEWEB)

    Holmberg, Johan

    2015-11-18

    Bound electron states in highly charged ions are strongly influenced by the effects of relativity and quantum electrodynamics (QED). These effects induce shifts of the binding energies as well as corrections to observables related to atomic processes. In this work a numerical procedure is described and implemented in which the QED effects are treated as corrections to relativistic bound-state wavefunctions. This approach, which is based on the recently developed covariant evolution-operator formalism, allows for a merging of QED with the standard methods of many-body perturbation theory. In particular, it enables an evaluation of the combined effect of QED and electron correlation in few-electron systems. Numerical results for this effect are presented for the ground state energy of helium-like ions. A detailed analysis of the contribution from the electron self-energy is carried out in both the Feynman and Coulomb gauge. It is found that the Feynman gauge suffers from large numerical cancellations and acquires significant contributions from terms involving multiple interactions with the nuclear potential (the so-called many-potential terms), while the Coulomb gauge is well suited for an approximate treatment based on terms involving only freely propagating electrons (the zero-potential terms). With the help of QED-corrected wavefunctions it is also possible to compute corrections to observables in basic atomic processes. In this work some of the one-loop QED corrections (those derivable from perturbed wavefunctions and energies) to the differential cross section and distribution of polarization in radiative recombination of initially bare uranium nuclei are evaluated, as well as the corresponding corrections to the ratio τ{sub E1}/τ{sub M2} of the electric dipole and magnetic quadrupole transition amplitudes in the 2p{sub 3/2}→1s radiative decay of hydrogenlike uranium. The results from these calculations are all of the expected magnitude, namely on the order

  4. Highly charged ions as a basis of optical atomic clockwork of exceptional accuracy.

    Science.gov (United States)

    Derevianko, Andrei; Dzuba, V A; Flambaum, V V

    2012-11-02

    We propose a novel class of atomic clocks based on highly charged ions. We consider highly forbidden laser-accessible transitions within the 4f(12) ground-state configurations of highly charged ions. Our evaluation of systematic effects demonstrates that these transitions may be used for building exceptionally accurate atomic clocks which may compete in accuracy with recently proposed nuclear clocks.

  5. Charge Exchange Collisions between Ultracold Fermionic Lithium Atoms and Calcium Ions

    CERN Document Server

    Haze, Shinsuke; Saito, Ryoichi; Mukaiyama, Takashi

    2014-01-01

    An observation of charge exchange collisions between ultracold fermionic 6Li atoms and 40Ca+ ions is reported. The reaction product of the charge exchange collision is dentified via mass spectrometry where the motion of the ions is excited parametrically. We measure the cross section of the charge exchange collisions between the 6Li atoms in the ground state and the 40Ca+ ions in the ground and metastable excited states. Investigation of the inelastic collision characteristics in the atom-ion mixture is an important step toward ultracold chemistry based on ultracold atoms and ions.

  6. Effect of screening by external charges on the atomic orbitals and photoinduced processes within the Hartree-Fock-Slater atom

    Energy Technology Data Exchange (ETDEWEB)

    Thiele, Robert; Son, Sang-Kil [Center for Free-Electron Laser Science, DESY, 22607 Hamburg (Germany); Ziaja, Beata [Center for Free-Electron Laser Science, DESY, 22607 Hamburg (Germany); Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, 31-342 Krakow (Poland); Santra, Robin [Center for Free-Electron Laser Science, DESY, 22607 Hamburg (Germany); Department of Physics, University of Hamburg, 20355 Hamburg (Germany)

    2013-07-01

    X-ray free-electron lasers (XFELs) are a promising tool for the structural determination of macro- and biomolecules, using coherent diffractive imaging. During imaging, the intense XFEL pulses also efficiently ionize the molecules, so it is important to estimate how the charged environment within the molecule modifies atomic properties, in comparison to the case of an isolated atom. Here, we apply the XATOM toolkit to obtain predictions on the modified ionization thresholds and rates of some photoinduced processes in carbon. The Hartree-Fock-Slater model is extended to include the electron screening and ion correlation effects, induced by external charges. With this extended model, we obtain predictions on modifications of orbital energies, photoabsorption cross sections, Auger decay rates, fluorescence emission rates, and atomic scattering factors as a function of the density and temperature of the surrounding charges. Our results have implications for the studies of dynamics within XFEL irradiated samples, in particular for those dedicated to coherent diffraction imaging.

  7. Intramolecular resonance-assisted hydrogen bonds: A theoretical description by means of atomic charges and charge fluxes

    Science.gov (United States)

    Baranović, Goran

    2014-01-01

    The characterization of intramolecular H-bonds in terms of atomic charges and charge fluxes (at the B3LYP/cc-pVTZ level of theory) has been extended to the case of the so called resonance-assisted (RA) H-bonds. A quadratic correlation between the charge fluxes ϕH and the molecular IR absorption coefficients E that includes the entire family of the studied systems (31 of them) containing both intra- and intermolecular hydrogen bonds (O-H⋯O/N) confirmed the critical importance of the charge fluxes on the IR intensity enhancements. Since they reflect changing of the atomic charge distribution during the normal modes of vibrations, the dynamic nature of hydrogen bonding properties has been re-emphasized. The changes of the charge flux of the hydroxyl hydrogen in an RA intramolecular H-bond are between those for “free” OH bonds and the values calculated for intermolecular H-bonds. The transition “free” → intramolecular → intermolecular is gradual and therefore the hydrogen charge flux can be considered as practically sufficient to give quantitative measure to the intuitively obvious statement that “intramolecular H-bonding is somehow in between no H-bonding situation and intermolecular H-bonding” and thus provide a quantitative and yet simple parameterization of H-bond strength. In strictly planar molecules, the difference of the sums of charges of atoms participating in the 6-membered H-bond ring ΔΣ can serve as a measure of the charge delocalization after the H-bond is formed. The electronic charge is withdrawn from the group of six atoms when the H-bond is formed in nitrophenol (ΔΣ = -0.07), while the opposite is true (ΔΣ = +0.03) for 2-hydroxy benzylidene amine. The corresponding values of the geometrical resonance parameter Δ are 0.39 and 0.37, respectively, similar to those found for 2-hydroxy acetophenone and 2-hydroxy benzaldehyde. The extent of the π-electron delocalization as measured by the resonance parameter Δ does not follow

  8. Detection and quantized conductance of neutral atoms near a charged carbon nanotube.

    Science.gov (United States)

    Ristroph, Trygve; Goodsell, Anne; Golovchenko, J A; Hau, Lene Vestergaard

    2005-02-18

    We describe a novel single atom detector that uses the high electric field surrounding a charged single-walled carbon nanotube to attract and subsequently field-ionize neutral atoms. A theoretical study of the field-ionization tunneling rates for atomic trajectories in the attractive potential near a nanowire shows that a broadly applicable, high spatial resolution, low-power, neutral-atom detector with nearly 100% efficiency is realizable with present-day technology. Calculations also show that the system can provide the first opportunity to study quantized conductance phenomena when detecting cold neutral atoms with mean velocities less than 15 m/s.

  9. Database for inelastic collisions of lithium atoms with electrons, protons, and multiply charged ions

    NARCIS (Netherlands)

    Schweinzer, J; Brandenburg, R; Bray, [No Value; Hoekstra, R; Aumayr, F; Janev, RK; Winter, HP

    1999-01-01

    New experimental and theoretical cross-section data for inelastic collision processes of Li atoms in the ground state and excited states (up to n = 4) with electrons, protons, and multiply charged ions have been reported since the database assembled by Wutte et al. [ATOMIC DATA AND NUCLEAR DATA TABL

  10. Quantum State Transmission in a Superconducting Charge Qubit-Atom Hybrid.

    Science.gov (United States)

    Yu, Deshui; Valado, María Martínez; Hufnagel, Christoph; Kwek, Leong Chuan; Amico, Luigi; Dumke, Rainer

    2016-12-06

    Hybrids consisting of macroscopic superconducting circuits and microscopic components, such as atoms and spins, have the potential of transmitting an arbitrary state between different quantum species, leading to the prospective of high-speed operation and long-time storage of quantum information. Here we propose a novel hybrid structure, where a neutral-atom qubit directly interfaces with a superconducting charge qubit, to implement the qubit-state transmission. The highly-excited Rydberg atom located inside the gate capacitor strongly affects the behavior of Cooper pairs in the box while the atom in the ground state hardly interferes with the superconducting device. In addition, the DC Stark shift of the atomic states significantly depends on the charge-qubit states. By means of the standard spectroscopic techniques and sweeping the gate voltage bias, we show how to transfer an arbitrary quantum state from the superconducting device to the atom and vice versa.

  11. Quantum State Transmission in a Superconducting Charge Qubit-Atom Hybrid

    CERN Document Server

    Yu, Deshui; Hufnagel, Christoph; Kwek, Leong Chuan; Amico, Luigi; Dumke, Rainer

    2016-01-01

    Hybrids consisting of macroscopic superconducting circuits and microscopic components, such as atoms and spins, have the potential of transmitting an arbitrary state between different quantum species, leading to the prospective of high-speed operation and long-time storage of quantum information. Here we propose a novel hybrid structure, where a neutral-atom qubit directly interfaces with a superconducting charge qubit, to implement the qubit-state transmission. The highly-excited Rydberg atom located inside the gate capacitor strongly affects the behavior of Cooper pairs in the box while the atom in the ground state hardly interferes with the superconducting device. In addition, the DC Stark shift of the atomic states significantly depends on the charge-qubit states. By means of the standard spectroscopic techniques and sweeping the gate voltage bias, we show how to transfer an arbitrary quantum state from the superconducting device to the atom and vice versa.

  12. Electromechanical sensing of substrate charge hidden under atomic 2D crystals.

    Science.gov (United States)

    Kay, Nicholas D; Robinson, Benjamin J; Fal'ko, Vladimir I; Novoselov, Konstantin S; Kolosov, Oleg V

    2014-06-11

    The functionality of graphene and other two-dimensional materials in electronic devices is highly influenced by the film-substrate charge transfer affecting local carrier density. We demonstrate that charges buried under the few layer graphene on/in the insulating substrate can be detected using electromechanical actuation of the conductive atomically thin layers, allowing measurements of areal density of film-substrate transferred charges under few layer graphene and MoS2 suspended films.

  13. Fragmentation of phosphorylated and singly charged peptide ions via interaction with metastable atoms.

    Science.gov (United States)

    Berkout, Vadym D; Doroshenko, Vladimir M

    2008-12-01

    Fragmentation of phosphorylated peptide ions via interaction with electronically excited metastable argon atoms was studied in a linear trap - time-of-flight mass spectrometer. Doubly charged ions of phosphorylated peptides from an Enolase digest were produced by electrospray ionization and subjected to a metastable atom beam in the linear trap. The metastable argon atoms were generated using a glow-discharge source. An intensive series of c- and z- ions were observed in all cases, with the phosphorylation group intact. The formation of molecular radical cations with reduced charge indicated that an electron transfer from a highly excited metastable state of argon to the peptide cation occurred. Additionally, singly charged Bradykinin, Substance P and Fibrinopeptide A molecular ions were fragmented via interaction with electronically excited metastable helium atoms. The fragmentation mechanism was different in this case and involved Penning ionization.

  14. Atom Probe Analysis of Ex Situ Gas-Charged Stable Hydrides.

    Science.gov (United States)

    Haley, Daniel; Bagot, Paul A J; Moody, Michael P

    2017-01-30

    In this work, we report on the atom probe tomography analysis of two metallic hydrides formed by pressurized charging using an ex situ hydrogen charging cell, in the pressure range of 200-500 kPa (2-5 bar). Specifically we report on the deuterium charging of Pd/Rh and V systems. Using this ex situ system, we demonstrate the successful loading and subsequent atom probe analysis of deuterium within a Pd/Rh alloy, and demonstrate that deuterium is likely present within the oxide-metal interface of a native oxide formed on vanadium. Through these experiments, we demonstrate the feasibility of ex situ hydrogen analysis for hydrides via atom probe tomography, and thus a practical route to three-dimensional imaging of hydrogen in hydrides at the atomic scale.

  15. ALPHA experiment : limit on the charge of antihydrogen atom

    CERN Multimedia

    2016-01-01

    Antimatter continues to intrigue physicists due to its apparent absence in the observable universe. Current theory requires that matter and antimatter should have appeared in equal quantities after the Big Bang, but the Stan- dard Model offers no quantitative explanation for the apparent disappearance of half of the universe. It has recently become possible to study trapped atoms1–4 of antihydrogen to search for possible, as yet unobserved, differences in the physical behaviour of matter and antimatter.

  16. A heated vapor cell unit for DAVLL in atomic rubidium

    OpenAIRE

    McCarron, Daniel J.; Hughes, Ifan G.; Tierney, Patrick; Cornish, Simon L

    2007-01-01

    The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D2 transitions in atomic rubidium is described. A 5 cm-long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field...

  17. Deriving Coarse-Grained Charges from All-Atom Systems: An Analytic Solution.

    Science.gov (United States)

    McCullagh, Peter; Lake, Peter T; McCullagh, Martin

    2016-09-13

    An analytic method to assign optimal coarse-grained charges based on electrostatic potential matching is presented. This solution is the infinite size and density limit of grid-integration charge-fitting and is computationally more efficient by several orders of magnitude. The solution is also minimized with respect to coarse-grained positions which proves to be an extremely important step in reproducing the all-atom electrostatic potential. The joint optimal-charge optimal-position coarse-graining procedure is applied to a number of aggregating proteins using single-site per amino acid resolution. These models provide a good estimate of both the vacuum and Debye-Hückel screened all-atom electrostatic potentials in the vicinity and in the far-field of the protein. Additionally, these coarse-grained models are shown to approximate the all-atom dimerization electrostatic potential energy of 10 aggregating proteins with good accuracy.

  18. Droplet charging regimes for ultrasonic atomization of a liquid electrolyte in an external electric field

    Science.gov (United States)

    Forbes, Thomas P.; Degertekin, F. Levent; Fedorov, Andrei G.

    2011-01-01

    Distinct regimes of droplet charging, determined by the dominant charge transport process, are identified for an ultrasonic droplet ejector using electrohydrodynamic computational simulations, a fundamental scale analysis, and experimental measurements. The regimes of droplet charging are determined by the relative magnitudes of the dimensionless Strouhal and electric Reynolds numbers, which are a function of the process (pressure forcing), advection, and charge relaxation time scales for charge transport. Optimal (net maximum) droplet charging has been identified to exist for conditions in which the electric Reynolds number is of the order of the inverse Strouhal number, i.e., the charge relaxation time is on the order of the pressure forcing (droplet formation) time scale. The conditions necessary for optimal droplet charging have been identified as a function of the dimensionless Debye number (i.e., liquid conductivity), external electric field (magnitude and duration), and atomization drive signal (frequency and amplitude). The specific regime of droplet charging also determines the functional relationship between droplet charge and charging electric field strength. The commonly expected linear relationship between droplet charge and external electric field strength is only found when either the inverse of the Strouhal number is less than the electric Reynolds number, i.e., the charge relaxation is slower than both the advection and external pressure forcing, or in the electrostatic limit, i.e., when charge relaxation is much faster than all other processes. The analysis provides a basic understanding of the dominant physics of droplet charging with implications to many important applications, such as electrospray mass spectrometry, ink jet printing, and drop-on-demand manufacturing.

  19. Droplet charging regimes for ultrasonic atomization of a liquid electrolyte in an external electric field

    Science.gov (United States)

    Forbes, Thomas P.; Degertekin, F. Levent; Fedorov, Andrei G.

    2011-01-01

    Distinct regimes of droplet charging, determined by the dominant charge transport process, are identified for an ultrasonic droplet ejector using electrohydrodynamic computational simulations, a fundamental scale analysis, and experimental measurements. The regimes of droplet charging are determined by the relative magnitudes of the dimensionless Strouhal and electric Reynolds numbers, which are a function of the process (pressure forcing), advection, and charge relaxation time scales for charge transport. Optimal (net maximum) droplet charging has been identified to exist for conditions in which the electric Reynolds number is of the order of the inverse Strouhal number, i.e., the charge relaxation time is on the order of the pressure forcing (droplet formation) time scale. The conditions necessary for optimal droplet charging have been identified as a function of the dimensionless Debye number (i.e., liquid conductivity), external electric field (magnitude and duration), and atomization drive signal (frequency and amplitude). The specific regime of droplet charging also determines the functional relationship between droplet charge and charging electric field strength. The commonly expected linear relationship between droplet charge and external electric field strength is only found when either the inverse of the Strouhal number is less than the electric Reynolds number, i.e., the charge relaxation is slower than both the advection and external pressure forcing, or in the electrostatic limit, i.e., when charge relaxation is much faster than all other processes. The analysis provides a basic understanding of the dominant physics of droplet charging with implications to many important applications, such as electrospray mass spectrometry, ink jet printing, and drop-on-demand manufacturing. PMID:21301636

  20. Droplet charging regimes for ultrasonic atomization of a liquid electrolyte in an external electric field.

    Science.gov (United States)

    Forbes, Thomas P; Degertekin, F Levent; Fedorov, Andrei G

    2011-01-01

    Distinct regimes of droplet charging, determined by the dominant charge transport process, are identified for an ultrasonic droplet ejector using electrohydrodynamic computational simulations, a fundamental scale analysis, and experimental measurements. The regimes of droplet charging are determined by the relative magnitudes of the dimensionless Strouhal and electric Reynolds numbers, which are a function of the process (pressure forcing), advection, and charge relaxation time scales for charge transport. Optimal (net maximum) droplet charging has been identified to exist for conditions in which the electric Reynolds number is of the order of the inverse Strouhal number, i.e., the charge relaxation time is on the order of the pressure forcing (droplet formation) time scale. The conditions necessary for optimal droplet charging have been identified as a function of the dimensionless Debye number (i.e., liquid conductivity), external electric field (magnitude and duration), and atomization drive signal (frequency and amplitude). The specific regime of droplet charging also determines the functional relationship between droplet charge and charging electric field strength. The commonly expected linear relationship between droplet charge and external electric field strength is only found when either the inverse of the Strouhal number is less than the electric Reynolds number, i.e., the charge relaxation is slower than both the advection and external pressure forcing, or in the electrostatic limit, i.e., when charge relaxation is much faster than all other processes. The analysis provides a basic understanding of the dominant physics of droplet charging with implications to many important applications, such as electrospray mass spectrometry, ink jet printing, and drop-on-demand manufacturing.

  1. Experimental verification of orbital engineering at the atomic scale: Charge transfer and symmetry breaking in nickelate heterostructures

    Science.gov (United States)

    Phillips, Patrick J.; Rui, Xue; Georgescu, Alexandru B.; Disa, Ankit S.; Longo, Paolo; Okunishi, Eiji; Walker, Fred; Ahn, Charles H.; Ismail-Beigi, Sohrab; Klie, Robert F.

    2017-05-01

    Epitaxial strain, layer confinement, and inversion symmetry breaking have emerged as powerful new approaches to control the electronic and atomic-scale structural properties of complex metal oxides. Trivalent rare-earth (RE) nickelate R E NiO3 heterostructures have been shown to be exemplars since the orbital occupancy, degeneracy, and, consequently, electronic/magnetic properties can be altered as a function of epitaxial strain, layer thickness, and superlattice structure. One recent example is the tricomponent LaTiO3-LaNiO3-LaAlO3 superlattice which exhibits charge transfer and orbital polarization as the result of its interfacial dipole electric field. A crucial step towards control of these parameters for future electronic and magnetic device applications is to develop an understanding of both the magnitude and range of the octahedral network's response towards interfacial strain and electric fields. An approach that provides atomic-scale resolution and sensitivity towards the local octahedral distortions and orbital occupancy is therefore required. Here, we employ atomic-resolution imaging coupled with electron spectroscopies and first-principles theory to examine the role of interfacial charge transfer and symmetry breaking in a tricomponent nickelate superlattice system. We find that nearly complete charge transfer occurs between the LaTiO3 and LaNiO3 layers, resulting in a mixed Ni2 +/Ni3 + valence state. We further demonstrate that this charge transfer is highly localized with a range of about 1 unit cell within the LaNiO3 layers. We also show how Wannier-function-based electron counting provides a simple physical picture of the electron distribution that connects directly with formal valence charges. The results presented here provide important feedback to synthesis efforts aimed at stabilizing new electronic phases that are not accessible by conventional bulk or epitaxial film approaches.

  2. Charge transport and localization in atomically coherent quantum dot solids

    Science.gov (United States)

    Whitham, Kevin; Yang, Jun; Savitzky, Benjamin H.; Kourkoutis, Lena F.; Wise, Frank; Hanrath, Tobias

    2016-05-01

    Epitaxial attachment of quantum dots into ordered superlattices enables the synthesis of quasi-two-dimensional materials that theoretically exhibit features such as Dirac cones and topological states, and have major potential for unprecedented optoelectronic devices. Initial studies found that disorder in these structures causes localization of electrons within a few lattice constants, and highlight the critical need for precise structural characterization and systematic assessment of the effects of disorder on transport. Here we fabricated superlattices with the quantum dots registered to within a single atomic bond length (limited by the polydispersity of the quantum dot building blocks), but missing a fraction (20%) of the epitaxial connections. Calculations of the electronic structure including the measured disorder account for the electron localization inferred from transport measurements. The calculations also show that improvement of the epitaxial connections will lead to completely delocalized electrons and may enable the observation of the remarkable properties predicted for these materials.

  3. Cross-sections for neutral atoms and molecules collisions with charged spherical nanoparticle

    CERN Document Server

    Shneider, M N

    2016-01-01

    The paper presents cross sections for collisions of neutral atoms/molecules with a charged nanoparticle, which is the source of the dipole potential. The accuracy of the orbital limited motion (OLM) approximation is estimated. It is shown that simple analytical formulas for the atoms/molecules and heat fluxes, obtained in the OLM approximation, give an error of not more than 15%, and are applicable in all reasonable range of nanoparticles and weakly ionized plasma parameters.

  4. Excitation and charge transfer in low-energy hydrogen atom collisions with neutral atoms: Theory, comparisons, and application to Ca

    CERN Document Server

    Barklem, Paul S

    2016-01-01

    A theoretical method for the estimation of cross sections and rates for excitation and charge transfer processes in low-energy hydrogen atom collisions with neutral atoms, based on an asymptotic two-electron model of ionic-covalent interactions in the neutral atom-hydrogen atom system, is presented. The calculation of potentials and non-adiabatic radial couplings using the method is demonstrated. The potentials are used together with the multi-channel Landau-Zener model to calculate cross sections and rate coefficients. The main feature of the method is that it employs asymptotically exact atomic wavefunctions, which can be determined from known atomic parameters. The method is applied to Li+H, Na+H, and Mg+H collisions, and the results compare well with existing detailed full-quantum calculations. The method is applied to the astrophysically important problem of Ca+H collisions, and rate coefficients are calculated for temperatures in the range 1000-20000 K.

  5. Characterization of the surface charge distribution on kaolinite particles using high resolution atomic force microscopy

    Science.gov (United States)

    Kumar, Naveen; Zhao, Cunlu; Klaassen, Aram; van den Ende, Dirk; Mugele, Frieder; Siretanu, Igor

    2016-02-01

    Most solid surfaces, in particular clay minerals and rock surfaces, acquire a surface charge upon exposure to an aqueous environment due to adsorption and/or desorption of ionic species. Macroscopic techniques such as titration and electrokinetic measurements are commonly used to determine the surface charge and ζ -potential of these surfaces. However, because of the macroscopic averaging character these techniques cannot do justice to the role of local heterogeneities on the surfaces. In this work, we use dynamic atomic force microscopy (AFM) to determine the distribution of surface charge on the two (gibbsite-like and silica-like) basal planes of kaolinite nanoparticles immersed in aqueous electrolyte with a lateral resolution of approximately 30 nm. The surface charge density is extracted from force-distance curves using DLVO theory in combination with surface complexation modeling. While the gibbsite-like and the silica-like facet display on average positive and negative surface charge values as expected, our measurements reveal lateral variations of more than a factor of two on seemingly atomically smooth terraces, even if high resolution AFM images clearly reveal the atomic lattice on the surface. These results suggest that simple surface complexation models of clays that attribute a unique surface chemistry and hence homogeneous surface charge densities to basal planes may miss important aspects of real clay surfaces.

  6. A heated vapor cell unit for dichroic atomic vapor laser lock in atomic rubidium.

    Science.gov (United States)

    McCarron, Daniel J; Hughes, Ifan G; Tierney, Patrick; Cornish, Simon L

    2007-09-01

    The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D(2) transitions in atomic rubidium is described. A 5 cm long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field and cell temperature. For the weaker transitions both the amplitude and gradient of the signal are increased by an order of magnitude.

  7. Testing spatial α-variation with optical atomic clocks based on highly charged ions

    Directory of Open Access Journals (Sweden)

    Berengut J. C.

    2013-08-01

    Full Text Available We review recent works illustrating the potential use of highly charged ions as the basis of optical atomic clocks of exceptional accuracy and very high sensitivity to variation of the fine structure constant, α. The tendency towards large transition energies in highly charged ions can be overcome using level crossings, which allow transitions between different orbitals to be within the range of usual lasers. We present simple scaling laws that demonstrate reduced systematics that could be realised in highly charged ion clocks. Such clocks could allow us to corroborate astronomical studies that suggest a spatial gradient in values of α across the Universe.

  8. Charge-state-dependent energy loss of slow ions. II. Statistical atom model

    Science.gov (United States)

    Wilhelm, Richard A.; Möller, Wolfhard

    2016-05-01

    A model for charge-dependent energy loss of slow ions is developed based on the Thomas-Fermi statistical model of atoms. Using a modified electrostatic potential which takes the ionic charge into account, nuclear and electronic energy transfers are calculated, the latter by an extension of the Firsov model. To evaluate the importance of multiple collisions even in nanometer-thick target materials we use the charge-state-dependent potentials in a Monte Carlo simulation in the binary collision approximation and compare the results to experiment. The Monte Carlo results reproduce the incident charge-state dependence of measured data well [see R. A. Wilhelm et al., Phys. Rev. A 93, 052708 (2016), 10.1103/PhysRevA.93.052708], even though the experimentally observed charge exchange dependence is not included in the model.

  9. ELECTRON-CAPTURE IN HIGHLY-CHARGED ION-ATOM COLLISIONS

    NARCIS (Netherlands)

    MORGENSTERN, R

    1993-01-01

    An attempt is made to identify the most important mechanisms responsible for the rearrangement of electrons during collisions between multiply charged ions and atoms at keV energies. It is discussed to which extent the influence of binding energy, angular momentum of heavy particles and electrons, a

  10. Laboratory Measurements of Charge Transfer on Atomic Hydrogen at Thermal Energies

    Science.gov (United States)

    Havener, C. C.; Vane, C. R.; Krause, H. F.; Stancil, P. C.; Mroczkowski, T.; Savin, D. W.

    2002-01-01

    We describe our ongoing program to measure velocity dependent charge transfer (CT) cross sections for selected ions on atomic hydrogen using the ion-aloin merged-beams apparatus at Oak Ridge Natioiial Laboralory. Our focus is on those ions for which CT plays an important role in determining the ionization structure, line emis sion, and thermal structure of observed cosmic photoionized plasmas.

  11. ELECTRON-CAPTURE IN HIGHLY-CHARGED ION-ATOM COLLISIONS

    NARCIS (Netherlands)

    MORGENSTERN, R

    1993-01-01

    An attempt is made to identify the most important mechanisms responsible for the rearrangement of electrons during collisions between multiply charged ions and atoms at keV energies. It is discussed to which extent the influence of binding energy, angular momentum of heavy particles and electrons,

  12. Near-resonant versus nonresonant chemiluminescent charge-transfer reactions of atomic ions with HCl

    Science.gov (United States)

    Glenewinkel-Meyer, Th.; Ottinger, Ch.

    1994-01-01

    Charge-transfer reactions of C+, O+, F+, Ar+ and some other atomic ions with hydrogen chloride were investigated at collision energies between eVc.m.. This may be due to formation of a long-lived collision complex (Ar-HCl)+.

  13. Proceedings of the workshop on opportunities for atomic physics using slow, highly-charged ions

    Energy Technology Data Exchange (ETDEWEB)

    1987-01-01

    The study of atomic physics with highly-charged ions is an area of intense activity at the present time because of a convergence of theoretical interest and advances in experimental techniques. The purpose of the Argonne ''Workshop on Opportunities for Atomic Physics Using Slow, Highly-Charged Ions'' was to bring together atomic, nuclear, and accelerator physicists in order to identify what new facilities would be most useful for the atomic physics community. The program included discussion of existing once-through machines, advanced ion sources, recoil ion techniques, ion traps, and cooler rings. One of the topics of the Workshop was to discuss possible improvement to the ANL Tandem-Linac facility (ATLAS) to enhance the capability for slowing down ions after they are stripped to a high-charge state (the Accel/Decel technique). Another topic was the opportunity for atomic physics provided by the ECR ion source which is being built for the Uranium Upgrade of ATLAS. 18 analytics were prepared for the individual papers in this volume.

  14. Charge exchange collisions of slow C6 + with atomic and molecular H

    Science.gov (United States)

    Saha, Bidhan C.; Guevara, Nicolais L.; Sabin, John R.; Deumens, Erik; Öhrn, Yngve

    2016-04-01

    Charge exchange in collisions of C6+ ions with H and H2 is investigated theoretically at projectile energies 0.1 motions. Both the total and partial cross sections are reported for the collision of C6+ ions with atomic and molecular hydrogen. A comparison with other theoretical and experimental results shows, in general good agreement except at very low energy, considered here. For H2, the one- and two-electron charge exchange cross sections are calculated and compared with other theoretical and experimental results. Small but non-negligible isotope effects are found at the lowest energy studied in the charge transfer of C6+ with H. In low energy region, it is observed that H2 has larger isotope effects than H atom due to the polarizability effect which is larger than the mass effect.

  15. An atomic charge model for graphene oxide for exploring its bioadhesive properties in explicit water.

    Science.gov (United States)

    Stauffer, D; Dragneva, N; Floriano, W B; Mawhinney, R C; Fanchini, G; French, S; Rubel, O

    2014-07-28

    Graphene Oxide (GO) has been shown to exhibit properties that are useful in applications such as biomedical imaging, biological sensors, and drug delivery. The binding properties of biomolecules at the surface of GO can provide insight into the potential biocompatibility of GO. Here we assess the intrinsic affinity of amino acids to GO by simulating their adsorption onto a GO surface. The simulation is done using Amber03 force-field molecular dynamics in explicit water. The emphasis is placed on developing an atomic charge model for GO. The adsorption energies are computed using atomic charges obtained from an ab initio electrostatic potential based method. The charges reported here are suitable for simulating peptide adsorption to GO.

  16. Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms.

    Science.gov (United States)

    Lee, Louis P; Limas, Nidia Gabaldon; Cole, Daniel J; Payne, Mike C; Skylaris, Chris-Kriton; Manz, Thomas A

    2014-12-01

    The density derived electrostatic and chemical (DDEC/c3) method is implemented into the onetep program to compute net atomic charges (NACs), as well as higher-order atomic multipole moments, of molecules, dense solids, nanoclusters, liquids, and biomolecules using linear-scaling density functional theory (DFT) in a distributed memory parallel computing environment. For a >1000 atom model of the oxygenated myoglobin protein, the DDEC/c3 net charge of the adsorbed oxygen molecule is approximately -1e (in agreement with the Weiss model) using a dynamical mean field theory treatment of the iron atom, but much smaller in magnitude when using the generalized gradient approximation. For GaAs semiconducting nanorods, the system dipole moment using the DDEC/c3 NACs is about 5% higher in magnitude than the dipole computed directly from the quantum mechanical electron density distribution, and the DDEC/c3 NACs reproduce the electrostatic potential to within approximately 0.1 V on the nanorod's solvent-accessible surface. As examples of conducting materials, we study (i) a 55-atom Pt cluster with an adsorbed CO molecule and (ii) the dense solids Mo2C and Pd3V. Our results for solid Mo2C and Pd3V confirm the necessity of a constraint enforcing exponentially decaying electron density in the tails of buried atoms.

  17. Four-component united-atom model of bitumen

    DEFF Research Database (Denmark)

    Hansen, Jesper Schmidt; Lemarchand, Claire; Nielsen, Erik

    2013-01-01

    We propose a four-component united-atom molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are carried out using graphic-processor-units based...... software in time spans in order of microseconds, which enables the study of slow relaxation processes characterizing bitumen. This paper also presents results of the model dynamics as expressed through the mean-square displacement, the stress autocorrelation function, and rotational relaxation...... the stress autocorrelation function, the shear viscosity and shear modulus are evaluated, showing a viscous response at frequencies below 100 MHz. The model predictions of viscosity and diffusivities are compared to experimental data, giving reasonable agreement. The model shows that the asphaltene, resin...

  18. Universal charge-mass relation: From black holes to atomic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Hod, Shahar, E-mail: shaharhod@gmail.co [The Ruppin Academic Center, Emeq Hefer 40250 (Israel); The Hadassah Institute, Jerusalem 91010 (Israel)

    2010-10-04

    The cosmic censorship hypothesis, introduced by Penrose forty years ago, is one of the corner stones of general relativity. This conjecture asserts that spacetime singularities that arise in gravitational collapse are always hidden inside of black holes. The elimination of a black-hole horizon is ruled out by this principle because that would expose naked singularities to distant observers. We test the consistency of this prediction in a gedanken experiment in which a charged object is swallowed by a charged black hole. We find that the validity of the cosmic censorship conjecture requires the existence of a charge-mass bound of the form q{<=}{mu}{sup 2/3}E{sub c}{sup -1/3}, where q and {mu} are the charge and mass of the physical system respectively, and E{sub c} is the critical electric field for pair-production. Applying this bound to charged atomic nuclei, one finds an upper limit on the number Z of protons in a nucleus of given mass number A: Z{<=}Z{sup *}={alpha}{sup -1/3}A{sup 2/3}, where {alpha}=e{sup 2}/h is the fine structure constant. We test the validity of this novel bound against the (Z,A)-relation of atomic nuclei as deduced from the Weizsaecker semi-empirical mass formula.

  19. A Procedure to Obtain the Effective Nuclear Charge from the Atomic Spectrum of Sodium

    Science.gov (United States)

    Sala*, O.; Araki, Koiti; Noda, L. K.

    1999-09-01

    The penetration of the valence electron orbitals of the alkali metals into their inner shells and its effect on the energy levels can be considered through two methods that take into account modifications of the hydrogen formula (one-electron system). One of them considers the quantum defect, modifying the quantum number n; the other considers the effective nuclear charge Z* replacing the nuclear charge Z. The method using the quantum defect is widely used because this quantity is practically constant for a given angular momentum quantum number l. However, the method using effective nuclear charge is more realistic because it explains many atomic and molecular properties - but the effective nuclear charge depends on l as well as on the principal quantum number n. This article describes a relatively simple graphical procedure to calculate the effective nuclear charges experienced by the sodium valence electron from its atomic spectrum. A relation of Z* with n for a given l is obtained and the Z* values for all states of the valence electron are found; the energy terms can also be determined. The calculations can be performed by using common spreadsheet software.

  20. Fine-tuning of atomic point charges: Classical simulations of pyridine in different environments

    Science.gov (United States)

    Macchiagodena, Marina; Mancini, Giordano; Pagliai, Marco; Del Frate, Gianluca; Barone, Vincenzo

    2017-06-01

    A correct description of electrostatic contributions in force fields for classical simulations is mandatory for an accurate modeling of molecular interactions in pure liquids or solutions. Here, we propose a new protocol for point charge fitting, aimed to take into the proper account different polarization effects due to the environment employing virtual sites and tuning the point charge within the polarizable continuum model framework. The protocol has been validated by means of molecular dynamics simulations on pure pyridine liquid and on pyridine aqueous solution, reproducing a series of experimental observables and providing the information for their correct interpretation at atomic level.

  1. Interaction of slow and highly charged ions with surfaces: formation of hollow atoms

    Energy Technology Data Exchange (ETDEWEB)

    Stolterfoht, N.; Grether, M.; Spieler, A.; Niemann, D. [Hahn-Meitner Institut, Berlin (Germany). Bereich Festkoerperphysik; Arnau, A.

    1997-03-01

    The method of Auger spectroscopy was used to study the interaction of highly charged ions with Al and C surfaces. The formation of hollow Ne atoms in the first surface layers was evaluated by means of a Density Functional theory including non-linear screening effects. The time-dependent filling of the hollow atom was determined from a cascade model yielding information about the structure of the K-Auger spectra. Variation of total intensities of the L- and K-Auger peaks were interpreted by the cascade model in terms of attenuation effects on the electrons in the solid. (author)

  2. Atomic physics with highly-charged ions at the future FAIR facility: A status report

    Energy Technology Data Exchange (ETDEWEB)

    Stoehlker, Th. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany) and Institut fuer Kernphysik, University of Frankfurt (Germany)]. E-mail: t.stoehlker@gsi.de; Beyer, H.F. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Braeuning, H. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Braeuning-Demian, A. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Brandau, C. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Hagmann, S. [Institut fuer Kernphysik, University of Frankfurt (Germany); Kozhuharov, C. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Kluge, H.J. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Kuehl, Th. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Liesen, D. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Mann, R. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Noertershaeuser, W. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Quint, W. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Schramm, U. [LMU, Munich (Germany); Schuch, R. [Stockholm University, Stockholm (Sweden)

    2007-08-15

    Key features of the future international accelerator Facility for Antiproton and Ion Research (FAIR) offer a range of new and challenging opportunities for atomic physics research in the realm of highly-charged heavy ions and exotic nuclei. Centred on use of FAIR, the Stored Particle Atomic Physics Research Collaboration (SPARC), organized in working groups, has been formed. A short report on the tasks and activities of the various SPARC working groups, devoted to the realization of experimental equipments and set-ups required to reach the physics goals is given.

  3. Atomic physics with highly-charged ions at the future FAIR facility. A status report

    Energy Technology Data Exchange (ETDEWEB)

    Stoehlker, T. [Gesellschaft fuer Schwerionenforschung, Darmstadt (Germany)]|[Frankfurt Univ. (Germany). Inst. fuer Kernphysik; Beyer, H.F.; Braeuning, H. [Gesellschaft fuer Schwerionenforschung, Darmstadt (DE)] (and others)

    2006-11-15

    The key features of the future international accelerator Facility for Antiproton and Ion Research (FAIR) offer a range of new and challenging opportunities for atomic physics research in the realm of highly-charged heavy ions and exotic nuclei. Centred on use of FAIR, the Stored Particle Atomic Physics Research Collaboration (SPARC), organized in working groups, has been formed. A short report on the tasks and activities of the various SPARC working groups, devoted to the realization of experimental equipments and setups required to reach the physics goals is given. (orig.)

  4. CHARMM36 united atom chain model for lipids and surfactants.

    Science.gov (United States)

    Lee, Sarah; Tran, Alan; Allsopp, Matthew; Lim, Joseph B; Hénin, Jérôme; Klauda, Jeffery B

    2014-01-16

    Molecular simulations of lipids and surfactants require accurate parameters to reproduce and predict experimental properties. Previously, a united atom (UA) chain model was developed for the CHARMM27/27r lipids (Hénin, J., et al. J. Phys. Chem. B. 2008, 112, 7008-7015) but suffers from the flaw that bilayer simulations using the model require an imposed surface area ensemble, which limits its use to pure bilayer systems. A UA-chain model has been developed based on the CHARMM36 (C36) all-atom lipid parameters, termed C36-UA, and agreed well with bulk, lipid membrane, and micelle formation of a surfactant. Molecular dynamics (MD) simulations of alkanes (heptane and pentadecane) were used to test the validity of C36-UA on density, heat of vaporization, and liquid self-diffusion constants. Then, simulations using C36-UA resulted in accurate properties (surface area per lipid, X-ray and neutron form factors, and chain order parameters) of various saturated- and unsaturated-chain bilayers. When mixed with the all-atom cholesterol model and tested with a series of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC)/cholesterol mixtures, the C36-UA model performed well. Simulations of self-assembly of a surfactant (dodecylphosphocholine, DPC) using C36-UA suggest an aggregation number of 53 ± 11 DPC molecules at 0.45 M of DPC, which agrees well with experimental estimates. Therefore, the C36-UA force field offers a useful alternative to the all-atom C36 lipid force field by requiring less computational cost while still maintaining the same level of accuracy, which may prove useful for large systems with proteins.

  5. High-Fidelity Simulations of Electrically-Charged Atomizing Diesel-Type Jets

    Science.gov (United States)

    Gaillard, Benoit; Owkes, Mark; van Poppel, Bret

    2015-11-01

    Combustion of liquid fuels accounts for over a third of the energy usage today. Improving efficiency of combustion systems is critical to meet the energy needs while limiting environmental impacts. Additionally, a shift away from traditional fossil fuels to bio-derived alternatives requires fuel injection systems that can atomize fuels with a wide range of properties. In this work, the potential benefits of electrically-charged atomization is investigated using numerical simulations. Particularly, the electrostatic forces on the hydrodynamic jet are quantified and the impact of the forces is analyzed by comparing simulations of Diesel-type jets at realistic flow conditions. The simulations are performed using a state-of-the-art numerical framework that globally conserves mass, momentum, and the electric charge density even at the gas-liquid interface where discontinuities exist.

  6. Electric charges and forces in atomic force microscopy and nano-xerography

    Energy Technology Data Exchange (ETDEWEB)

    Stemmer, A; Ziegler, D; Seemann, L; Naujoks, N [Nanotechnology Group, ETH Zurich, Tannenstrasse 3, 8092 Zurich (Switzerland); Rychen, J [Nanonis GmbH, Technoparkstrasse 1, 8005 Zurich (Switzerland)], E-mail: astemmer@ethz.ch

    2008-12-01

    Electrostatic forces generated by contact potential differences, localized charges, or externally applied voltages play a crucial role in atomic force microscopy. Electrostatic forces mediate the non-contact measurement of local potentials by the Kelvin probe technique, enabling compositional mapping of surfaces. However, if not compensated properly, electrostatic forces lead to height errors in topography images acquired in tapping mode. We present a single scan Kelvin probe force microscopy technique that compensates local electrostatic forces and allows simultaneous height and potential measurements in tapping mode. Electrostatic forces also direct the localized assembly of structures in nano-xerography. Here we describe how positive charges, written into a thin film of poly(methyl)methacrylate with the conductive tip of an atomic force microscope, guide the deposition of carboxyl-functionalized multiwalled carbon nanotubes suspended in isopropyl-alcohol.

  7. K-Vacancy Production in the Collision of Highly Charged Relativistic Ions With Heavy Atoms

    OpenAIRE

    Khabibullaev, P. K.

    2000-01-01

    A general expression for the cross section of the inelastic collision of relativistic highly charged ion with heavy (relativistic) atoms is obtained using the generalized eikonal approximation. In the ultrarelativistic limit, the obtained formula coincides with a known exact one. As an application of the obtained result, probability and cross section of the K-vacany production in the U92+ - U91+ collision are calculated.

  8. Highly charged ions for atomic clocks, quantum information, and search for α variation.

    Science.gov (United States)

    Safronova, M S; Dzuba, V A; Flambaum, V V; Safronova, U I; Porsev, S G; Kozlov, M G

    2014-07-18

    We propose 10 highly charged ions as candidates for the development of next generation atomic clocks, quantum information, and search for α variation. They have long-lived metastable states with transition wavelengths to the ground state between 170-3000 nm, relatively simple electronic structure, stable isotopes, and high sensitivity to α variation (e.g., Sm(14+), Pr(10+), Sm(13+), Nd(10+)). We predict their properties crucial for the experimental exploration and highlight particularly attractive systems for these applications.

  9. K-Vacancy Production in the Collision of Highly Charged Relativistic Ions With Heavy Atoms

    OpenAIRE

    KHABIBULLAEV, P. K.

    2000-01-01

    A general expression for the cross section of the inelastic collision of relativistic highly charged ion with heavy (relativistic) atoms is obtained using the generalized eikonal approximation. In the ultrarelativistic limit, the obtained formula coincides with a known exact one. As an application of the obtained result, probability and cross section of the K-vacany production in the U92+ - U91+ collision are calculated.

  10. Single-artificial-atom lasing using a voltage-biased superconducting charge qubit

    Energy Technology Data Exchange (ETDEWEB)

    Ashhab, S; Johansson, J R; Zagoskin, A M; Nori, Franco [Frontier Research System, Institute of Physical and Chemical Research (RIKEN), Wako-shi, Saitama 351-0198 (Japan)], E-mail: ashhab@riken.jp

    2009-02-15

    We consider a system composed of a single artificial atom coupled to a cavity mode. The artificial atom is biased such that the most dominant relaxation process in the system takes the atom from its ground state to its excited state, thus ensuring population inversion. A recent experimental manifestation of this situation was achieved using a voltage-biased superconducting charge qubit. Even under the condition of 'inverted relaxation', lasing action can be suppressed if the 'relaxation' rate is larger than a certain threshold value. Using simple transition-rate arguments and a semiclassical calculation, we derive analytic expressions for the lasing suppression condition and the state of the cavity in both the lasing and suppressed-lasing regimes. The results of numerical calculations agree very well with the analytically derived results. We start by analyzing a simplified two-level-atom model, and we then analyze a three-level-atom model that should describe accurately the recently realized superconducting artificial-atom laser.

  11. Surface-charge differentiation of streptavidin and avidin by atomic force microscopy-force spectroscopy.

    Science.gov (United States)

    Almonte, Lisa; Lopez-Elvira, Elena; Baró, Arturo M

    2014-09-15

    Chemical information can be obtained by using atomic force microscopy (AFM) and force spectroscopy (FS) with atomic or molecular resolution, even in liquid media. The aim of this paper is to demonstrate that single molecules of avidin and streptavidin anchored to a biotinylated bilayer can be differentiated by using AFM, even though AFM topographical images of the two proteins are remarkably alike. At physiological pH, the basic glycoprotein avidin is positively charged, whereas streptavidin is a neutral protein. This charge difference can be determined with AFM, which can probe electrostatic double-layer forces by using FS. The force curves, owing to the electrostatic interaction, show major differences when measured on top of each protein as well as on the lipid substrate. FS data show that the two proteins are negatively charged. Nevertheless, avidin and streptavidin can be clearly distinguished, thus demonstrating the sensitivity of AFM to detect small changes in the charge state of macromolecules. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. The selectivity of charged phenyl radicals in hydrogen atom abstraction reactions with isopropanol.

    Science.gov (United States)

    Jing, Linhong; Guler, Leonard P; Pates, George; Kenttämaa, Hilkka I

    2008-10-09

    The vertical electron affinity is demonstrated to be a key factor in controlling the selectivity of charged phenyl radicals in hydrogen atom abstraction from isopropanol in the gas phase. The measurement of the total reaction efficiencies (hydrogen and/or deuterium atom abstraction) for unlabeled and partially deuterium-labeled isopropanol, and the branching ratios of hydrogen and deuterium atom abstraction, by using a Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer, allowed the determination of the selectivity for each site in the unlabeled isopropanol. Examination of hydrogen atom abstraction from isopropanol by eight structurally different radicals revealed that the preferred site is the CH group. The selectivity of the charged phenyl radicals correlates with the radical's vertical electron affinity and the reaction efficiency. The smaller the vertical electron affinity of a radical, the lower its reactivity, and the greater the preference for the thermodynamically favored CH group over the CH3 group or the OH group. As the vertical electron affinity increases from 4.87 to 6.28 eV, the primary kinetic isotope effects decrease from 2.9 to 1.3 for the CD group, and the mixture of primary and alpha-secondary kinetic isotopes decreases from 6.0 to 2.4 for the CD3 group.

  13. Ultracold, radiative charge transfer in hybrid Yb ion - Rb atom traps

    CERN Document Server

    McLaughlin, B M; Lane, I C; McCann, J F

    2014-01-01

    Ultracold hybrid ion-atom traps offer the possibility of microscopic manipulation of quantum coherences in the gas using the ion as a probe. However, inelastic processes, particularly charge transfer can be a significant process of ion loss and has been measured experimentally for the Yb$^{+}$ ion immersed in a Rb vapour. We use first-principles quantum chemistry codes to obtain the potential energy curves and dipole moments for the lowest-lying energy states of this complex. Calculations for the radiative decay processes cross sections and rate coefficients are presented for the total decay processes. Comparing the semi-classical Langevin approximation with the quantum approach, we find it provides a very good estimate of the background at higher energies. The results demonstrate that radiative decay mechanisms are important over the energy and temperature region considered. In fact, the Langevin process of ion-atom collisions dominates cold ion-atom collisions. For spin dependent processes \\cite{kohl13} the...

  14. Prospects of charged-oscillator quantum-state generation with Rydberg atoms

    Science.gov (United States)

    Stevenson, Robin; Minář, Jiří; Hofferberth, Sebastian; Lesanovsky, Igor

    2016-10-01

    We explore the possibility of engineering quantum states of a charged mechanical oscillator by coupling it to a stream of atoms in superpositions of high-lying Rydberg states. Our scheme relies on the driving of a two-phonon resonance within the oscillator by coupling it to an atomic two-photon transition. This approach effectuates a controllable open system dynamics on the oscillator that in principle permits versatile dissipative creation of squeezed and other nonclassical states which are central to sensing applications or for studies of fundamental questions concerning the boundary between classical and quantum-mechanical descriptions of macroscopic objects. We show that these features survive thermal coupling of the oscillator with the environment. We perform a detailed feasibility study finding that current state-of-the-art parameters result in atom-oscillator couplings which are too weak to efficiently implement the proposed oscillator state preparation protocol. Finally, we comment on ways to circumvent the present limitations.

  15. Atomic charge transfer-counter polarization effects determine infrared CH intensities of hydrocarbons: a quantum theory of atoms in molecules model.

    Science.gov (United States)

    Silva, Arnaldo F; Richter, Wagner E; Meneses, Helen G C; Bruns, Roy E

    2014-11-14

    Atomic charge transfer-counter polarization effects determine most of the infrared fundamental CH intensities of simple hydrocarbons, methane, ethylene, ethane, propyne, cyclopropane and allene. The quantum theory of atoms in molecules/charge-charge flux-dipole flux model predicted the values of 30 CH intensities ranging from 0 to 123 km mol(-1) with a root mean square (rms) error of only 4.2 km mol(-1) without including a specific equilibrium atomic charge term. Sums of the contributions from terms involving charge flux and/or dipole flux averaged 20.3 km mol(-1), about ten times larger than the average charge contribution of 2.0 km mol(-1). The only notable exceptions are the CH stretching and bending intensities of acetylene and two of the propyne vibrations for hydrogens bound to sp hybridized carbon atoms. Calculations were carried out at four quantum levels, MP2/6-311++G(3d,3p), MP2/cc-pVTZ, QCISD/6-311++G(3d,3p) and QCISD/cc-pVTZ. The results calculated at the QCISD level are the most accurate among the four with root mean square errors of 4.7 and 5.0 km mol(-1) for the 6-311++G(3d,3p) and cc-pVTZ basis sets. These values are close to the estimated aggregate experimental error of the hydrocarbon intensities, 4.0 km mol(-1). The atomic charge transfer-counter polarization effect is much larger than the charge effect for the results of all four quantum levels. Charge transfer-counter polarization effects are expected to also be important in vibrations of more polar molecules for which equilibrium charge contributions can be large.

  16. On new definitions of SI base units. Why is the "atomic" kilogram preferable

    CERN Document Server

    Bronnikov, K A; Kalinin, M I; Khruschov, V V; Kononogov, S A; Melnikov, V N

    2014-01-01

    We discuss the role of fundamental constants and measurement data for the Planck, Avogadro and Boltzmann constants and the elementary electric charge in connection with the planned transition to new definitions of four base SI units (the kilogram, mole, ampere and kelvin) in terms of fixed values of these constants. It is proposed to choose a new definition of any base SI unit in terms of a particular fundamental physical constant using a number of criteria, or principles, such as succession relative to the current SI, a sufficient stability of the new unit standards, and concordance between physical dimensions of the unit and the corresponding fundamental constant. It is argued that a redefinition of the kilogram and mole by fixing the values of the atomic mass unit and the Avogadro constant satisfies all these criteria and bears some more advantages against the version with fixed Planck constant: a well founded approach to definition of the ampere and the opportunity to preserve the current relationship bet...

  17. A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets.

    Science.gov (United States)

    Mukherjee, Goutam; Patra, Niladri; Barua, Poranjyoti; Jayaram, B

    2011-04-15

    We report here a new and fast approach [Transferable Partial Atomic Charge Model (TPACM4)-upto four bonds] for deriving the partial atomic charges of small molecules for use in protein/DNA-ligand docking and scoring. We have created a look-up table of 5302 atom types to cover the chemical space of C, H, O, N, S, P, F, Cl, and Br atoms in small molecules together with their quantum mechanical RESP fit charges. The atom types defined span diverse plausible chemical environments of each atom in a molecule. The partial charge on any atom in a given molecule is then assigned by a reference to the look-up table. We tested the sensitivity of the TPACM4 partial charges in estimates of hydrogen bond dimers energies, solvation free energies and protein-ligand binding free energies. An average error ±1.11 kcal/mol and a correlation coefficient of 0.90 is obtained in the calculated protein-ligand binding free energies vis-à-vis an RMS error of ±1.02 kcal/mol and a correlation coefficient of 0.92 obtained with RESP fit charges in comparison to experiment. Similar accuracies are realized in predictions of hydrogen bond energies and solvation free energies of small molecules. For a molecule containing 50-55 atoms, the method takes on the order of milliseconds on a single processor machine to assign partial atomic charges. The TPACM4 programme has been web-enabled and made freely accessible at http://www.scfbio-iitd.res.in/software/drugdesign/charge.jsp.

  18. Grazing incidence collisions of ions and atoms with surfaces: from charge exchange to atomic diffraction; Collisions rasantes d'ions ou d'atomes sur les surfaces: de l'echange de charge a la diffraction atomique

    Energy Technology Data Exchange (ETDEWEB)

    Rousseau, P

    2006-09-15

    This thesis reports two studies about the interaction with insulating surfaces of keV ions or atoms under grazing incidence. The first part presents a study of charge exchange processes occurring during the interaction of singly charged ions with the surface of NaCl. In particular, by measuring the scattered charge fraction and the energy loss in coincidence with electron emission, the neutralization mechanism is determined for S{sup +}, C{sup +}, Xe{sup +}, H{sup +}, O{sup +}, Kr{sup +}, N{sup +}, Ar{sup +}, F{sup +}, Ne{sup +} and He{sup +}. These results show the importance of the double electron capture as neutralization process for ions having too much potential energy for resonant capture and not enough for Auger neutralization. We have also studied the ionisation of the projectile and of the surface, and the different Auger-like neutralization processes resulting in electron emission, population of conduction band or excited state. For oxygen scattering, we have measured an higher electron yield in coincidence with scattered negative ion than with scattered atom suggesting the transient formation above the surface of the oxygen doubly negative ion. The second study deals with the fast atom diffraction, a new phenomenon observed for the first time during this work. Due to the large parallel velocity, the surface appears as a corrugated wall where rows interfere. Similarly to the Thermal Atom Scattering the diffraction pattern corresponds to the surface potential and is sensitive to vibrations. We have study the H-NaCl and He-LiF atom-surface potentials in the 20 meV - 1 eV range. This new method offers interesting perspectives for surface characterisation. (author)

  19. Kinetic theory and atomic physics corrections for determination of ion velocities from charge-exchange spectroscopy

    Science.gov (United States)

    Muñoz Burgos, J. M.; Burrell, K. H.; Solomon, W. M.; Grierson, B. A.; Loch, S. D.; Ballance, C. P.; Chrystal, C.

    2013-09-01

    Charge-exchange spectroscopy is a powerful diagnostic tool for determining ion temperatures, densities and rotational velocities in tokamak plasmas. This technique depends on detailed understanding of the atomic physics processes that affect the measured apparent velocities with respect to the true ion rotational velocities. These atomic effects are mainly due to energy dependence of the charge-exchange cross-sections, and in the case of poloidal velocities, due to gyro-motion of the ion during the finite lifetime of the excited states. Accurate lifetimes are necessary for correct interpretation of measured poloidal velocities, specially for high density plasma regimes on machines such as ITER, where l-mixing effects must be taken into account. In this work, a full nl-resolved atomic collisional radiative model coupled with a full kinetic calculation that includes the effects of electric and magnetic fields on the ion gyro-motion is presented for the first time. The model directly calculates from atomic physics first principles the excited state lifetimes that are necessary to evaluate the gyro-orbit effects. It is shown that even for low density plasmas where l-mixing effects are unimportant and coronal conditions can be assumed, the nl-resolved model is necessary for an accurate description of the gyro-motion effects to determine poloidal velocities. This solution shows good agreement when compared to three QH-mode shots on DIII-D, which contain a wide range of toroidal velocities and high ion temperatures where greater atomic corrections are needed. The velocities obtained from the model are compared to experimental velocities determined from co- and counter-injection of neutral beams on DIII-D.

  20. Scrape-off layer modeling with kinetic or diffusion description of charge-exchange atoms

    Science.gov (United States)

    Tokar, M. Z.

    2016-12-01

    Hydrogen isotope atoms, generated by charge-exchange (c-x) of neutral particles recycling from the first wall of a fusion reactor, are described either kinetically or in a diffusion approximation. In a one-dimensional (1-D) geometry, kinetic calculations are accelerated enormously by applying an approximate pass method for the assessment of integrals in the velocity space. This permits to perform an exhaustive comparison of calculations done with both approaches. The diffusion approximation is deduced directly from the velocity distribution function of c-x atoms in the limit of charge-exchanges with ions occurring much more frequently than ionization by electrons. The profiles across the flux surfaces of the plasma parameters averaged along the main part of the scrape-off layer (SOL), beyond the X-point and divertor regions, are calculated from the one-dimensional equations where parallel flows of charged particles and energy towards the divertor are taken into account as additional loss terms. It is demonstrated that the heat losses can be firmly estimated from the SOL averaged parameters only; for the particle loss the conditions in the divertor are of importance and the sensitivity of the results to the so-called "divertor impact factor" is investigated. The coupled 1-D models for neutral and charged species, with c-x atoms described either kinetically or in the diffusion approximation, are applied to assess the SOL conditions in a fusion reactor, with the input parameters from the European DEMO project. It is shown that the diffusion approximation provides practically the same profiles across the flux surfaces for the plasma density, electron, and ion temperatures, as those obtained with the kinetic description for c-x atoms. The main difference between the two approaches is observed in the characteristics of these species themselves. In particular, their energy flux onto the wall is underestimated in calculations with the diffusion approximation by 20 %-30

  1. Potential merits for substorm research from imaging of charge-exchange neutral atoms

    Directory of Open Access Journals (Sweden)

    I. A. Daglis

    Full Text Available The in situ observations of the Earth magnetosphere performed over the past decades of space research have provided a rather good understanding of many partial localized processes of the magnetospheric substorm. The continuing lack of global observations inhibits the construction of a coherent picture of the substorm as a whole, which is actually determined by the coupling of the partial processes. In this context the importance of global observations for the advancement of magnetospheric substorm studies is critical. This paper presents briefly a promising technique of global observations, namely the imaging of charge exchange neutral atoms, or neutral atom imaging (NAI of the magnetosphere. Model and theoretical estimates of charge-exchange neutral atom fluxes, as well as appropriate spacecraft orbit and instrumentation requirements are presented and discussed for specific regions of interest and vantage points. The potential merits of NAI for substorm research are presented along with possible combinations with other types of observational methods. Substorm issues that would benefit from NAI should include among others the assessment of the ionospheric contribution to the hot magnetospheric plasma, the relative importance of various ionospheric ion source regions, the resolution of spatial and temporal characteristics of substorm ion injections. NAI observations can be precious complements to local observations and lead to the understanding of how local processes, many of which are resolved quite well today, combine to form the global process of the magnetospheric substorm.

  2. Electron crystallography of ultrathin 3D protein crystals: atomic model with charges.

    Science.gov (United States)

    Yonekura, Koji; Kato, Kazuyuki; Ogasawara, Mitsuo; Tomita, Masahiro; Toyoshima, Chikashi

    2015-03-17

    Membrane proteins and macromolecular complexes often yield crystals too small or too thin for even the modern synchrotron X-ray beam. Electron crystallography could provide a powerful means for structure determination with such undersized crystals, as protein atoms diffract electrons four to five orders of magnitude more strongly than they do X-rays. Furthermore, as electron crystallography yields Coulomb potential maps rather than electron density maps, it could provide a unique method to visualize the charged states of amino acid residues and metals. Here we describe an attempt to develop a methodology for electron crystallography of ultrathin (only a few layers thick) 3D protein crystals and present the Coulomb potential maps at 3.4-Å and 3.2-Å resolution, respectively, obtained from Ca(2+)-ATPase and catalase crystals. These maps demonstrate that it is indeed possible to build atomic models from such crystals and even to determine the charged states of amino acid residues in the Ca(2+)-binding sites of Ca(2+)-ATPase and that of the iron atom in the heme in catalase.

  3. Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms.

    Science.gov (United States)

    Van Aggelen, Helen; Bultinck, Patrick; Verstichel, Brecht; Van Neck, Dimitri; Ayers, Paul W

    2009-07-21

    The behaviour of diatomic molecules is examined using the variational second-order density matrix method under the P, Q and G conditions. It is found that the method describes the dissociation limit incorrectly, with fractional charges on the well-separated atoms. This can be traced back to the behaviour of the energy versus the number of electrons for the isolated atoms. It is shown that the energies for fractional charges are much too low.

  4. Temperature-dependent kinetics of charge transfer, hydrogen-atom transfer, and hydrogen-atom expulsion in the reaction of CO+ with CH4 and CD4.

    Science.gov (United States)

    Melko, Joshua J; Ard, Shaun G; Johnson, Ryan S; Shuman, Nicholas S; Guo, Hua; Viggiano, Albert A

    2014-09-18

    We have determined the rate constants and branching ratios for the reactions of CO(+) with CH4 and CD4 in a variable-temperature selected ion flow tube. We find that the rate constants are collisional for all temperatures measured (193-700 K for CH4 and 193-500 K for CD4). For the CH4 reaction, three product channels are identified, which include charge transfer (CH4(+) + CO), H-atom transfer (HCO(+) + CH3), and H-atom expulsion (CH3CO(+) + H). H-atom transfer is slightly preferred to charge transfer at low temperature, with the charge-transfer product increasing in contribution as the temperature is increased (H-atom expulsion is a minor product for all temperatures). Analogous products are identified for the CD4 reaction. Density functional calculations on the CO(+) + CH4 reaction were also conducted, revealing that the relative temperature dependences of the charge-transfer and H-atom transfer pathways are consistent with an initial charge transfer followed by proton transfer.

  5. A comparison of united atom, explicit atom, and coarse-grained simulation models for poly(ethylene oxide).

    Science.gov (United States)

    Chen, Chunxia; Depa, Praveen; Sakai, Victoria García; Maranas, Janna K; Lynn, Jeffrey W; Peral, Inmaculada; Copley, John R D

    2006-06-21

    We compare static and dynamic properties obtained from three levels of modeling for molecular dynamics simulation of poly(ethylene oxide) (PEO). Neutron scattering data are used as a test of each model's accuracy. The three simulation models are an explicit atom (EA) model (all the hydrogens are taken into account explicitly), a united atom (UA) model (CH(2) and CH(3) groups are considered as a single unit), and a coarse-grained (CG) model (six united atoms are taken as one bead). All three models accurately describe the PEO static structure factor as measured by neutron diffraction. Dynamics are assessed by comparison to neutron time of flight data, which follow self-motion of protons. Hydrogen atom motion from the EA model and carbon/oxygen atom motion from the UA model closely follow the experimental hydrogen motion, while hydrogen atoms reinserted in the UA model are too fast. The EA and UA models provide a good description of the orientation properties of C-H vectors measured by nuclear magnetic resonance experiments. Although dynamic observables in the CG model are in excellent agreement with their united atom counterparts, they cannot be compared to neutron data because the time after which the CG model is valid is greater than the neutron decay times.

  6. 38 CFR 36.4232 - Allowable fees and charges; manufactured home unit.

    Science.gov (United States)

    2010-07-01

    ... operator-assisted telephone, terminal entry, or central processing unit-to-central processing unit (CPU-to... charges; manufactured home unit. 36.4232 Section 36.4232 Pensions, Bonuses, and Veterans' Relief... Manufactured Homes and Lots, Including Site Preparation Financing Manufactured Home Units § 36.4232 Allowable...

  7. Flow-induced charge modulation in superfluid atomic fermions loaded into an optical kagome lattice.

    Science.gov (United States)

    Yamamoto, Daisuke; Sato, Chika; Nikuni, Tetsuro; Tsuchiya, Shunji

    2013-04-05

    We study the superfluid state of atomic fermions in a tunable optical kagome lattice motivated by recent experiments. We show that the imposed superflow induces spatial modulations in the density and order parameter of the pair condensate and leads to a charge modulated superfluid state analogous to a supersolid state. The spatial modulations in the superfluid emerge due to the geometric effect of the kagome lattice that introduces anisotropy in hopping amplitudes of fermion pairs in the presence of superflow. We also study superflow instabilities and find that the critical current limited by the dynamical instability is quite enhanced due to the large density of states associated with the flatband. The charge modulated superfluid state can sustain high temperatures close to the transition temperature that is also enhanced due to the flatband and is therefore realizable in experiments.

  8. Electric-field-dependent charge delocalization from dopant atoms in silicon junctionless nanowire transistor

    Science.gov (United States)

    Wang, Hao; Han, Wei-Hua; Zhao, Xiao-Song; Zhang, Wang; Lyu, Qi-Feng; Ma, Liu-Hong; Yang, Fu-Hua

    2016-10-01

    We study electric-field-dependent charge delocalization from dopant atoms in a silicon junctionless nanowire transistor by low-temperature electron transport measurement. The Arrhenius plot of the temperature-dependent conductance demonstrates the transport behaviors of variable-range hopping (below 30 K) and nearest-neighbor hopping (above 30 K). The activation energy for the charge delocalization gradually decreases due to the confinement potential of the conduction channel decreasing from the threshold voltage to the flatband voltage. With the increase of the source-drain bias, the activation energy increases in a temperature range from 30 K to 100 K at a fixed gate voltage, but decreases above the temperature of 100 K. Project supported partly by the National Key R & D Program of China (Grant No. 2016YFA02005003) and the National Natural Science Foundation of China (Grant Nos. 61376096 and 61327813).

  9. ANISOTROPY EFFECTS IN SINGLE-ELECTRON TRANSFER BETWEEN LASER-EXCITED ATOMS AND HIGHLY-CHARGED IONS

    NARCIS (Netherlands)

    1995-01-01

    Recent collision experiments are reviewed in which one-electron transfer between laser excited target atoms and (highly charged) keV-ions has been studied. Especially results showing a dependence of the charge exchange on the initial target orbital alignment are discussed. The question to what exten

  10. A setup for transmission measurements of low energy multiply charged ions through free-standing few atomic layer films

    Science.gov (United States)

    Smejkal, V.; Gruber, E.; Wilhelm, R. A.; Brandl, L.; Heller, R.; Facsko, S.; Aumayr, F.

    2016-09-01

    We report the design and testing of a setup for transmission measurements of multiply charged ions through free-standing films with a thickness of a few atomic layers. The investigation thereof can yield deeper insight into charge equilibration and pre-equilibrium stopping phenomena which can ultimately be used to specifically tailor and modify these materials.

  11. ANISOTROPY EFFECTS IN SINGLE-ELECTRON TRANSFER BETWEEN LASER-EXCITED ATOMS AND HIGHLY-CHARGED IONS

    NARCIS (Netherlands)

    Recent collision experiments are reviewed in which one-electron transfer between laser excited target atoms and (highly charged) keV-ions has been studied. Especially results showing a dependence of the charge exchange on the initial target orbital alignment are discussed. The question to what

  12. ANISOTROPY EFFECTS IN SINGLE-ELECTRON TRANSFER BETWEEN LASER-EXCITED ATOMS AND HIGHLY-CHARGED IONS

    NARCIS (Netherlands)

    1995-01-01

    Recent collision experiments are reviewed in which one-electron transfer between laser excited target atoms and (highly charged) keV-ions has been studied. Especially results showing a dependence of the charge exchange on the initial target orbital alignment are discussed. The question to what exten

  13. Imaging of oxide charges and contact potential difference fluctuations in Atomic Layer Deposited AL203 on Si

    NARCIS (Netherlands)

    Sturm, J.M.; Zinine, A.; Wormeester, H.; Poelsema, B.; Bankras, R.G.; Holleman, J.; Schmitz, J.

    2005-01-01

    Ultrathin 2.5 nm high-k aluminum oxide (Al2O3) films on p-type silicon (001) deposited by atomic layer deposition (ALD) were investigated with noncontact atomic force microscopy (NC-AFM) in ultrahigh vacuum, using a conductive tip. Constant force gradient images revealed the presence of oxide charge

  14. Ionization and charge transfer in high-energy ion-atom collisions

    Energy Technology Data Exchange (ETDEWEB)

    Schlachter, A.S.; Berkner, K.H.; Stearns, J.W.; Schmidt-Boecking, H.; Kelbch, S.; Ullrich, J.; Hagmann, S.; Richard, P.; Stockli, M.P.; Graham, W.G.

    1986-11-01

    Electron capture and loss by fast highly charged ions in a gas target, and ionization of the target by passage of the fast projectile beam, are fundamental processes in atomic physics. These processes, along with excitation, can be experimentally studied separately (''singles'') or together (''coincidence''). This paper is a review of recent results on singles measurements for electron capture and loss and for target ionization, for velocities which are generally high relative to the active electron, including recent ionization measurements for a nearly relativistic projectile. 11 refs., 6 figs.

  15. Correlated double electron capture in slow, highly charged ion-atom collisions

    Energy Technology Data Exchange (ETDEWEB)

    Stolterfoht, N.; Havener, C.C.; Phaneuf, R.A.; Swenson, J.K.; Shafroth, S.M.; Meyer, F.W.

    1986-01-01

    Recent measurements of autoionization electrons produced in slow, highly charged ion-atom collisions are reviewed. Mechanisms for double electron capture into equivalent and nonequivalent configurations are analyzed by comparing the probabilities for the creation of L/sub 1/L/sub 23/X Coster Kronig electrons and L-Auger electrons. It is shown that the production of the Coster-Kronig electrons is due to electron correlation effects whose analysis leads beyond the independent-particle model. The importance of correlation effects on different capture mechanisms is discussed. 28 refs., 6 figs.

  16. Correlated charge-changing ion-atom collisions. Progress report, February 16, 1990--February 15, 1993

    Energy Technology Data Exchange (ETDEWEB)

    Tanis, J.A.

    1993-02-01

    This report summarizes the progress and accomplishments in accelerator atomic physics research supported by DOE grant DE-FG02-87ER13778 from February 16, 1990 through February 15, 1993. This work involves the experimental investigation of atomic interactions in collisions of charged projectiles with neutral targets or electrons, with particular emphasis on two-electron interactions and electron-correlation effects. The processes studied are of interest both from fundamental and applied points of view. In the latter case, results are obtained which are relevant to the understanding of laboratory and astrophysical plasmas, highly-excited (Rydberg) and continuum states of atoms and ions, atomic structure effects, the interaction of ions with surfaces, and the development of heavy-ion storage-rings. The results obtained have provided the basis for several M.A. thesis projects at Western Michigan and several Ph.D. dissertation projects are currently underway. Summaries of work completed and work in progress are given below in Section II. This research has resulted in 26 papers (in print and in press), 12 invited presentations at national and international meetings, and 28 contributed presentations as detailed in Section III.

  17. Molecular electronegativity in density functional theory (II) --Direct calculation of group electronegativity and the atomic charges in a group

    Institute of Scientific and Technical Information of China (English)

    杨忠志; 沈尔忠

    1996-01-01

    On the basis of a more precise expression of the atomic effective electronegativity deduced from the density functional theory and electronegativity equalization principle, a new scheme for calculating the group electronegativity and the atomic charges in a group is proposed and programed, and various parameters of electronegativity and hardness are given for some common atoms. Through calculation, analysis and comparison of more than one hundred groups, it is shown that the results from this scheme are reasonable and may be extended.

  18. Fast Atomic Charge Calculation for Implementation into a Polarizable Force Field and Application to an Ion Channel Protein

    Directory of Open Access Journals (Sweden)

    Raiker Witter

    2015-01-01

    Full Text Available Polarization of atoms plays a substantial role in molecular interactions. Class I and II force fields mostly calculate with fixed atomic charges which can cause inadequate descriptions for highly charged molecules, for example, ion channels or metalloproteins. Changes in charge distributions can be included into molecular mechanics calculations by various methods. Here, we present a very fast computational quantum mechanical method, the Bond Polarization Theory (BPT. Atomic charges are obtained via a charge calculation method that depend on the 3D structure of the system in a similar way as atomic charges of ab initio calculations. Different methods of population analysis and charge calculation methods and their dependence on the basis set were investigated. A refined parameterization yielded excellent correlation of R=0.9967. The method was implemented in the force field COSMOS-NMR and applied to the histidine-tryptophan-complex of the transmembrane domain of the M2 protein channel of influenza A virus. Our calculations show that moderate changes of side chain torsion angle χ1 and small variations of χ2 of Trp-41 are necessary to switch from the inactivated into the activated state; and a rough two-side jump model of His-37 is supported for proton gating in accordance with a flipping mechanism.

  19. Balancing simulation accuracy and efficiency with the Amber united atom force field.

    Science.gov (United States)

    Hsieh, Meng-Juei; Luo, Ray

    2010-03-04

    We have analyzed the quality of a recently proposed Amber united-atom model and its overall efficiency in ab initio folding and thermodynamic sampling of two stable beta-hairpins. It is found that the mean backbone structures are quite consistent between the simulations in the united-atom and its corresponding all-atom models in Amber. More importantly, the simulated beta turns are also consistent between the two models. Finally, the chemical shifts on H alpha are highly consistent between simulations in the two models, although the simulated chemical shifts are lower than experiment, indicating less structured peptides, probably due to the omission of the hydrophobic term in the simulations. More interestingly, the stabilities of both beta-hairpins at room temperature are similar to those derived from the NMR measurement, whether the united-atom or the all-atom model is used. Detailed analysis shows high percentages of backbone torsion angles within the beta region and high percentages of native contacts. Given the reasonable quality of the united-atom model with respect to experimental data, we have further studied the simulation efficiency of the united-atom model over the all-atom model. Our data shows that the united-atom model is a factor of 6-8 faster than the all-atom model as measured with the ab initio first pass folding time for the two tested beta-hairpins. Detailed structural analysis shows that all ab initio folded trajectories enter the native basin, whether the united-atom model or the all-atom model is used. Finally, we have also studied the simulation efficiency of the united-atom model as measured in terms of how fast thermodynamic convergence can be achieved. It is apparent that the united-atom simulations reach convergence faster than the all-atom simulations with respect to both mean potential energies and mean native contacts. These findings show that the efficiency of the united-atom model is clearly beyond the per-step dynamics simulation

  20. Measurements of atomic parameters of highly charged ions for interpreting astrophysical spectra

    Energy Technology Data Exchange (ETDEWEB)

    Brown, G.V.; Beiersdorfer, P.; Utter, S.B. [Lawrence Livermore National Lab., CA (United States); Boyce, K.R.; Gendreau, K.C.; Kelley, R.; Porter, F.S. [National Aeronautics and Space Administration, Greenbelt, MD (United States). Goddard Space Flight Center; Gu, M.F.; Kahn, S.M.; Savin, D.W. [Columbia Univ., New York, NY (United States); Gygax, J. [Swales and Associates, Beltsville, MD (United States)

    2001-07-01

    High-resolution X-ray spectra obtained by the Chandra X-ray Observatory and the X-ray Multi-Mirror Mission put new demands on atomic data including line positions, excitation cross sections, and radiative rates of cosmically-abundant highly-charged ions. To address this need, we are performing measurements of the line emission from ions of cosmically abundant elements. The data are obtained at the LLNL Electron Beam Ion Trap and focus on cross sections for electron-impact excitation, dielectronic recombination, and resonance excitation as well as atomic structure measurements. We find that ratios of the electron-impact excitation cross sections of singlet and triplet levels are systematically different from the calculated values in the case of many highly charged ions. This, for example, has a profound impact on inferring optical depths from solar and stellar atmospheres. Moreover, new line identifications are presented that resolve some long-standing puzzles in the interpretation of solar data, and the importance of resonance contributions to the spectral emission is assessed. (orig.)

  1. Automation of the CHARMM General Force Field (CGenFF) II: Assignment of bonded parameters and partial atomic charges

    Science.gov (United States)

    Vanommeslaeghe, K.; Raman, E. Prabhu; MacKerell, A. D.

    2012-01-01

    Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug candidates interacting with biological systems. In these simulations, the biological part is typically represented by a specialized biomolecular force field, while the drug is represented by a matching general (organic) force field. In order to apply these general force fields to an arbitrary drug-like molecule, functionality for assignment of atom types, parameters and partial atomic charges is required. In the present article, algorithms for the assignment of parameters and charges for the CHARMM General Force Field (CGenFF) are presented. These algorithms rely on the existing parameters and charges that were determined as part of the parametrization of the force field. Bonded parameters are assigned based on the similarity between the atom types that define said parameters, while charges are determined using an extended bond-charge increment scheme. Charge increments were optimized to reproduce the charges on model compounds that were part of the parametrization of the force field. A “penalty score” is returned for every bonded parameter and charge, allowing the user to quickly and conveniently assess the quality of the force field representation of different parts of the compound of interest. Case studies are presented to clarify the functioning of the algorithms and the significance of their output data. PMID:23145473

  2. DDEC6: A Method for Computing Even-Tempered Net Atomic Charges in Periodic and Nonperiodic Materials

    CERN Document Server

    Manz, Thomas A

    2015-01-01

    Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize key information about the partitioning of electrons among atoms in materials. Although widely used, there is currently no atomic population analysis method suitable for being used as a default method in quantum chemistry programs. To address this challenge, we introduce a new atoms-in-materials method with the following nine properties: (1) exactly one electron distribution is assigned to each atom, (2) core electrons are assigned to the correct host atom, (3) NACs are formally independent of the basis set type because they are functionals of the total electron distribution, (4) the assigned atomic electron distributions give an efficiently converging polyatomic multipole expansion, (5) the assigned NACs usually follow Pauling scale electronegativity trends, (6) NACs for a particular element have good transferability among different conformations that are equivalently bonded, (7) the assigned NACs are chemically consiste...

  3. Superior visible light hydrogen evolution of Janus bilayer junctions via atomic-level charge flow steering.

    Science.gov (United States)

    Li, Jie; Zhan, Guangming; Yu, Ying; Zhang, Lizhi

    2016-05-09

    Although photocatalytic hydrogen evolution (PHE) is ideal for solar-to-fuel conversion, it remains challenging to construct a highly efficient PHE system by steering the charge flow in a precise manner. Here we tackle this challenge by assembling 1T MoS2 monolayers selectively and chemically onto (Bi12O17) end-faces of Bi12O17Cl2 monolayers to craft two-dimensional (2D) Janus (Cl2)-(Bi12O17)-(MoS2) bilayer junctions, a new 2D motif different from van der Waals heterostructure. Electrons and holes from visible light-irradiated Bi12O17Cl2 are directionally separated by the internal electric field to (Bi12O17) and (Cl2) end-faces, respectively. The separated electrons can further migrate to MoS2 via Bi-S bonds formed between (Bi12O17) and MoS2 monolayers. This atomic-level directional charge separation endows the Janus bilayers with ultralong carrier lifetime of 3,446 ns and hence a superior visible-light PHE rate of 33 mmol h(-1) g(-1). Our delineated Janus bilayer junctions on the basis of the oriented assembly of monolayers presents a new design concept to effectively steer the charge flow for PHE.

  4. Merit of ground-state electronegativities; a reply to ``Comments on `Introduction to the chemistry of fractionally charged atoms: Electronegativity' ''

    Science.gov (United States)

    Lackner, Klaus S.; Zweig, George

    1987-09-01

    The arguments presented in the Comment by Liebman and Huheey are shown to be incorrect. The operational equivalence of Mulliken ground-state electronegativities and Pauling electronegativities is demonstrated for neutral atoms. It is shown that ground-state electronegativities and valence-state electronegativities for both neutral atoms and ions are also operationally equivalent. A single electronegativity scale based on Mulliken ground-state electronegativities may therefore be used for neutral atoms, ions, and fractionally charged atoms, as originally implied in the paper by Lackner and Zweig.

  5. Spectroscopic Investigations of Highly Charged Tungsten Ions - Atomic Spectroscopy and Fusion Plasma Diagnostics

    Energy Technology Data Exchange (ETDEWEB)

    Clementson, Joel [Lund Univ. (Sweden)

    2010-05-01

    The spectra of highly charged tungsten ions have been investigated using x-ray and extreme ultraviolet spectroscopy. These heavy ions are of interest in relativistic atomic structure theory, where high-precision wavelength measurements benchmark theoretical approaches, and in magnetic fusion research, where the ions may serve to diagnose high-temperature plasmas. The work details spectroscopic investigations of highly charged tungsten ions measured at the Livermore electron beam ion trap (EBIT) facility. Here, the EBIT-I and SuperEBIT electron beam ion traps have been employed to create, trap, and excite tungsten ions of M- and L-shell charge states. The emitted spectra have been studied in high resolution using crystal, grating, and x-ray calorimeter spectrometers. In particular, wavelengths of n = 0 M-shell transitions in K-like W55+ through Ne-like W64+, and intershell transitions in Zn-like W44+ through Co-like W47+ have been measured. Special attention is given to the Ni-like W46+ ion, which has two strong electric-dipole forbidden transitions that are of interest for plasma diagnostics. The EBIT measurements are complemented by spectral modeling using the Flexible Atomic Code (FAC), and predictions for tokamak spectra are presented. The L-shell tungsten ions have been studied at electron-beam energies of up to 122 keV and transition energies measured in Ne-like W64+ through Li-like W71+. These spectra constitute the physics basis in the design of the ion-temperature crystal spectrometer for the ITER tokamak. Tungsten particles have furthermore been introduced into the Sustained Spheromak Physics Experiment (SSPX) spheromak in Livermore in order to investigate diagnostic possibilities of extreme ultraviolet tungsten spectra for the ITER divertor. The spheromak measurement and spectral modeling using FAC suggest that tungsten ions in charge states around Er-like W6+ could be useful for

  6. Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond.

    Science.gov (United States)

    Nassour, Ayoub; Kubicki, Maciej; Wright, Jonathan; Borowiak, Teresa; Dutkiewicz, Grzegorz; Lecomte, Claude; Jelsch, Christian

    2014-04-01

    The experimental charge-density distribution in 2-methyl-1,3-cyclopentanedione in the crystal state was analyzed by synchrotron X-ray diffraction data collection at 0.33 Å resolution. The molecule in the crystal is in the enol form. The experimental electron density was refined using the Hansen-Coppens multipolar model and an alternative modeling, based on spherical atoms and additional charges on the covalent bonds and electron lone-pair sites. The crystallographic refinements, charge-density distributions, molecular electrostatic potentials, dipole moments and intermolecular interaction energies obtained from the different charge-density models were compared. The experimental results are also compared with the theoretical charge densities using theoretical structure factors obtained from periodic quantum calculations at the B3LYP/6-31G** level. A strong intermolecular O-H···O hydrogen bond connects molecules along the [001] direction. The deformation density maps show the resonance within the O=C-C=C-OH fragment and merged lone pair lobes on the hydroxyl O atom. This resonance is further confirmed by the analysis of charges and topology of the electron density.

  7. Charge-transfer energy in closed-shell ion-atom interactions. [for H and Li ions in He

    Science.gov (United States)

    Alvarez-Rizzatti, M.; Mason, E. A.

    1975-01-01

    The importance of charge-transfer energy in the interactions between closed-shell ions and atoms is investigated. Ab initio calculations on H(plus)-He and Li(plus)-He are used as a guide for the construction of approximate methods for the estimation of the charge-transfer energy for more complicated systems. For many alkali ion-rate gas systems the charge-transfer energy is comparable to the induction energy in the region of the potential minimum, although for doubly charged alkaline-earth ions in rare gases the induction energy always dominates. Surprisingly, an empirical combination of repulsion energy plus asymptotic induction energy plus asymptotic dispersion energy seems to give a fair representation of the total interaction, especially if the repulsion energy is parameterized, despite the omission of any explicit charge-transfer contribution. More refined interaction models should consider the charge-transfer energy contribution.

  8. A fully relativistic approach for calculating atomic data for highly charged ions

    Energy Technology Data Exchange (ETDEWEB)

    Sampson, Douglas H. [Department of Astronomy and Astrophysics, Pennsylvania State University, University Park, PA 16802 (United States); Zhang Honglin [Applied Physics Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)], E-mail: zhang@lanl.gov; Fontes, Christopher J. [Applied Physics Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)], E-mail: cjf@lanl.gov

    2009-07-15

    We present a review of our fully relativistic approach to calculating atomic data for highly charged ions, highlighting a research effort that spans twenty years. Detailed discussions of both theoretical and numerical techniques are provided. Our basic approach is expected to provide accurate results for ions that range from approximately half ionized to fully stripped. Options for improving the accuracy and range of validity of this approach are also discussed. In developing numerical methods for calculating data within this framework, considerable emphasis is placed on techniques that are robust and efficient. A variety of fundamental processes are considered including: photoexcitation, electron-impact excitation, electron-impact ionization, autoionization, electron capture, photoionization and photorecombination. Resonance contributions to a variety of these processes are also considered, including discussions of autoionization, electron capture and dielectronic recombination. Ample numerical examples are provided in order to illustrate the approach and to demonstrate its usefulness in providing data for large-scale plasma modeling.

  9. Charge-exchange-induced perturbations of ion and atom distribution functions in the heliospheric interface

    CERN Document Server

    Fahr, H J

    2004-01-01

    Various hydrodynamic models of the heliospheric interface have been presented meanwhile, numerically simulating the interaction of the solar wind plasma bubble with the counterstreaming partially ionized interstellar medium. In these model approaches the resulting interface flows are found by the use of hydrodynamic simulation codes trying to consistently describe the dynamic and thermodynamic coupling of the different interacting fluids of protons, H-atoms and pick-up ions. Within such approaches, the fluids are generally expected to be correctly described by the three lowest velocity moments, i.e., by shifted Maxwellians. We shall show that in these approaches the charge-exchange-induced momentum coupling is treated in an unsatisfactory representation valid only at supersonic differential flow speeds. Though this flaw can be removed by an improved coupling term, we shall further demonstrate that the assumption of shifted Maxwellians in some regions of the interface is insufficiently well fulfilled both for ...

  10. Extreme ultraviolet spectroscopy and atomic models of highly charged heavy ions in the Large Helical Device

    Science.gov (United States)

    Suzuki, C.; Murakami, I.; Koike, F.; Tamura, N.; Sakaue, H. A.; Morita, S.; Goto, M.; Kato, D.; Ohashi, H.; Higashiguchi, T.; Sudo, S.; O'Sullivan, G.

    2017-01-01

    We report recent results of extreme ultraviolet (EUV) spectroscopy of highly charged heavy ions in plasmas produced in the Large Helical Device (LHD). The LHD is an ideal source of experimental databases of EUV spectra because of high brightness and low opacity, combined with the availability of pellet injection systems and reliable diagnostic tools. The measured heavy elements include tungsten, tin, lanthanides and bismuth, which are motivated by ITER as well as a variety of plasma applications such as EUV lithography and biological microscopy. The observed spectral features drastically change between quasicontinuum and discrete depending on the plasma temperature, which leads to some new experimental identifications of spectral lines. We have developed collisional-radiative models for some of these ions based on the measurements. The atomic number dependence of the spectral feature is also discussed.

  11. Radiative charge transfer in cold and ultracold Sulfur atoms colliding with Protons

    CERN Document Server

    Shen, G; Wang, J G; McCann, J F; McLaughlin, B M

    2015-01-01

    Radiative decay processes at cold and ultra cold temperatures for Sulfur atoms colliding with protons are investigated. The MOLPRO quantum chemistry suite of codes was used to obtain accurate potential energies and transition dipole moments, as a function of internuclear distance, between low-lying states of the SH$^{+}$ molecular cation. A multi-reference configuration-interaction (MRCI) approximation together with the Davidson correction is used to determine the potential energy curves and transition dipole moments, between the states of interest, where the molecular orbitals (MO's) are obtained from state-averaged multi configuration-self-consistent field (MCSCF) calculations. The collision problem is solved approximately using an optical potential method to obtain radiative loss, and a fully two-channel quantum approach for radiative charge transfer. Cross sections and rate coefficients are determined for the first time for temperatures ranging from 10 $\\mu$ K up to 10,000 K. Results are obtained for all ...

  12. A fully relativistic approach for calculating atomic data for highly charged ions

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Hong Lin [Los Alamos National Laboratory; Fontes, Christopher J [Los Alamos National Laboratory; Sampson, Douglas H [PENNSYLVANIA STATE UNIV

    2009-01-01

    We present a review of our fully relativistic approach to calculating atomic data for highly charged ions, highlighting a research effort that spans twenty years. Detailed discussions of both theoretical and numerical techniques are provided. Our basic approach is expected to provide accurate results for ions that range from approximately half ionized to fully stripped. Options for improving the accuracy and range of validity of this approach are also discussed. In developing numerical methods for calculating data within this framework, considerable emphasis is placed on techniques that are robust and efficient. A variety of fundamental processes are considered including: photoexcitation, electron-impact excitation, electron-impact ionization, autoionization, electron capture, photoionization and photorecombination. Resonance contributions to a variety of these processes are also considered, including discussions of autoionization, electron capture and dielectronic recombination. Ample numerical examples are provided in order to illustrate the approach and to demonstrate its usefulness in providing data for large-scale plasma modeling.

  13. Eikonal approximation for charge transfer from a multielectron atom to fast projectiles

    Science.gov (United States)

    Ho, T. S.; Lieber, M.; Chan, F. T.; Omidvar, K.

    1981-01-01

    The eikonal approach developed previously for calculating electron-capture cross sections for bare projectiles colliding with hydrogenic targets is extended here to allow for multielectron targets. Both the impact and wave pictures are employed and their equivalence is discussed. As a first approximation, each atomic orbital is specified by the three hydrogenic quantum numbers, an effective nuclear charge Z sub t, and an energy eigenvalue in the impact picture, or ionization potential in the wave picture. The Z sub t prime appearing in the eikonal phase factor is left undetermined because of incomplete information on the many-body target. However, analytic expressions are derived for the theoretical cross sections, and numerical values are calculated for simple choices of Z sub t prime. Those results are compared with existing experimental data for C, Ne, Ar, N2, O2, and He targets.

  14. Localized description of surface energy gap effects in the resonant charge exchange between atoms and surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Iglesias-Garcia, A; Garcia, Evelina A; Goldberg, E C, E-mail: aiglesiasg@santafe-conicet.gov.ar [Instituto de Desarrollo Tecnologico para la Industria Quimica (INTEC-CONICET-UNL), Gueemes 3450, CC91, (S3000GLN) Santa Fe (Argentina)

    2011-02-02

    The resonant charge exchange between atoms and surfaces is described by considering a localized atomistic view of the solid within the Anderson model. The presence of a surface energy gap is treated within a simplified tight-binding model of the solid, and a proper calculation of the Hamiltonian terms based on a LCAO expansion of the solid eigenstates is performed. It is found that interference terms jointly with a surface projected gap maximum at the {Gamma} point and the Fermi level inside it, lead to hybridization widths negligible around the Fermi level. This result can explain experimental observations related to long-lived adsorbate states and anomalous neutral fractions of low energy ions in alkali/Cu(111) systems.

  15. The Scales of Time, Length, Mass, Energy, and Other Fundamental Physical Quantities in the Atomic World and the Use of Atomic Units in Quantum Mechanical Calculations

    Science.gov (United States)

    Teo, Boon K.; Li, Wai-Kee

    2011-01-01

    This article is divided into two parts. In the first part, the atomic unit (au) system is introduced and the scales of time, space (length), and speed, as well as those of mass and energy, in the atomic world are discussed. In the second part, the utility of atomic units in quantum mechanical and spectroscopic calculations is illustrated with…

  16. Comparative atomic charges on Na{sup +}-(H{sub 2}O){sub n} (n + 1 - 6) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Uddin, Nizam; Choi, Cheol Ho [Dept. of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, Daegu (Korea, Republic of)

    2015-03-15

    The performance of our mean gradient charge (MGC) concept was systematically investigated by adopting Na{sup +}-(H{sub 2}O){sub n} (n = 1–6) model clusters. The Mulliken charges are sensitive to the choice of theories and basis sets, and ChelpG charges abnormally behave with the system size. MGC and “atoms-in-molecules” (AIM) show small mean standard deviations (⁓0.02) with the choice of the theory and the basis set. However, an unpredictable value was found in AIM predictions. Both natural population analysis (NPA) and MGC yielded smooth and monotonic curves as a function of the system size. Therefore, MGC appears to have desirable properties in the consistent and reliable predictions of atomic charges.

  17. Atomic physics with highly-charged heavy ions at the GSI future facility: The scientific program of the SPARC collaboration

    Energy Technology Data Exchange (ETDEWEB)

    Gumberidze, A. [GSI, Plankstr. 1, D-64291 Darmstadt (Germany)]. E-mail: a.gumberidze@gsi.de; Bosch, F. [GSI, Plankstr. 1, D-64291 Darmstadt (Germany); Braeuning-Demian, A. [GSI, Plankstr. 1, D-64291 Darmstadt (Germany); Hagmann, S. [GSI, Plankstr. 1, D-64291 Darmstadt (Germany); Kuehl, Th. [GSI, Plankstr. 1, D-64291 Darmstadt (Germany); Liesen, D. [GSI, Plankstr. 1, D-64291 Darmstadt (Germany); Schuch, R. [Stockholm University, Stockholm (Sweden); Stoehlker, Th. [GSI, Plankstr. 1, D-64291 Darmstadt (Germany)

    2005-05-01

    The proposed new international accelerator Facility for Antiproton and Ion Research (FAIR) will open up exciting and far-reaching perspectives for atomic physics research in the realm of highly-charged heavy ions: it will provide the highest intensities of relativistic beams of both stable and unstable heavy nuclei. In combination with the strongest possible electromagnetic fields produced by the nuclear charge of the heaviest nuclei, this will allow to extend atomic spectroscopy up to the virtual limits of atomic matter. Based on the experience and results already achieved at the experimental storage ring (ESR), a substantial progress in atomic physics research has to be expected in this domain, due to a tremendous improvement of intensity, energy and production yield of both stable and unstable nuclei.

  18. Cold neutral atoms via charge exchange from excited state positronium: a proposal

    CERN Document Server

    Bertsche, W A; Eriksson, S

    2016-01-01

    We present a method for generating cold neutral atoms via charge exchange reactions between trapped ions and Rydberg positronium. The high charge exchange reaction cross section leads to efficient neutralisation of the ions and since the positronium-ion mass ratio is small, the neutrals do not gain appreciable kinetic energy in the process. When the original ions are cold the reaction produces neutrals that can be trapped or further manipulated with electromagnetic fields. Because a wide range of species can be targeted we envisage that our scheme may enable experiments at low temperature that have been hitherto intractable due to a lack of cooling methods. We present an estimate for achievable temperatures, neutral number and density in an experiment where the neutrals are formed at a milli-Kelvin temperature from either directly or sympathetically cooled ions confined on an ion chip. The neutrals may then be confined by their magnetic moment in a co-located magnetic minimum well also formed on the chip. We ...

  19. Muon transfer from muonic hydrogen to heavier atoms; Transfert de charge muonique

    Energy Technology Data Exchange (ETDEWEB)

    Dupays, A

    2004-06-01

    This work concerns muon transfer from muonic hydrogen to heavier atoms. Recently, a method of measurement of the hyperfine structure of ground-state muonic hydrogen based on the collision energy dependence of the muon transfer rate to oxygen has been proposed. This proposal is based on measurements which where performed at the Paul Scherrer Institute in the early nineties which indicate that the muon transfer from muonic hydrogen to oxygen increases by a factor of 4 going from thermal to 0.12 eV energies. The motivation of our calculations was to confirm this behaviour. To study the collision energy dependence of the muon transfer rate, we have used a time-independent close-coupling method. We have set up an hyperspherical elliptic formalism valid for nonzero total angular momentum which allows accurate computations of state-to-state reactive and charge exchange processes. We have applied this formalism to muon-transfer process to oxygen and neon. The comparison with experimental results is in both cases excellent. Finally, the neon transfer rate dependence with energy suggests to use neon instead of oxygen to perform a measurement of the hyperfine structure of muonic hydrogen. The results of accurate calculations of the muon transfer rates from muonic protium and deuterium atoms to nitrogen, oxygen and neon are also reported. Very good agreement with measured rates is obtained and for the three systems, the isotopic effect is perfectly reproduced. (author)

  20. Interaction of cationic hydrophobic surfactants at negatively charged surfaces investigated by atomic force microscopy.

    Science.gov (United States)

    McNamee, Cathy E; Butt, Hans-Jürgen; Higashitani, Ko; Vakarelski, Ivan U; Kappl, Michael

    2009-10-06

    Atomic force microscopy was used to study the adsorption of the surfactant octadecyl trimethyl ammonium chloride (C18TAC) at a low concentration (0.03 mM) to negatively charged surfaces in water. Atomic force microscopy tips were functionalized with dimethyloctadecyl(3-tripropyl)ammonium chloride (C18TAC-si) or N-trimethoxysilylpropyl-N,N,N-trimethylammomium chloride (hydrophilpos-si) to facilitate imaging of the adsorbed surfactant without artifacts. Tapping mode images and force measurements revealed C18TAC patches, identified as partial surfactant bilayers or hemimicelles. The forces controlling the adsorption process of the C18TAC to a negatively charged surface were investigated by measuring the forces between a C18TAC-si or a hydrophilpos-si tip and a silica surface in the presence of varying concentrations of either NaCl or NaNO3. Screening of forces with an increasing NaCl concentration was observed for the C18TAC-si and hydrophilpos-si tips, proving an electrostatic contribution. Screening was also observed for the hydrophilpos-si tip in NaNO3, whereas a long-range attraction was observed for the C18TAC-si tip for all NaNO3 concentrations. These results indicate that screening of the forces for the C18TAC-si tip depended on the type and/or size of the anion, possibly due to a different probability of the anions to enter the silane layers. The interaction of C18TAC patches with C18TAC-si tips in the presence of NaCl and the interaction of the patches with hydrophilpos-si tips in either NaCl or NaNO3 were repulsive and independent of the number of force curves measured, indicating a stable, positively charged C18TAC patch. However, the forces measured between the patches and a C18TAC-si tip in NaNO3 depended on the number of force curves measured, indicating a change in patch structure induced by the first interaction.

  1. Measurement of atomic electric fields and charge densities from average momentum transfers using scanning transmission electron microscopy.

    Science.gov (United States)

    Müller-Caspary, Knut; Krause, Florian F; Grieb, Tim; Löffler, Stefan; Schowalter, Marco; Béché, Armand; Galioit, Vincent; Marquardt, Dennis; Zweck, Josef; Schattschneider, Peter; Verbeeck, Johan; Rosenauer, Andreas

    2016-05-12

    This study sheds light on the prerequisites, possibilities, limitations and interpretation of high-resolution differential phase contrast (DPC) imaging in scanning transmission electron microscopy (STEM). We draw particular attention to the well-established DPC technique based on segmented annular detectors and its relation to recent developments based on pixelated detectors. These employ the expectation value of the momentum transfer as a reliable measure of the angular deflection of the STEM beam induced by an electric field in the specimen. The influence of scattering and propagation of electrons within the specimen is initially discussed separately and then treated in terms of a two-state channeling theory. A detailed simulation study of GaN is presented as a function of specimen thickness and bonding. It is found that bonding effects are rather detectable implicitly, e.g., by characteristics of the momentum flux in areas between the atoms than by directly mapping electric fields and charge densities. For strontium titanate, experimental charge densities are compared with simulations and discussed with respect to experimental artifacts such as scan noise. Finally, we consider practical issues such as figures of merit for spatial and momentum resolution, minimum electron dose, and the mapping of larger-scale, built-in electric fields by virtue of data averaged over a crystal unit cell. We find that the latter is possible for crystals with an inversion center. Concerning the optimal detector design, this study indicates that a sampling of 5mrad per pixel is sufficient in typical applications, corresponding to approximately 10×10 available pixels.

  2. From Atom to Eve: An Interdisciplinary Unit on Origins.

    Science.gov (United States)

    Dietrich, Karen C.; Letts, Kathleen P.

    1986-01-01

    Describes a Catholic high school science unit on the origins of energy, matter, stars, planets, and life. Explains how the three- to four-week unit seeks to promote a unifying vision of science and religion, physics and biology, art and chemistry, education and living. (DMM)

  3. Valence state parameters of all transition metal atoms in metalloproteins--development of ABEEMσπ fluctuating charge force field.

    Science.gov (United States)

    Yang, Zhong-Zhi; Wang, Jian-Jiang; Zhao, Dong-Xia

    2014-09-05

    To promote accuracy of the atom-bond electronegativity equalization method (ABEEMσπ) fluctuating charge polarizable force fields, and extend it to include all transition metal atoms, a new parameter, the reference charge is set up in the expression of the total energy potential function. We select over 700 model molecules most of which model metalloprotein molecules that come from Protein Data Bank. We set reference charges for different apparent valence states of transition metals and calibrate the parameters of reference charges, valence state electronegativities, and valence state hardnesses for ABEEMσπ through linear regression and least square method. These parameters can be used to calculate charge distributions of metalloproteins containing transition metal atoms (Sc-Zn, Y-Cd, and Lu-Hg). Compared the results of ABEEMσπ charge distributions with those obtained by ab initio method, the quite good linear correlations of the two kinds of charge distributions are shown. The reason why the STO-3G basis set in Mulliken population analysis for the parameter calibration is specially explained in detail. Furthermore, ABEEMσπ method can also quickly and quite accurately calculate dipole moments of molecules. Molecular dynamics optimizations of five metalloproteins as the examples show that their structures obtained by ABEEMσπ fluctuating charge polarizable force field are very close to the structures optimized by the ab initio MP2/6–311G method. This means that the ABEEMσπ/MM can now be applied to molecular dynamics simulations of systems that contain metalloproteins with good accuracy.

  4. United Nations Operations: Who Should be in Charge?

    Science.gov (United States)

    1994-04-01

    Cold War; Panama, Iraq, and the New World Order, in RIGHT V. MIGHT, supra note 16, at 109, 128; and HANS KELSON, THE LAW OF THE UNITED NATIONS 928...interpretation would also appear to resolve Kelsen’s dilemma (see KELSEN , supra note 35, at 935) with respect to the Korean conflict. Kelsen argues the Security...and Scheffer, supra note 35, at 131. 45. See D. J. HARRIS, CASES AND MATERIAL ON INTERNATIONAL LAW 681 (4th ed. 1991); KELSEN , supra note 35, at 756

  5. Resonant charge transfer of hydrogen Rydberg atoms incident at a Cu(100) projected band-gap surface

    CERN Document Server

    Gibbard, J A; Kohlhoff, M; Rennick, C J; So, E; Ford, M; Softley, T P

    2015-01-01

    The charge transfer (ionization) of hydrogen Rydberg atoms (principal quantum number $n=25-34$) incident at a Cu(100) surface is investigated. Unlike fully metallic surfaces, where the Rydberg electron energy is degenerate with the conduction band of the metal, the Cu(100) surface has a projected bandgap at these energies, and only discrete image states are available through which charge transfer can take place. Resonant enhancement of charge transfer is observed at hydrogen principal quantum numbers for which the Rydberg energy matches the energy of one of the image states. The integrated surface ionization signals show clear periodicity as the energies of states with increasing $n$ come in and out of resonance with the image states. The velocity dependence of the surface ionization dynamics is also investigated. Decreased velocity of the incident H atom leads to a greater mean distance of ionization and a lower field required to extract the ion. The surface-ionization profiles (signal versus applied field) ...

  6. Characterization of charge-exchange collisions between ultracold $\\rm{^6Li}$ atoms and $\\rm{^{40}Ca^+}$ ions

    CERN Document Server

    Saito, R; Sasakawa, M; Nakai, R; Raoult, M; Silva, H Da; Dulieu, O; Mukaiyama, T

    2016-01-01

    We investigate the energy dependence and the internal-state dependence of the charge-exchange collision cross sections in a mixture of $^6$Li atoms and $^{40}$Ca$^+$ ions in the collision energy range from 0.2 mK to 1 K. Deliberately excited ion micromotion is used to control the collision energy of atoms and ions. The energy dependence of the charge-exchange collision cross section obeys the Langevin model in the temperature range of the current experiment, and the measured magnitude of the cross section is correlated to the internal state of the $^{40}$Ca$^+$ ions. Revealing the relationship between the charge-exchange collision cross sections and the interaction potentials is an important step toward the realization of the full quantum control of the chemical reactions at an ultralow temperature regime.

  7. Attosecond dissociation of the HT molecule from the He united-atom limit

    Science.gov (United States)

    Clark, Charles W.; Thompson, Alan K.; Coplan, Michael A.; Cooper, John W.; Hughes, Patrick; Vest, Robert E.

    2008-05-01

    From an AMO perspective, the n + ^3He ->t + p + 764 keV nuclear reaction can be viewed as unimolecular dissociation of the HT molecule proceeding from the ^4He united-atom limit. The speeds of the electrons in the ground state of He are comparable to those of the triton and proton fragments, thus fulfilling the Massey criterion which is conducive to subsequent charge-transfer and excitation collisions between the heavy fragments and ambient ^3He. We have measured Lyman α radiation produced in a ^3He gas cell irradiated by a cold neutron beam at the NIST Center for Neutron Research. For atmospheric pressure and room temperature in the cell, we find yields of tens of Lyman α photons for every neutron reaction [arXiv:0801.2614]. These results suggest a method of cold neutron detection by optical means that is complementary to existing proportional counter technologies, and offers greater sensitivity, wider dynamic range, suppression of background, and simpler manufacturability.

  8. Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH.

    Science.gov (United States)

    Wallace, Jason A; Shen, Jana K

    2012-11-14

    Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pK(a) values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future.

  9. Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers.

    Science.gov (United States)

    Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

    2014-10-16

    Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide-water and peptide-membrane interactions allow prediction of free energy minima at the bilayer-water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are -2.51, -4.28, and -5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are -0.83, -3.33, and -3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of

  10. Charge transport in CdTe solar cells revealed by conductive tomographic atomic force microscopy

    Science.gov (United States)

    Luria, Justin; Kutes, Yasemin; Moore, Andrew; Zhang, Lihua; Stach, Eric A.; Huey, Bryan D.

    2016-11-01

    The influence of microstructural defects on the device properties in CdTe remains largely unknown. This is partly because characterization techniques have been unable to image electrical pathways throughout three-dimensional grains and grain boundaries with nanoscale resolution. Here, we employ a conductive and tomographic variation of atomic force microscopy to study charge transport at the nanoscale in a functioning thin-film solar cell with 12.3% efficiency. Images of electric current collected through the device thickness reveal spatially dependent short-circuit and open-circuit performance, and confirm that grain boundaries are preferential pathways for electron transport. Results on samples with and without cadmium chloride treatment reveal little difference in grain structure at the microscale, with samples without treatment showing almost no photocurrent either at planar defects or at grain boundaries. Our results supports an energetically orthogonal transport system of grain boundaries and interconnected planar defects as contributing to optimal solar cell performance, contrary to the conventional wisdom of the deleterious role of planar defects on polycrystalline thin-film solar cells.

  11. Charge breeding investigation in EBIS/T and collision study of ions with cold atoms for HITRAP

    Energy Technology Data Exchange (ETDEWEB)

    Sokolov, Alexey

    2010-01-29

    Highly charged ions (HCI) at low velocities or at rest are interesting systems for various atomic physics experiments. For investigations on HCI of heavy stable or radioactive nuclides the HITRAP (Highly charged Ion TRAP) decelerator facility has been set up at GSI to deliver cooled beams of HCI at an energy of 5 keV/q. The HCI are produced in a stripper foil at relativistic energies and are decelerated in several steps at ESR storage ring and HITRAP before they are delivered to experimental setups. One of the experiments is the investigation of multi-electron charge exchange in collisions of heavy HCI with cold atoms using novel MOTRIMS technique. Collision experiments on light ions from an ECR ion source colliding with cold atoms in a MOT have been performed and the results are described. An electron beam ion trap (EBIT) has been tested and optimized for commissioning of the HITRAP physics experiments. The process of charge breeding in the EBIT has been successfully studied with gaseous elements and with an alkaline element injected from an external ion source. (orig.)

  12. Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.

    Science.gov (United States)

    Mei, Ye; Simmonett, Andrew C; Pickard, Frank C; DiStasio, Robert A; Brooks, Bernard R; Shao, Yihan

    2015-06-04

    In order to carry out a detailed analysis of the molecular static polarizability, which is the response of the molecule to a uniform external electric field, the molecular polarizability was computed using the finite-difference method for 21 small molecules, using density functional theory. Within nine charge population schemes (Löwdin, Mulliken, Becke, Hirshfeld, CM5, Hirshfeld-I, NPA, CHELPG, MK-ESP) in common use, the charge fluctuation contribution is found to dominate the molecular polarizability, with its ratio ranging from 59.9% with the Hirshfeld or CM5 scheme to 96.2% with the Mulliken scheme. The Hirshfeld-I scheme is also used to compute the other contribution to the molecular polarizability coming from the induced atomic dipoles, and the atomic polarizabilities in eight small molecules and water pentamer are found to be highly anisotropic for most atoms. Overall, the results suggest that (a) more emphasis probably should be placed on the charge fluctuation terms in future polarizable force field development and (b) an anisotropic polarizability might be more suitable than an isotropic one in polarizable force fields based entirely or partially on the induced atomic dipoles.

  13. Clear evidence of charge conjugation and parity violation in K atoms from atomic permanent electric dipole moment experiments

    CERN Document Server

    You, Pei-Lin

    2008-01-01

    Quantum mechanics thinks that atoms do not have permanent electric dipole moment (EDM) because of their spherical symmetry. Therefore, there is no polar atom in nature except for polar molecules. The electric susceptibility Xe caused by the orientation of polar substances is inversely proportional to the absolute temperature T while the induced susceptibility of atoms is temperature independent. This difference in temperature dependence offers a means of separating the polar and non-polar substances experimentally. Using special capacitor our experiments discovered that the relationship between Xe of Potassium atom and T is just Xe=B/T, where the slope B is approximately 283(K) as polar molecules, but appears to be disordered using the traditional capacitor. Its capacitance C at different voltage V was measured. The C-V curve shows that the saturation polarization of K vapor has be observed when E more than 105V/m and nearly all K atoms (over 98.9 per cent) are lined up with the field! The ground state neutra...

  14. Quantum crystallographic charge density of urea

    OpenAIRE

    Wall, Michael E.

    2015-01-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crys...

  15. New example of charge conjugation and parity violation from search for a permanent electric dipole moment of Rubidium atom

    CERN Document Server

    You, Pei-Lin

    2008-01-01

    Quantum mechanics thinks that all atoms do not have permanent electric dipole moment (EDM) because of their spherical symmetry. Therefore, there is no polar atom in nature except for polar molecules. The electric susceptibility Xe caused by the orientation of polar substances is inversely proportional to the absolute temperature T while the induced susceptibility of atoms is temperature independent. Using special capacitors our experiments discovered that directional motion of Rb atoms in a non-uniform electric field and ground state Rb atom is polar atom with a large EDM: d(Rb) =2.72*10-29C.m = 1.70*10-8e.cm. The experiment showed that the relationship between Xe of Rb vapor and T is just Xe =B/T, where the slope B =380(k) as polar molecules. Its capacitance C at different voltage V was measured. The C-V curve shows that the saturation polarization of Rb vapor has be observed when E more than 8.5*104V/m. New example of CP (charge conjugation and parity) violation occurred in Rb atoms (see arXiv 0809.4767). I...

  16. First-principles investigation of the effect of charged unit cell on the electronic structure of two-dimensional MoS2

    Science.gov (United States)

    Shekaari, Ashkan; Abolhassani, Mohammad Reza; Lashgari, Hamed

    2017-01-01

    Density-functional theory has been applied to investigate the effect of charged unit cell on the structural and electronic properties of two-dimensional MoS2 within PBE-GGA. The charge of the unit cell of the monolayer changes from zero to n = ± 4 e with e the absolute value of the elementary electric charge. Variations of the lattice constant, Mo-S bond length, S-Mo-S bond angle, total energy, exchange and correlation contributions, and the Fermi level versus n have been calculated quantitatively, indicating decrease in the stability of the atomic structure of the monolayer with increase in the absolute value of n. It is found that the Fermi level for two-dimensional MoS2 is a function of both the number of electrons in allowed states and the inverse of the volume of the unit cell. The electronic properties of each monolayer have been also calculated via examining the related electronic band structure and density of states. Results broadly support the view that the effect of charged unit cell (n =+ e to - 4 e) on the electronic properties of MoS2 monolayer is manifested in the form of semiconductor-to-metal transition in addition to the Fermi level shift. It is also verified that as the negative charge of the unit cell increases from n = - e to - 4 e , there is an ever-increasing trend in the total number of allowed electronic states at the Fermi level, implying a direct correlation between electrical conductivity and the value of n in a way that the more negative the charge of the unit cell, the higher the electrical conductivity of the monolayer.

  17. The influence hydrogen atom addition has on charge switching during motion of the metal atom in endohedral Ca@C60H4 isomers.

    Science.gov (United States)

    Raggi, G; Besley, E; Stace, A J

    2016-09-13

    Density functional theory has been applied in a study of charge transfer between an endohedral calcium atom and the fullerene cage in Ca@C60H4 and [Ca@C60H4](+) isomers. Previous calculations on Ca@C60 have shown that the motion of calcium within a fullerene is accompanied by large changes in electron density on the carbon cage. Based on this observation, it has been proposed that a tethered endohedral fullerene might form the bases of a nanoswitch. Through the addition of hydrogen atoms to one hemisphere of the cage it is shown that, when compared with Ca@C60, asymmetric and significantly reduced energy barriers can be generated with respect to motion of the calcium atom. It is proposed that hydrogen atom addition to a fullerene might offer a route for creating a bi-stable nanoswitch that can be fine-tuned through the selection of an appropriate isomer and number of atoms attached to the cage of an endohedral fullerene.This article is part of the themed issue 'Fullerenes: past, present and future, celebrating the 30th anniversary of Buckminster Fullerene'.

  18. The role of charge transfer in the oxidation state change of Ce atoms in the TM13-CeO2(111) systems (TM = Pd, Ag, Pt, Au): a DFT + U investigation.

    Science.gov (United States)

    Tereshchuk, Polina; Freire, Rafael L H; Ungureanu, Crina G; Seminovski, Yohanna; Kiejna, Adam; Da Silva, Juarez L F

    2015-05-28

    Despite extensive studies of transition metal (TM) clusters supported on ceria (CeO2), fundamental issues such as the role of the TM atoms in the change in the oxidation state of Ce atoms are still not well understood. In this work, we report a theoretical investigation based on static and ab initio molecular dynamics density functional theory calculations of the interaction of 13-atom TM clusters (TM = Pd, Ag, Pt, Au) with the unreduced CeO2(111) surface represented by a large surface unit cell and employing Hubbard corrections for the strong on-site Coulomb correlation in the Ce f-electrons. We found that the TM13 clusters form pyramidal-like structures on CeO2(111) in the lowest energy configurations with the following stacking sequence, TM/TM4/TM8/CeO2(111), while TM13 adopts two-dimensional structures at high energy structures. TM13 induces a change in the oxidation state of few Ce atoms (3 of 16) located in the topmost Ce layer from Ce(IV) (itinerant Ce f-states) to Ce(III) (localized Ce f-states). There is a charge flow from the TM atoms to the CeO2(111) surface, which can be explained by the electronegativity difference between the TM (Pd, Ag, Pt, Au) and O atoms, however, the charge is not uniformly distributed on the topmost O layer due to the pressure induced by the TM13 clusters on the underlying O ions, which yields a decrease in the ionic charge of the O ions located below the cluster and an increase in the remaining O ions. Due to the charge flow mainly from the TM8-layer to the topmost O-layer, the charge cannot flow from the Ce(IV) atoms to the O atoms with the same magnitude as in the clean CeO2(111) surface. Consequently, the effective cationic charge decreases mainly for the Ce atoms that have a bond with the O atoms not located below the cluster, and hence, those Ce atoms change their oxidation state from IV to III. This increases the size of the Ce(III) compared with the Ce(IV) cations, which builds-in a strain within the topmost Ce layer, and

  19. Torque and atomic forces for Cartesian tensor atomic multipoles with an application to crystal unit cell optimization.

    Science.gov (United States)

    Elking, Dennis M

    2016-08-15

    New equations for torque and atomic force are derived for use in flexible molecule force fields with atomic multipoles. The expressions are based on Cartesian tensors with arbitrary multipole rank. The standard method for rotating Cartesian tensor multipoles and calculating torque is to first represent the tensor with n indexes and 3(n) redundant components. In this work, new expressions for directly rotating the unique (n + 1)(n + 2)/2 Cartesian tensor multipole components Θpqr are given by introducing Cartesian tensor rotation matrix elements X(R). A polynomial expression and a recursion relation for X(R) are derived. For comparison, the analogous rotation matrix for spherical tensor multipoles are the Wigner functions D(R). The expressions for X(R) are used to derive simple equations for torque and atomic force. The torque and atomic force equations are applied to the geometry optimization of small molecule crystal unit cells. In addition, a discussion of computational efficiency as a function of increasing multipole rank is given for Cartesian tensors. © 2016 Wiley Periodicals, Inc.

  20. CrossRef Large numbers of cold positronium atoms created in laser-selected Rydberg states using resonant charge exchange

    CERN Document Server

    McConnell, R; Kolthammer, WS; Richerme, P; Müllers, A; Walz, J; Grzonka, D; Zielinski, M; Fitzakerley, D; George, MC; Hessels, EA; Storry, CH; Weel, M

    2016-01-01

    Lasers are used to control the production of highly excited positronium atoms (Ps*). The laser light excites Cs atoms to Rydberg states that have a large cross section for resonant charge-exchange collisions with cold trapped positrons. For each trial with 30 million trapped positrons, more than 700 000 of the created Ps* have trajectories near the axis of the apparatus, and are detected using Stark ionization. This number of Ps* is 500 times higher than realized in an earlier proof-of-principle demonstration (2004 Phys. Lett. B 597 257). A second charge exchange of these near-axis Ps* with trapped antiprotons could be used to produce cold antihydrogen, and this antihydrogen production is expected to be increased by a similar factor.

  1. Atoms

    Institute of Scientific and Technical Information of China (English)

    刘洪毓

    2007-01-01

    Atoms(原子)are all around us.They are something like the bricks (砖块)of which everything is made. The size of an atom is very,very small.In just one grain of salt are held millions of atoms. Atoms are very important.The way one object acts depends on what

  2. Low-Energy Charge Transfer in Multiply-Charged Ion-Atom Collisions Studied with the Combined SCVB-MOCC Approach

    Directory of Open Access Journals (Sweden)

    B. Zygelman

    2002-03-01

    Full Text Available A survey of theoretical studies of charge transfer involving collisions of multiply-charged ions with atomic neutrals (H and He is presented. The calculations utilized the quantum-mechanical molecular-orbital close-coupling (MOCC approach where the requisite potential curves and coupling matrix elements have been obtained with the spin-coupled valence bond (SCVB method. Comparison is made among various collision partners, for equicharged systems, where it is illustrated that even for total charge transfer cross sections, scaling-laws do not exist for low-energy collisions (i.e. < 1 keV/amu. While various empirical scaling-laws are well known in the intermediateand high-energy regimes, the multi-electron configurations of the projectile ions results in a rich and varied low-energy dependence, requiring an explicit calculation for each collision-partner pair. Future charge transfer problems to be addressed with the combined SCVB-MOCC approach are briefly discussed.

  3. Linear free energy relationships for metal-ligand complexation: Bidentate binding to negatively-charged oxygen donor atoms

    Science.gov (United States)

    Carbonaro, Richard F.; Atalay, Yasemin B.; Di Toro, Dominic M.

    2011-05-01

    Stability constants for metal complexation to bidentate ligands containing negatively-charged oxygen donor atoms can be estimated from the following linear free energy relationship (LFER): log KML = χOO( αO log KHL,1 + αO log KHL,2) where KML is the metal-ligand stability constant for a 1:1 complex, KHL,1 and KHL,2 are the proton-ligand stability constants (the ligand p Ka values), and αO is the Irving-Rossotti slope. The parameter χOO is metal specific and has slightly different values for five and six membered chelate rings. LFERs are presented for 21 different metal ions and are accurate to within approximately 0.30 log units in predictions of log KML values. Ligands selected for use in LFER development include dicarboxylic acids, carboxyphenols, and ortho-diphenols. For ortho-hydroxybenzaldehydes, α-hydroxycarboxylic acids, and α-ketocarboxylic acids, a modification of the LFER where log KHL,2 is set equal to zero is required. The chemical interpretation of χOO is that it accounts for the extra stability afforded to metal complexes by the chelate effect. Cu-NOM binding constants calculated from the bidentate LFERs are similar in magnitude to those used in WHAM 6. This LFER can be used to make log KML predictions for small organic molecules. Since natural organic matter (NOM) contains many of the same functional groups (i.e. carboxylic acids, phenols, alcohols), the LFER log KML predictions shed light on the range of appropriate values for use in modeling metal partitioning in natural systems.

  4. Four-component united-atom model of bitumen

    CERN Document Server

    Hansen, Jesper S; Nielsen, Erik; Dyre, Jeppe C; Schrøder, Thomas B

    2013-01-01

    We propose a four-component molecular model of bitumen. The model includes realistic chemical constituents and introduces a coarse-graining level that suppresses the highest frequency modes. Molecular dynamics simulations of the model are being carried out using Graphic-Processor-Units based software in time spans in order of microseconds, and this enables the study of slow relaxation processes characterizing bitumen. This paper focuses on the high-temperature dynamics as expressed through the mean-square displacement, the stress autocorrelation function, and rotational relaxation. The diffusivity of the individual molecules changes little as a function of temperature and reveals distinct dynamical time scales as a result of the different constituents in the system. Different time scales are also observed for the rotational relaxation. The stress autocorrelation function features a slow non-exponential decay for all temperatures studied. From the stress autocorrelation function, the shear viscosity and shear ...

  5. Lipid Models for United-Atom Molecular Dynamics Simulations of Proteins.

    Science.gov (United States)

    Kukol, Andreas

    2009-03-10

    United-atom force fields for molecular dynamics (MD) simulations provide a higher computational efficiency, especially in lipid membrane simulations, with little sacrifice in accuracy, when compared to all-atom force fields. Excellent united-atom lipid models are available, but in combination with depreciated protein force fields. In this work, a united-atom model of the lipid 1,2-dipalmitoyl-sn-glycero-3-phosphocholine has been built with standard parameters of the force field GROMOS96 53a6 that reproduces the experimental area per lipid of a lipid bilayer within 3% accuracy to a value of 0.623 ± 0.011 nm(2) without the assumption of a constant surface area or the inclusion of surface pressure. In addition, the lateral self-diffusion constant and deuterium order parameters of the acyl chains are in agreement with experimental data. Furthermore, models for 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol (POPG) result in areas per lipid of 0.625 nm(2) (DMPC), 0.693 nm(2) (POPC), and 0.700 nm(2) (POPG) from 40 ns MD simulations. Experimental lateral self-diffusion coefficients are reproduced satisfactorily by the simulation. The lipid models can form the basis for molecular dynamics simulations of membrane proteins with current and future versions of united-atom protein force fields.

  6. R.E.DD.B.: A database for RESP and ESP atomic charges, and force field libraries

    Science.gov (United States)

    Dupradeau, François-Yves; Cézard, Christine; Lelong, Rodolphe; Stanislawiak, Élodie; Pêcher, Julien; Delepine, Jean Charles; Cieplak, Piotr

    2008-01-01

    The web-based RESP ESP charge DataBase (R.E.DD.B., http://q4md-forcefieldtools.org/REDDB) is a free and new source of RESP and ESP atomic charge values and force field libraries for model systems and/or small molecules. R.E.DD.B. stores highly effective and reproducible charge values and molecular structures in the Tripos mol2 file format, information about the charge derivation procedure, scripts to integrate the charges and molecular topology in the most common molecular dynamics packages. Moreover, R.E.DD.B. allows users to freely store and distribute RESP or ESP charges and force field libraries to the scientific community, via a web interface. The first version of R.E.DD.B., released in January 2006, contains force field libraries for molecules as well as molecular fragments for standard residues and their analogs (amino acids, monosaccharides, nucleotides and ligands), hence covering a vast area of relevant biological applications. PMID:17962302

  7. Charge-screening role of c -axis atomic displacements in YBa2Cu3O6 +x and related superconductors

    Science.gov (United States)

    Božin, E. S.; Huq, A.; Shen, Bing; Claus, H.; Kwok, W. K.; Tranquada, J. M.

    2016-02-01

    The importance of charge reservoir layers for supplying holes to the CuO2 planes of cuprate superconductors has long been recognized. Less attention has been paid to the screening of the charge transfer by the intervening ionic layers. We address this issue in the case of YBa2Cu3O6 +x , where CuO chains supply the holes for the planes. We present a simple dielectric-screening model that gives a linear correlation between the relative displacements of ions along the c axis, determined by neutron powder diffraction, and the hole density of the planes. Applying this model to the temperature-dependent shifts of ions along the c axis, we infer a charge transfer of 5-10% of the hole density from the planes to the chains on warming from the superconducting transition to room temperature. Given the significant coupling of c -axis displacements to the average charge density, we point out the relevance of local displacements for screening charge modulations and note recent evidence for dynamic screening of in-plane quasiparticles. This line of argument leads us to a simple model for atomic displacements and charge modulation that is consistent with images from scanning-tunneling microscopy for underdoped Bi2Sr2CaCu2O8 +δ .

  8. R.E.DD.B.: a database for RESP and ESP atomic charges, and force field libraries.

    Science.gov (United States)

    Dupradeau, François-Yves; Cézard, Christine; Lelong, Rodolphe; Stanislawiak, Elodie; Pêcher, Julien; Delepine, Jean Charles; Cieplak, Piotr

    2008-01-01

    The web-based RESP ESP charge DataBase (R.E.DD.B., http://q4md-forcefieldtools.org/REDDB) is a free and new source of RESP and ESP atomic charge values and force field libraries for model systems and/or small molecules. R.E.DD.B. stores highly effective and reproducible charge values and molecular structures in the Tripos mol2 file format, information about the charge derivation procedure, scripts to integrate the charges and molecular topology in the most common molecular dynamics packages. Moreover, R.E.DD.B. allows users to freely store and distribute RESP or ESP charges and force field libraries to the scientific community, via a web interface. The first version of R.E.DD.B., released in January 2006, contains force field libraries for molecules as well as molecular fragments for standard residues and their analogs (amino acids, monosaccharides, nucleotides and ligands), hence covering a vast area of relevant biological applications.

  9. Photoinduced Charge Transfer at Metal Oxide/Oxide Interfaces Prepared with Plasma Enhanced Atomic Layer Deposition

    Science.gov (United States)

    Kaur, Manpuneet

    LiNbO3 and ZnO have shown great potential for photochemical surface reactions and specific photocatalytic processes. However, the efficiency of LiNbO3 is limited due to recombination or back reactions and ZnO exhibits a chemical instability in a liquid cell. In this dissertation, both materials were coated with precise thickness of metal oxide layers to passivate the surfaces and to enhance their photocatalytic efficiency. LiNbO 3 was coated with plasma enhanced atomic layer deposited (PEALD) ZnO and Al2O3, and molecular beam deposited TiO2 and VO2. On the other hand, PEALD ZnO and single crystal ZnO were passivated with PEALD SiO2 and Al2O3. Metal oxide/LiNbO3 heterostructures were immersed in aqueous AgNO3 solutions and illuminated with ultraviolet (UV) light to form Ag nanoparticle patterns. Alternatively, Al2O3 and SiO2/ZnO heterostructures were immersed in K3PO 4 buffer solutions and studied for photoelectrochemical reactions. A fundamental aspect of the heterostructures is the band alignment and band bending, which was deduced from in situ photoemission measurements. This research has provided insight to three aspects of the heterostructures. First, the band alignment at the interface of metal oxides/LiNbO 3, and Al2O3 or SiO2/ZnO were used to explain the possible charge transfer processes and the direction of carrier flow in the heterostructures. Second, the effect of metal oxide coatings on the LiNbO3 with different internal carrier concentrations was related to the surface photochemical reactions. Third is the surface passivation and degradation mechanism of Al2O 3 and SiO2 on ZnO was established. The heterostructures were characterized after stability tests using atomic force microscopy (AFM), scanning electron microscopy (SEM), and cross-section transmission electron microscopy (TEM). The results indicate that limited thicknesses of ZnO or TiO2 on polarity patterned LiNbO3 (PPLN) enhances the Ag+ photoinduced reduction process. ZnO seems more efficient

  10. Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, T; Manz, TA; Sholl, DS

    2011-03-24

    Molecular simulations have become an important complement to experiments for studying gas adsorption and separation in crystalline nanoporous materials. Conventionally, these simulations use force fields that model adsorbate-pore interactions by assigning point charges to the atoms of the adsorbent. The assignment of framework charges always introduces ambiguity because there are many different choices for defining point charges, even when the true electron density of a material is known. We show how to completely avoid such ambiguity by using the electrostatic potential energy surface (EPES) calculated from plane wave density functional theory (DFT). We illustrate this approach by simulating CO(2) adsorption in four metal-organic frameworks (MOFs): IRMOF-1, ZIE-8, ZIE-90, and Zn(nicotinate)(2). The resulting CO(2) adsorption isotherms are insensitive to the exchange-correlation functional used in the DFT calculation of the EPES but are sensitive to changes in the crystal structure and lattice parameters. Isotherms computed from the DFT EPES are compared to those computed from several point charge models. This comparison makes possible, for the first time, an unbiased assessment of the accuracy of these point charge models for describing adsorption in MOFs. We find an unusually high Henry's constant (109 mmol/g.bar) and intermediate isosteric heat of adsorption (34.9 kJ/mol) for Zn(nicotinate)(2), which makes it a potentially attractive mateiial for CO(2) adsorption applications.

  11. Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Taku [Georgia Inst. of Technology, Atlanta, GA (United States); Manz, Thomas A. [Georgia Inst. of Technology, Atlanta, GA (United States); Sholl, David S. [Georgia Inst. of Technology, Atlanta, GA (United States)

    2011-02-28

    Molecular simulations have become an important complement to experiments for studying gas adsorption and separation in crystalline nanoporous materials. Conventionally, these simulations use force fields that model adsorbate-pore interactions by assigning point charges to the atoms of the adsorbent. The assignment of framework charges always introduces ambiguity because there are many different choices for defining point charges, even when the true electron density of a material is known. We show how to completely avoid such ambiguity by using the electrostatic potential energy surface (EPES) calculated from plane wave density functional theory (DFT). We illustrate this approach by simulating CO2 adsorption in four metal-organic frameworks (MOFs): IRMOF-1, ZIF-8, ZIF-90, and Zn(nicotinate)2. The resulting CO2 adsorption isotherms are insensitive to the exchange-correlation functional used in the DFT calculation of the EPES but are sensitive to changes in the crystal structure and lattice parameters. Isotherms computed from the DFT EPES are compared to those computed from several point charge models. This comparison makes possible, for the first time, an unbiased assessment of the accuracy of these point charge models for describing adsorption in MOFs. We find an unusually high Henry’s constant (109 mmol/g·bar) and intermediate isosteric heat of adsorption (34.9 kJ/mol) for Zn(nicotinate)2, which makes it a potentially attractive material for CO2 adsorption applications.

  12. Room temperature deintercalation of alkali metal atoms from epitaxial graphene by formation of charge-transfer complexes

    Energy Technology Data Exchange (ETDEWEB)

    Shin, H.-C.; Ahn, S. J.; Kim, H. W.; Moon, Y.; Rai, K. B. [Department of Physics, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of); Woo, S. H. [College of Pharmacy, Chungnam National University, Daejeon 305–764 (Korea, Republic of); Ahn, J. R., E-mail: jrahn@skku.edu [Department of Physics, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of); SAINT, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of)

    2016-08-22

    Atom (or molecule) intercalations and deintercalations have been used to control the electronic properties of graphene. In general, finite energies above room temperature (RT) thermal energy are required for the intercalations and deintercalations. Here, we demonstrate that alkali metal atoms can be deintercalated from epitaxial graphene on a SiC substrate at RT, resulting in the reduction in density of states at the Fermi level. The change in density of states at the Fermi level at RT can be applied to a highly sensitive graphene sensor operating at RT. Na atoms, which were intercalated at a temperature of 80 °C, were deintercalated at a high temperature above 1000 °C when only a thermal treatment was used. In contrast to the thermal treatment, the intercalated Na atoms were deintercalated at RT when tetrafluorotetracyanoquinodimethane (F4-TCNQ) molecules were adsorbed on the surface. The RT deintercalation occurred via the formation of charge-transfer complexes between Na atoms and F4-TCNQ molecules.

  13. A new united atom force field for adsorption of alkenes in zeolites

    NARCIS (Netherlands)

    Liu, B.; Smit, B.; Rey, F.; Valencia, S.; Calero, S.

    2008-01-01

    A new united atom force field was developed that accurately describes the adsorption properties of linear alkenes in zeolites. The force field was specifically designed for use in the inhomogeneous system and therefore a truncated and shifted potential was used. With the determined force field, we p

  14. Polymer coating comprising 2-methoxyethyl acrylate units synthesized by surface-initiated atom transfer radical polymerization

    DEFF Research Database (Denmark)

    2011-01-01

    Source: US2012184029A The present invention relates to preparation of a polymer coating comprising or consisting of polymer chains comprising or consisting of units of 2-methoxyethyl acrylate synthesized by Surface-Initiated Atom Transfer Radical Polymerization (SI ATRP) such as ARGET SI ATRP...... or AGET SI ATRP and uses of said polymer coating....

  15. Energy from the Atom. A Basic Teaching Unit on Energy. Revised.

    Science.gov (United States)

    McDermott, Hugh, Ed.; Scharmann, Larry, Ed.

    Recommended for grades 9-12 social studies and/or physical science classes, this 4-8 day unit focuses on four topics: (1) the background and history of atomic development; (2) two common types of nuclear reactors (boiling water and pressurized water reactors); (3) disposal of radioactive waste; and (4) the future of nuclear energy. Each topic…

  16. The Atomic Mass Unit, the Avogadro Constant, and the Mole: A Way to Understanding

    Science.gov (United States)

    Baranski, Andrzej

    2012-01-01

    Numerous articles have been published that address problems encountered in teaching basic concepts of chemistry such as the atomic mass unit, Avogadro's number, and the mole. The origin of these problems is found in the concept definitions. If these definitions are adjusted for teaching purposes, understanding could be improved. In the present…

  17. Hospitalization frequency and charges for neurocysticercosis, United States, 2003-2012.

    Science.gov (United States)

    O'Neal, Seth E; Flecker, Robert H

    2015-06-01

    Neurocysticercosis, brain infection with Taenia solium larval cysts, causes substantial neurologic illness around the world. To assess the effect of neurocysticercosis in the United States, we reviewed hospitalization discharge data in the Nationwide Inpatient Sample for 2003-2012 and found an estimated 18,584 hospitalizations for neurocysticercosis and associated hospital charges totaling >US $908 million. The risk for hospitalization was highest among Hispanics (2.5/100,000 population), a rate 35 times higher than that for the non-Hispanic white population. Nearly three-quarters of all hospitalized patients with neurocysticercosis were Hispanic. Male sex and age 20-44 years also incurred increased risk. In addition, hospitalizations and associated charges related to cysticercosis far exceeded those for malaria and were greater than for those for all other neglected tropical diseases combined. Neurocysticercosis is an increasing public health concern in the United States, especially among Hispanics, and costs the US health care system a substantial amount of money.

  18. A note on black-hole physics, cosmic censorship, and the charge-mass relation of atomic nuclei

    Science.gov (United States)

    Hod, Shahar

    2016-02-01

    Arguing from the cosmic censorship principle, one of the fundamental cornerstones of black-hole physics, we have recently suggested the existence of a universal upper bound relating the maximal electric charge of a weakly self-gravitating system to its total mass: Z(A)≤slant {Z}*(A)\\equiv {α }-1/3{A}2/3, where Z is the number of protons in the system, A is the total baryon (mass) number, and α ={e}2/{{\\hslash }}c is the dimensionless fine-structure constant. In order to test the validity of this suggested bound, we here explore the Z(A) functional relation of atomic nuclei as deduced from the Weizsäcker semi-empirical mass formula. It is shown that all atomic nuclei, including the meta-stable maximally charged ones, conform to the suggested charge-mass upper bound. Our results support the validity of the cosmic censorship conjecture in black-hole physics.

  19. The deformed conifold as a geometry on the space of unit charge CP^1 lumps

    CERN Document Server

    Speight, J M

    2001-01-01

    The strong structural similarity between the deformed conifold of Candelas and de la Ossa (a noncompact Calabi-Yau manifold) and the moduli space of unit charge CP^1 lumps equipped with its L^2 metric is pointed out. This allows one to reinterpret certain recent results on D3 branes in terms of lump dynamics, and to deduce certain curvature properties of the deformed conifold.

  20. Index to the United States Atomic Energy Commission's Annual Report to Congress for 1961. Major activities in the atomic energy programs, January 1961 - December 1961

    Energy Technology Data Exchange (ETDEWEB)

    Seaborg, Glenn T.

    1962-01-31

    This volume contains a name and subject index for the 1961 report of the United States Atomic Energy Commission to Congress. The full semiannual report covers the major unclassified activities of the Commission from January through December 1961.

  1. Index to the United States Atomic Energy Commission's Annual Report to Congress for 1962. Major activities in the atomic energy programs, January 1962 - December 1962

    Energy Technology Data Exchange (ETDEWEB)

    Seaborg, Glenn T.

    1963-01-31

    This volume contains a name and subject index for the 1962 report of the United States Atomic Energy Commission to Congress. The full semiannual report covers the major unclassified activities of the Commission from January through December 1962.

  2. Index to the United States Atomic Energy Commission's Annual Report to Congress for 1960. Major activities in the atomic energy programs, January 1960 - December 1960

    Energy Technology Data Exchange (ETDEWEB)

    McCone, John A.

    1961-01-31

    This volume contains a name and subject index for the 1960 report of the United States Atomic Energy Commission to Congress. The full semiannual report covers the major unclassified activities of the Commission from January through December 1960.

  3. Index to the United States Atomic Energy Commission's Annual Report to Congress for 1959. Major activities in the atomic energy programs, January 1959 - December 1959

    Energy Technology Data Exchange (ETDEWEB)

    McCone, John A.

    1960-01-31

    This volume contains a name and subject index for the 1959 report of the United States Atomic Energy Commission to Congress. The full semiannual report covers the major unclassified activities of the Commission from January through December 1959.

  4. Quasi-stationary spectrum of Rydberg atoms in the field of a highly charged ion

    Energy Technology Data Exchange (ETDEWEB)

    Janev, R.K.; Nedeljkovic, N.N.

    1985-05-14

    The complex energies of highly excited states of a hydrogen-like atom in the presence of a multicharged ion are determined for internuclear distances, corresponding to the position of energy levels close to the top of the potential barrier which separates the two Coulomb centres. The results obtained are used to determine the contribution of considered internuclear distances to the electron-capture cross section in Rydberg-atom-multicharged-ion slow collisions.

  5. Effect of concurrent joule heat and charge trapping on RESET for NbAlO fabricated by atomic layer deposition.

    Science.gov (United States)

    Zhou, Peng; Ye, Li; Sun, Qing Qing; Wang, Peng Fei; Jiang, An Quan; Ding, Shi Jin; Zhang, David Wei

    2013-02-19

    The RESET process of NbAlO-based resistive switching memory devices fabricated by atomic layer deposition is investigated at low temperatures from 80 to 200 K. We observed that the conduction mechanism of high resistance state changed from hopping conduction to Frenkel-Poole conduction with elevated temperature. It is found that the conductive filament rupture in RRAM RESET process can be attributed not only to the Joule heat generated by internal current flow through a filament but also to the charge trap/detrapping effect. The RESET current decreases upon heating. Meanwhile, the energy consumption also decreases exponentially. This phenomenon indicates the temperature-related charge trap/detrapping process which contributes to the RESET besides direct Joule heat.

  6. Attosecond angular flux of partial charges on the carbon atoms of benzene in non-aromatic excited state

    Science.gov (United States)

    Hermann, Gunter; Liu, ChunMei; Manz, Jörn; Paulus, Beate; Pohl, Vincent; Tremblay, Jean Christophe

    2017-09-01

    Recently, it was discovered that excitation of the oriented model benzene from its aromatic electronic ground state S0 (1A1g) to the non-aromatic S0 +S2 (1B1u) superposition state generates negative and positive partial charges on alternating carbon atoms. Subsequently, they vary periodically, due to adiabatic attosecond charge migration AACM. Here, we determine the angular electronic flux that mediates this new type of AACM, by means of quantum dynamics simulations. It is found to be periodic, with period τ bar = 590as , and with a pincer motion type pattern such that a total of 1.2 valence electrons flow concertedly between alternating sources and sinks at the carbon nuclei.

  7. Excited state intramolecular charge transfer reaction of 4-(morpholenyl) benzonitrile in solution: Effects of hetero atom in the donor moiety

    Indian Academy of Sciences (India)

    Tuhin Pradhan; Harun Al Rasid Gazi; Ranjit Biswas

    2010-07-01

    An intramolecular charge transfer (ICT) molecule with an extra hetero atom in its donor moiety has been synthesized in order to investigate how ICT reaction is affected by hetero atom replacement. Photo-physical and photo-dynamical properties of this molecule, 4-(morpholenyl)benzonitrile (M6C), have been studied in 20 different solvents. The correlation between the reaction driving force (- ) and activation barrier ( #) has been explored in order to understand the solvent effects (static and dynamic) on the photo-excited ICT reaction in this molecule. A Kramer’s model analysis of the experimentally observed reaction rate constants indicates a solvent-averaged activation barrier of ∼ 4 in the absence of solvent dynamical control. The reaction in M6C is therefore not a barrier-less reaction but close to the limit where conventional kinetics might break down.

  8. Ultracold magnetically tunable interactions without radiative charge transfer losses between Ca$^+$, Sr$^+$, Ba$^+$, and Yb$^+$ ions and Cr atoms

    CERN Document Server

    Tomza, Michał

    2015-01-01

    The Ca$^+$, Sr$^+$, Ba$^+$, and Yb$^+$ ions immersed in an ultracold gas of the Cr atoms are proposed as experimentally feasible heteronuclear systems in which ion-atom interactions at ultralow temperatures can be controlled with magnetically tunable Feshbach resonances without charge transfer and radiative losses. \\textit{Ab initio} techniques are applied to investigate electronic-ground-state properties of the (CaCr)$^+$, (SrCr)$^+$, (BaCr)$^+$, and (YbCr)$^+$ molecular ions. The potential energy curves, permanent electric dipole moments, and static electric dipole polarizabilities are computed. The spin restricted open-shell coupled cluster method restricted to single, double, and noniterative triple excitations, RCCSD(T), and the multireference configuration interaction method restricted to single and double excitations, MRCISD, are employed. The scalar relativistic effects are included within the small-core energy-consistent pseudopotentials. The leading long-range induction and dispersion interaction co...

  9. Elastic, charge transfer, and related transport cross sections for proton impact of atomic hydrogen for astrophysical and laboratory plasma modeling

    Science.gov (United States)

    Schultz, D. R.; Ovchinnikov, S. Yu; Stancil, P. C.; Zaman, T.

    2016-04-01

    Updating and extending previous work (Krstić and Schultz 1999 J. Phys. B: At. Mol. Opt. Phys. 32 3458 and other references) comprehensive calculations were performed for elastic scattering and charge transfer in proton—atomic hydrogen collisions. The results, obtained for 1301 collision energies in the center-of-mass energy range of 10-4-104 eV, are provided for integral and differential cross sections relevant to transport modeling in astrophysical and other plasma environments, and are made available through a website. Use of the data is demonstrated through a Monte Carlo transport simulation of solar wind proton propagation through atomic hydrogen gas representing a simple model of the solar wind interaction with heliospheric neutrals.

  10. Proposal for inclusion of topics of particle physics integrated electric charge through a potentially meaningful teaching units

    Directory of Open Access Journals (Sweden)

    Lisiane Barcellos Calheiro

    2014-03-01

    Full Text Available In this article the results of the analysis of free and concept maps produced are presented from the application and evaluation of a Potentially Meaningful Teaching Units – PMTU, which is a teaching sequence based on various learning theories and seeks to promote meaningful student learning. Presents, in this work, part of a research Masters in Science Education which deals with the inclusion of topics of particle physics integrated with traditional content of the third year of high school. It was implemented in a third grade high school class of a State School in Santa Maria, Rio Grande do Sul, and Brazil. The PMTU aimed to address in an integrated manner threads for Particle Physics and Electronics. A didactic sequence that integrated the topics of electric charge, atomic models, elementary particles, quantization and process electrification was applied. Such integration aimed at stimulating the interest on topics related to Modern and Contemporary Physics. It was developed using PMTU activities that aimed at promoting meaningful learning and knowledge construction in the classroom, Since the topics involved were quite complex, this made their integration a real challenge to the high school teachers, and resulted in changes in their teaching practices. Research showed that the inclusion of topics on physics of elementary particles the and electricity, through Potentially Meaningful Teaching Units, show satisfactory results in the students’ learning.

  11. Atomic scale simulations of pyrochlore oxides with a tight-binding variable-charge model: implications for radiation tolerance.

    Science.gov (United States)

    Sattonnay, G; Tétot, R

    2014-02-05

    Atomistic simulations with new interatomic potentials derived from a tight-binding variable-charge model were performed in order to investigate the lattice properties and the defect formation energies in Gd2Ti2O7 and Gd2Zr2O7 pyrochlores. The main objective was to determine the role played by the defect stability on the radiation tolerance of these compounds. Calculations show that the titanate has a more covalent character than the zirconate. Moreover, the properties of oxygen Frenkel pairs, cation antisite defects and cation Frenkel pairs were studied. In Gd2Ti2O7 the cation antisite defect and the Ti-Frenkel pair are not stable: they evolve towards more stable defect configurations during the atomic relaxation process. This phenomenon is driven by a decrease of the Ti coordination number down to five which leads to a local atomic reorganization and strong structural distortions around the defects. These kinds of atomic rearrangements are not observed around defects in Gd2Zr2O7. Therefore, the defect stability in A2B2O7 depends on the ability of B atoms to accommodate high coordination number (higher than six seems impossible for Ti). The accumulation of structural distortions around Ti-defects due to this phenomenon could drive the Gd2Ti2O7 amorphization induced by irradiation.

  12. Transferable potentials for phase equilibria-united atom description of five- and six-membered cyclic alkanes and ethers.

    Science.gov (United States)

    Keasler, Samuel J; Charan, Sophia M; Wick, Collin D; Economou, Ioannis G; Siepmann, J Ilja

    2012-09-13

    While the transferable potentials for phase equilibria-united atom (TraPPE-UA) force field has generally been successful at providing parameters that are highly transferable between different molecules, the polarity and polarizability of a given functional group can be significantly perturbed in small cyclic structures, which limits the transferability of parameters obtained for linear molecules. This has motivated us to develop a version of the TraPPE-UA force field specifically for five- and six-membered cyclic alkanes and ethers. The Lennard-Jones parameters for the methylene group obtained from cyclic alkanes are transferred to the ethers for each ring size, and those for the oxygen atom are common to all compounds for a given ring size. However, the partial charges are molecule specific and parametrized using liquid-phase dielectric constants. This model yields accurate saturated liquid densities and vapor pressures, critical temperatures and densities, normal boiling points, heat capacities, and isothermal compressibilities for the following molecules: cyclopentane, tetrahydrofuran, 1,3-dioxolane, cyclohexane, oxane, 1,4-dioxane, 1,3-dioxane, and 1,3,5-trioxane. The azeotropic behavior and separation factor for the binary mixtures of 1,3-dioxolane/cyclohexane and ethanol/1,4-dioxane are qualitively reproduced.

  13. Visualization of the evolution of charged droplet formation and jet transition in electrostatic atomization

    Energy Technology Data Exchange (ETDEWEB)

    Huo, Yuanping, E-mail: huoyuanping@gmail.com; Wang, Junfeng, E-mail: wangjunfeng@ujs.edu.cn; Zuo, Ziwen; Fan, Yajun [School of Energy and Power Engineering, Jiangsu University, 212013 Zhenjiang (China)

    2015-11-15

    A detailed experimental study on the evolution of charged droplet formation and jet transition from a capillary is reported. By means of high-speed microscopy, special attention has been paid to the dynamics of the liquid thread and satellite droplets in the dripping mode, and a method for calculating the surface charge on the satellite droplet is proposed. Jet transition behavior based on the electric Bond number has been visualized, droplet sizes and velocities are measured to obtain the ejection characteristic of the spray plume, and the charge and hydrodynamic relaxation are linked to give explanations for ejection dynamics with different properties. The results show that the relative length is very sensitive to the hydrodynamic relaxation time. The magnitude of the electric field strength dominates the behavior of coalescence and noncoalescence, with the charge relationship between the satellite droplet and the main droplet being clear for every noncoalescence movement. Ejection mode transitions mainly depend on the magnitude of the electric Bond number, and the meniscus dynamics is determined by the ratio of the charge relaxation time to the hydrodynamic relaxation time.

  14. Ground State and Charge Renormalization in a Nonlinear Model of Relativistic Atoms

    CERN Document Server

    Gravejat, Philippe; Sere, Eric

    2007-01-01

    We study the reduced Bogoliubov-Dirac-Fock (BDF) energy which allows to describe relativistic electrons interacting with the Dirac sea, in an external electrostatic potential. The model can be seen as a mean-field approximation of Quantum Electrodynamics (QED) where photons and the so-called exchange term are neglected. A state of the system is described by its one-body density matrix, an infinite rank self-adjoint operator which is a compact perturbation of the negative spectral projector of the free Dirac operator (the Dirac sea). We study the minimization of the reduced BDF energy under a charge constraint. We prove the existence of minimizers for a large range of values of the charge, and any positive value of the coupling constant $\\alpha$. Our result covers neutral and positively charged molecules, provided that the positive charge is not large enough to create electron-positron pairs. We also prove that the density of any minimizer is an $L^1$ function and compute the effective charge of the system, re...

  15. Correlating charge radius with quadrupole deformation and $B(E2)$ in atomic nuclei

    CERN Document Server

    Sun, Bao-Hua; Wang, Hao-Xin

    2016-01-01

    A very good linear correlation is found between the four-point charge radius relation $\\delta R_{2p-2n}(Z,N)$ with that of quadrupole deformation data in even-even nuclei. This results in a further improved charge radius relation that holds in a precision of about 5$\\times 10^{-3}$ fm. Such correlations are also seen in global nuclear models, their precisions, however, are not enough to be consistent with the experimental data. The new relation between charge radii and deformation of even-even nuclei can be generalized to the reduced electric quadrupole transition probability $B(E2)$ between the first $2^+$ state and the $0^+$ ground state, and the mean lifetime $\\tau$ of the first 2$^+$ state.

  16. Molecular electronegativity in density functional theory (I)——Direct calculation of atomic charges in a molecule via electronegativity equalization principle

    Institute of Scientific and Technical Information of China (English)

    杨忠志; 沈尔忠

    1995-01-01

    On the basis of electronegativity expressed in density functional theory and electronegativity equalization principle, a new scheme for calculating the atomic charges in a molecule has been proposed and designed, which gives a new scale of the atomic electronegativity and hardness in a certain molecular environment and takes the harmonic mean electronegativity as a reference value of the molecular electronegativity so that the multiple-regression and nonuniform parameters in the original method are avoided. This approach can be easily and widely applied to the calculation of atomic charges for a big molecule and quite good results of atomic charges in some illustrated molecules are obtained as compared with those from the ab initio STO-3G SCF calculations.

  17. Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions

    NARCIS (Netherlands)

    Visscher, L; Dyall, KG

    1997-01-01

    Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 elements of the periodic table are presented. The results give the total electronic energy, as a function of the nuclear model that is used, for four different models of the nuclear charge distribution. The

  18. Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions

    NARCIS (Netherlands)

    Visscher, L; Dyall, KG

    1997-01-01

    Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 elements of the periodic table are presented. The results give the total electronic energy, as a function of the nuclear model that is used, for four different models of the nuclear charge distribution. The

  19. Characterization of the surface charge distribution on kaolinite particles using high resolution atomic force microscopy

    NARCIS (Netherlands)

    Kumar, Naveen; Zhao, Cunlu; Klaassen, Aram Harold; van den Ende, Henricus T.M.; Mugele, Friedrich Gunther; Sîretanu, Igor

    2016-01-01

    Most solid surfaces, in particular clay minerals and rock surfaces, acquire a surface charge upon exposure to an aqueous environment due to adsorption and/or desorption of ionic species. Macroscopic techniques such as titration and electrokinetic measurements are commonly used to determine the

  20. Atomic physics with highly charged ions. Progress report, FY 1989--91

    Energy Technology Data Exchange (ETDEWEB)

    Richard, P.

    1991-08-01

    This report discusses: One electron outer shell processes in fast ion-atom collisions; role of electron-electron interaction in two-electron processes; multi-electron processes at low energy; multi-electron processes at high energy; inner shell processes; molecular fragmentation studies; theory; and, JRM laboratory operations.

  1. Measurement of the charged pion mass using X-ray spectroscopy of exotic atoms

    CERN Document Server

    Trassinelli, M; Borchert, G; Dax, A; Egger, J P; Gotta, D; Hennebach, M; Indelicato, P; Liu, Y -W; Manil, B; Nelms, N; Simons, L M; Wells, A

    2016-01-01

    The $5g-4f$ transitions in pionic nitrogen and muonic oxygen were measured simultaneously by using a gaseous nitrogen-oxygen mixture at 1.4\\,bar. Due to the precise knowledge of the muon mass the muonic line provides the energy calibration for the pionic transition. A value of (139.57077\\,$\\pm$\\,0.00018)\\,MeV/c$^{2}$ ($\\pm$\\,1.3ppm) is derived for the mass of the negatively charged pion, which is 4.2ppm larger than the present world average.

  2. Dipolar and charge transfer effects on the atomic stabilization of ZnO polar surfaces

    Science.gov (United States)

    Calzolari, Arrigo; Bazzani, Mirco; Catellani, Alessandra

    2013-01-01

    We present a DFT study of ZnO polar surfaces, and discuss our results in terms of charge redistribution and polarization field. Beyond some refinements in the methodology that allow to take fully in account the electrostatic contribution of polar compounds, we describe in a unified way the electronic properties of short range reconstructions at these polar surfaces. Our analysis allows to interpret as fictitious the metallicity of clean (1 × 1) surfaces, and to describe the stabilizing role of surface defects and hydroxylation.

  3. Intra-unit-cell nematic charge order in the titanium-oxypnictide family of superconductors

    Science.gov (United States)

    Frandsen, Benjamin A.; Bozin, Emil S.; Hu, Hefei; Zhu, Yimei; Nozaki, Yasumasa; Kageyama, Hiroshi; Uemura, Yasutomo J.; Yin, Wei-Guo; Billinge, Simon J. L.

    2014-12-01

    Understanding the role played by broken-symmetry states such as charge, spin and orbital orders in the mechanism of emergent properties, such as high-temperature superconductivity, is a major current topic in materials research. That the order may be within one unit cell, such as nematic, was only recently considered theoretically, but its observation in the iron-pnictide and doped cuprate superconductors places it at the forefront of current research. Here, we show that the recently discovered BaTi2Sb2O superconductor and its parent compound BaTi2As2O form a symmetry-breaking nematic ground state that can be naturally explained as an intra-unit-cell nematic charge order with d-wave symmetry, pointing to the ubiquity of the phenomenon. These findings, together with the key structural features in these materials being intermediate between the cuprate and iron-pnictide high-temperature superconducting materials, render the titanium oxypnictides an important new material system to understand the nature of nematic order and its relationship to superconductivity.

  4. Review of atomic data needs for active charge-exchange spectroscopy on ITERa)

    Science.gov (United States)

    Marchuk, O.; Bertschinger, G.; Biel, W.; Delabie, E.; von Hellermann, M. G.; Jaspers, R.; Reiter, D.

    2008-10-01

    The quantitative exploitation of active beam spectra is largely based on an advanced atomic modeling. Under the ITER operating conditions the penetration depth of a diagnostic beam into the plasma core crucially affects the intensities of spectral lines and hence the uncertainties of derived plasma parameters. A critical review of atomic data and an assessment of its error margins are, therefore, urgently needed. The aim of the present work is to verify the existing beam-stopping and beam-emission data for hydrogen beam in fusion plasmas. The agreement between the ADAS database and the present calculations is found to be within 5% for the beam-stopping data in a H-plasma. The calculation of beam attenuation in the presence of He-ash (4%) and Be ions (2%) demonstrates the agreement between the present data and the ADAS database within 10%. Finally, the maximum deviation of 15% is found only for beam-emission data at the electron density of 1×1012-2×1012cm-3, which is significantly below the ITER density of 1014cm-3.

  5. Systematic effects in the measurement of the negatively charged pion mass using laser spectroscopy of pionic helium atoms

    CERN Document Server

    Obreshkov, Boyan

    2016-01-01

    The collision-induced shift and broadening of selected dipole transition lines of pionic helium in gaseous helium at low temperatures up to $T=12$ K and pressure up to a few bar are calculated within variable phase function approach. We predict blue shift of the resonance frequencies of the $(n,l)=(16,15) \\rightarrow (16,14) $ and $(16,15) \\rightarrow (17,14)$ unfavored transitions and red shift for the favored transition $(17,16) \\rightarrow (16,15)$. The result may be helpful in reducing the systematic error in proposed future experiments for determination of the negatively charged pion mass from laser spectroscopy of metastable pionic helium atoms.

  6. Measurement of the charged pion mass using a low-density target of light atoms

    Directory of Open Access Journals (Sweden)

    Trassinelli M.

    2016-01-01

    Full Text Available We present a new evaluation of the negatively charged pion mass based on the simultaneous spectroscopy of pionic nitrogen and muonic oxygen transitions using a gaseous target composed by a N2/O2 mixture at 1.4 bar. We present the experimental set-up and the methods for deriving the pion mass value from the spatial separation from the 5g − 4f πN transition line and the 5g − 4f μO transition line used as reference. Moreover, we discuss the importance to use dilute targets in order to minimize the influence of additional spectral lines from the presence of remaining electrons during the radiative emission. The occurrence of possible satellite lines is investigated via hypothesis testing methods using the Bayes factor.

  7. Measurement of the charged pion mass using a low-density target of light atoms

    CERN Document Server

    Trassinelli, M; Borchert, G; Dax, A; Egger, J -P; Gotta, D; Hennebach, M; Indelicato, P; Liu, Y -W; Manil, B; Nelms, N; Simons, L M; Wells, A

    2016-01-01

    We present a new evaluation of the negatively charged pion mass based on the simultaneous spec-troscopy of pionic nitrogen and muonic oxygen transitions using a gaseous target composed by a N 2 /O 2 mixture at 1.4 bar. We present the experimental setup and the methods for deriving the pion mass value from the spatial separation from the 5g -- 4 f $\\pi$N transition line and the 5g -- 4 f $\\mu$O transition line used as reference. Moreover, we discuss the importance to use dilute targets in order to minimize the influence of additional spectral lines from the presence of remaining electrons during the radiative emission. The occurrence of possible satellite lines is investigated via hypothesis testing methods using the Bayes factor.

  8. Battery Charge Affects the Stability of Light Intensity from Light-emitting Diode Light-curing Units.

    Science.gov (United States)

    Tongtaksin, A; Leevailoj, C

    This study investigated the influence of battery charge levels on the stability of light-emitting diode (LED) curing-light intensity by measuring the intensity from fully charged through fully discharged batteries. The microhardness of resin composites polymerized by the light-curing units at various battery charge levels was measured. The light intensities of seven fully charged battery LED light-curing units-1) LY-A180, 2) Bluephase, 3) Woodpecker, 4) Demi Plus, 5) Saab II, 6) Elipar S10, and 7) MiniLED-were measured with a radiometer (Kerr) after every 10 uses (20 seconds per use) until the battery was discharged. Ten 2-mm-thick cylindrical specimens of A3 shade nanofilled resin composite (PREMISE, Kerr) were prepared per LED light-curing unit group. Each specimen was irradiated by the fully charged light-curing unit for 20 seconds. The LED light-curing units were then used until the battery charge fell to 50%. Specimens were prepared again as described above. This was repeated again when the light-curing units' battery charge fell to 25% and when the light intensity had decreased to 400 mW/cm(2). The top/bottom surface Knoop hardness ratios of the specimens were determined. The microhardness data were analyzed by one-way analysis of variance with Tukey test at a significance level of 0.05. The Pearson correlation coefficient was used to determine significant correlations between surface hardness and light intensity. We found that the light intensities of the Bluephase, Demi Plus, and Elipar S10 units were stable. The intensity of the MiniLED unit decreased slightly; however, it remained above 400 mW/cm(2). In contrast, the intensities of the LY-A180, Woodpecker, and Saab II units decreased below 400 mW/cm(2). There was also a significant decrease in the surface microhardnesses of the resin composite specimens treated with MiniLED, LY-A180, Woodpecker, and Saab II. In conclusion, the light intensity of several LED light-curing units decreased as the battery was

  9. Charge transfer on porous silicon membranes studied by current-sensing atomic force microscopy

    Institute of Scientific and Technical Information of China (English)

    Bing Xia; Qiang Miao; Jie Chao; Shou Jun Xiao; Hai Tao Wang; Zhong Dang Xiao

    2008-01-01

    A visible rectification effect on the current-voltage curves of metal/porous silicon/p-silicon has been observed by currentsensing atomic force microscopy.The current-voltage curves of porous silicon membranes with different porosities,prepared through variation of etching current density for a constant time,indicate that a higher porosity results in a higher resistance and thus a lower rectification,until the current reaches a threshold at a porosity>55%.We propose that the conductance mode in the porous silicon membrane with porosities>55% is mainly a hopping mechanism between nano-crystallites and an inverse static electric field between the porous silicon and p-Si interface blocks the electron injection from porous silicon to p-Si,but with porosities <55%,electron flows through a direct continuous channel between nano-crystallites.

  10. First-principles DFT+U investigation of charged states of defects and fission gas atoms in CeO2

    Science.gov (United States)

    Shi, Lei; Vathonne, Emerson; Oison, Vincent; Freyss, Michel; Hayn, Roland

    2016-09-01

    Cerium dioxide (CeO2) is considered as a model material for the experimental study of radiation damage in the standard nuclear fuel uranium dioxide (UO2). In this paper, we present a first-principles study in the framework of the DFT+U approach to investigate the charged point defects and the incorporation of the fission gases Xe and Kr in CeO2 and compare it with published data in UO2. All intrinsic charge states are considered for point defects in contrast to previous published studies. Our calculations prove that CeO2 shows similar behavior to UO2 in the formation of point defects with the same charge states under stoichiometric and nonstoichiometric conditions. The charge states of vacancies have an important effect on the incorporation of fission gas atoms in CeO2. The bound Schottky defect with the two oxygen vacancies along the (100) direction is found to be energetically preferable to trap Xe and Kr atoms both in CeO2 and UO2. Xe and Kr atoms in the cation vacancy sites under nonformal charge states (different from 4 - ) in CeO2, unlike in UO2, lose electrons to their neighboring atoms, which is traced back to the absence of the +5 valence state for Ce in contrast to its existence for U.

  11. Atomic-layer-deposition-assisted ZnO nanoparticles for oxide charge-trap memory thin-film transistors

    Science.gov (United States)

    Seo, Gi Ho; Yun, Da Jeong; Lee, Won Ho; Yoon, Sung Min

    2017-02-01

    ZnO nanoparticles (NPs) with monolayer structures were prepared by atomic layer deposition (ALD) to use for a charge-trap layer (CTL) for nonvolatile memory thin-film transistors (MTFTs). The optimum ALD temperature of the NP formation was demonstrated to be 160 °C. The size and areal density of the ZnO NPs was estimated to be approximately 33 nm and 4.8 × 109 cm-2, respectively, when the number of ALD cycles was controlled to be 20. The fabricated MTFTs using a ZnO-NP CTL exhibited typical memory window properties, which are generated by charge-trap/de-trap processes, in their transfer characteristics and the width of the memory window (MW) increased from 0.6 to 18.0 V when the number of ALD cycles increased from 5 to 30. The program characteristics of the MTFT were markedly enhanced by the post-annealing process performed at 180 °C in an oxygen ambient due to the improvements in the interface and bulk qualities of the ZnO NPs. The program/erase (P/E) speed was estimated to be 10 ms at P/E voltages of -14 and 17 V. The memory margin showed no degradation with the lapse in retention time for 2 × 104 s and after the repetitive P/E operations of 7 × 103 cycles.

  12. Effect of Surface Charge on Surface-Initiated Atom Transfer Radical Polymerization from Cellulose Nanocrystals in Aqueous Media.

    Science.gov (United States)

    Zoppe, Justin O; Xu, Xingyu; Känel, Cindy; Orsolini, Paola; Siqueira, Gilberto; Tingaut, Philippe; Zimmermann, Tanja; Klok, Harm-Anton

    2016-04-11

    Cellulose nanocrystals (CNCs) with different charge densities were utilized to examine the role of electrostatic interactions on surface-initiated atom transfer radical polymerization (SI-ATRP) in aqueous media. To this end, growth of hydrophilic uncharged poly(N,N-dimethylacrylamide) (PDMAM) brushes was monitored by electrophoresis, (1)H NMR spectroscopy, and dynamic light scattering (DLS). Molecular weight and polydispersity of PDMAM brushes was determined by GPC analysis of hydrolytically cleaved polymers. Initiator and polymer brush grafting densities, and thus, initiator efficiencies were derived from elemental analysis. Higher initiator efficiency of polymer brush growth was observed for CNCs with higher anionic surface sulfate half-ester group density, but at the expense of high polydispersity caused by inefficient deactivation. PDMAM grafts with number-average molecular weights up to 530 kDa and polydispersity indices interfacial region at the onset of polymerization is proposed. The results presented here could have implications for other substrates that present surface charges and for the assumption that the kinetics of Cu-mediated SI-CRP are analogous to those conducted in solution.

  13. Electronic and atomic structures of the Sr3Ir4Sn13 single crystal: A possible charge density wave material

    Science.gov (United States)

    Wang, H.-T.; Srivastava, M. K.; Wu, C.-C.; Hsieh, S.-H.; Wang, Y.-F.; Shao, Y.-C.; Liang, Y.-H.; Du, C.-H.; Chiou, J.-W.; Cheng, C.-M.; Chen, J.-L.; Pao, C.-W.; Lee, J.-F.; Kuo, C. N.; Lue, C. S.; Wu, M.-K.; Pong, W.-F.

    2017-01-01

    X-ray scattering (XRS), x-ray absorption near-edge structure (XANES) and extended x-ray absorption fine structure (EXAFS) spectroscopic techniques were used to study the electronic and atomic structures of the high-quality Sr3Ir4Sn13 (SIS) single crystal below and above the transition temperature (T* ≈ 147 K). The evolution of a series of modulated satellite peaks below the transition temperature in the XRS experiment indicated the formation of a possible charge density wave (CDW) in the (110) plane. The EXAFS phase derivative analysis supports the CDW-like formation by revealing different bond distances [Sn1(2)-Sn2] below and above T* in the (110) plane. XANES spectra at the Ir L3-edge and Sn K-edge demonstrated an increase (decrease) in the unoccupied (occupied) density of Ir 5d-derived states and a nearly constant density of Sn 5p-derived states at temperatures T atomic structures and the CDW-like phase in the SIS single crystal. PMID:28106144

  14. Chemical Potential of Benzene Fluid from Monte Carlo Simulation with Anisotropic United Atom Model

    Directory of Open Access Journals (Sweden)

    Mahfuzh Huda

    2013-07-01

    Full Text Available The profile of chemical potential of benzene fluid has been investigated using Anisotropic United Atom (AUA model. A Monte Carlo simulation in canonical ensemble was done to obtain the isotherm of benzene fluid, from which the excess part of chemical potential was calculated. A surge of potential energy is observed during the simulation at high temperature which is related to the gas-liquid phase transition. The isotherm profile indicates the tendency of benzene to condensate due to the strong attractive interaction. The results show that the chemical potential of benzene rapidly deviates from its ideal gas counterpart even at low density.

  15. Variation in Emergency Department vs Internal Medicine Excess Charges in the United States.

    Science.gov (United States)

    Xu, Tim; Park, Angela; Bai, Ge; Joo, Sarah; Hutfless, Susan M; Mehta, Ambar; Anderson, Gerard F; Makary, Martin A

    2017-08-01

    (median, 5.0; IQR, 3.5-6.7 for ≥20% uninsured), and location (median, 5.3; IQR, 3.8-6.8 for the southeastern United States). Across hospitals, there is wide variation in excess charges on ED services, which are often priced higher than internal medicine services. Our results inform policy efforts to protect uninsured and out-of-network patients from highly variable pricing.

  16. Disposal of radioactive wastes arising in the United Kingdom from the peaceful uses of atomic energy

    CERN Document Server

    Bryant, P M

    1971-01-01

    This paper describes United Kingdom policy in relation to radioactive waste and summarises the relevant legislation ad methods of control. Data are given on the amounts of radioactivity discharged as waste from establishments of the United Kingdom Atomic Energy Authority, the nuclear power stations operated by the Electricity Generating Boards and other users of radioactive materials. Studies of the behaviour of radioactivity in the environment are reported with particular reference to food chains and other potential sources of irradiation of the public. The results of environmental monitoring are presented and estimates are made of radiation doses received by individual members of the public and larger population groups as a result of waste disposal. It is concluded that the doses received are all within the appropriate limits recommended by the International Commission on Radiological Protection, and in most cases are trivial.

  17. Manipulation of charge on a single donor atom by scanning tunneling microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Teichmann, K.; Wenderoth, M.; Loth, S.; Ulbrich, R.G. [IV. Phys. Inst., Georg-August-Universitaet Goettingen (Germany); Garleff, J.K.; Wijnheijmer, A.P.; Koenraad, P.M. [PSN, Eindhoven University of Technology (Netherlands)

    2008-07-01

    We investigated silicon donors in highly doped GaAs by spatially resolved scanning tunneling spectroscopy at 6 K. Recently it was shown by Feenstra, that the shape of the tip has a strong influence of the extension of the tip induced band bending (TIBB) in the semiconductor. Sharp tips produce a lateral extension of TIBB in the semiconductor within the range of nanometers. The charge of an individual impurity can be manipulated by the TIBB in the following way: Donors, away from the tip, will be neutral, as the thermal energy at 6K is much smaller than the ionisation energy of the donor. The bands and the donor energy levels are lifted for positive sample voltage. At a certain amount of TIBB the donor ground state is lifted above the onset of the conduction band and the donor will be ionised. In the measurement the ionisation of the donor is seen as a peak in the dI/dV signal. In spatially resolved dI/dV maps the signal has a ring like structure. For higher applied voltages the diameter of the ring increases. By comparing the calculated TIBB and the voltage dependence of the lateral displacement of the measured peak a value of about 150 meV for the donor level can be extracted.

  18. Possible Mechanism for the Generation of a Fundamental Unit of Charge (long version)

    Energy Technology Data Exchange (ETDEWEB)

    Lestone, John Paul [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-06-16

    Various methods for calculating particle-emission rates from hot systems are reviewed. Semi-classically derived photon-emission rates often contain the term exp(-ε/T) which needs to be replaced with the corresponding Planckian factor of [exp(-ε/T)-1]-1 to obtain the correct rate. This replacement is associated with the existence of stimulated emission. Simple arguments are used to demonstrate that black holes can also undergo stimulated emission, as previously determined by others. We extend these concepts to fundamental particles, and assume they can be stimulated to emit virtual photons with a cross section of πλ2, in the case of an isolated particle when the incident virtual-photon energy is < 2πmc2. Stimulated-virtual photons can be exchanged with other particles generating a force. With the inclusion of near-field effects, the model choices presented give a calculated fundamental unit of charge of 1.6022x10-19 C. If these choices are corroborated by detailed calculations then an understanding of the numerical value of the fine structure constant may emerge. The present study suggests charge might be an emergent property generated by a simple interaction mechanism between point-like particles and the electromagnetic vacuum, similar to the process that generates the Lamb shift.

  19. Predicting hydrophobic solvation by molecular simulation: 1. Testing united-atom alkane models.

    Science.gov (United States)

    Jorge, Miguel; Garrido, Nuno M; Simões, Carlos J V; Silva, Cândida G; Brito, Rui M M

    2017-03-05

    We present a systematic test of the performance of three popular united-atom force fields-OPLS-UA, GROMOS and TraPPE-at predicting hydrophobic solvation, more precisely at describing the solvation of alkanes in alkanes. Gibbs free energies of solvation were calculated for 52 solute/solvent pairs from Molecular Dynamics simulations and thermodynamic integration making use of the IBERCIVIS volunteer computing platform. Our results show that all force fields yield good predictions when both solute and solvent are small linear or branched alkanes (up to pentane). However, as the size of the alkanes increases, all models tend to increasingly deviate from experimental data in a systematic fashion. Furthermore, our results confirm that specific interaction parameters for cyclic alkanes in the united-atom representation are required to account for the additional excluded volume within the ring. Overall, the TraPPE model performs best for all alkanes, but systematically underpredicts the magnitude of solvation free energies by about 6% (RMSD of 1.2 kJ/mol). Conversely, both GROMOS and OPLS-UA systematically overpredict solvation free energies (by ∼13% and 15%, respectively). The systematic trends suggest that all models can be improved by a slight adjustment of their Lennard-Jones parameters. © 2016 Wiley Periodicals, Inc.

  20. Relativistic calculations of the K-K charge transfer and K-vacancy production probabilities in low-energy ion-atom collisions

    CERN Document Server

    Tupitsyn, I I; Shabaev, V M; Bondarev, A I; Deyneka, G B; Maltsev, I A; Hagmann, S; Plunien, G; Stoehlker, Th

    2011-01-01

    The previously developed technique for evaluation of charge-transfer and electron-excitation processes in low-energy heavy-ion collisions [I.I. Tupitsyn et al., Phys. Rev. A 82, 042701(2010)] is extended to collisions of ions with neutral atoms. The method employs the active electron approximation, in which only the active electron participates in the charge transfer and excitation processes while the passive electrons provide the screening DFT potential. The time-dependent Dirac wave function of the active electron is represented as a linear combination of atomic-like Dirac-Fock-Sturm orbitals, localized at the ions (atoms). The screening DFT potential is calculated using the overlapping densities of each ions (atoms), derived from the atomic orbitals of the passive electrons. The atomic orbitals are generated by solving numerically the one-center Dirac-Fock and Dirac-Fock-Sturm equations by means of a finite-difference approach with the potential taken as the sum of the exact reference ion (atom) Dirac-Fock...

  1. Controlling the fixed charge and passivation properties of Si(100)/Al(2)O(3) interfaces using ultrathin SiO(2) interlayers synthesized by atomic layer deposition

    NARCIS (Netherlands)

    Dingemans, G.; Terlinden, N. M.; Verheijen, M. A.; M. C. M. van de Sanden,; Kessels, W. M. M.

    2011-01-01

    Al(2)O(3) synthesized by atomic layer deposition (ALD) on H-terminated Si(100) exhibits a very thin (similar to 1 nm) interfacial SiO(x) layer. At this interface, a high fixed negative charge density, Q(f), is present after annealing which contributes to ultralow surface recombination velocities sim

  2. Surface Plasmon-Assisted Excitation of Atomic Visible Light Spectral Lines in the Impact of Highly Charged Ions 126Xeq+ on Solid Surfaces

    Institute of Scientific and Technical Information of China (English)

    张小安; 赵永涛; 李福利; 杨治虎; 肖国青; 詹文龙

    2003-01-01

    We measured the visible light spectral lines of sputtering atoms from solid surfaces of Al, Ti, Ni, Ta and Au which are impacted by 150keV126Xeq+ (6≤q≤30). It is found that intensities of the light spectral lines are greatly and suddenly enhanced when the charge state of the ion is raised up to a critical value. If assuming that potential energy released from the incidention due to capturing one electron is enough to excite a surface plasmon, we can estimate the critical charge states and obtain the results very well consistent with the measurements for the above-mentioned target materials. This means that a surface plasmon induced by one electron capture can enhance the excitation of atomic visible light spectral lines in the impact of a highly charged ion on a solid surface.

  3. Response of colony-forming units-spleen to heavy charged particles.

    Science.gov (United States)

    Ainsworth, E J; Kelly, L S; Mahlmann, L J; Schooley, J C; Thomas, R H; Howard, J; Alpen, E L

    1983-10-01

    Survival of colony-forming units-spleen (CFU-S) was measured after single doses of photons or heavy charged particles from the BEVALAC. The purposes were to define the radiosensitivity to heavy ions used medically and to evaluate relationships between relative biological effectiveness (RBE) and dose-averaged linear energy transfer (LET infinity). In in vitro irradiation experiments. CFU-S suspensions were exposed to 220 kVp X rays or to 20Ne (372 MeV/micron) or 40Ar (447 MeV/micron) particles in the plateau portion of the Bragg curve. In in vivo irradiation experiments, donor mice from which CFU-S were harvested were exposed to 12C (400 MeV/micron). 20Ne (400 or 670 MeV/micron), or 40Ar (570 MeV/micron) particles in Bragg peaks spread to 4 or 10 cm by spiral ridge filters. Based on RBE at 10 survival, the maximum RBE of 2.1 was observed for 40Ar particles characterized by an LET infinity of approximately 100 keV/micron. Lower RBEs were determined at lower or higher estimated values of LET infinity and ranged from 1.1 for low energy 40Ar particles to 1.5-1.6 for low energy 12C and 20Ne. The responses of CFU-S are compared with responses of other model systems to heavy charged particles and with the reported sensitivity of CFU-S to neutrons of various energies. The maximum RBE reported here, 2.1 for high energy 40Ar particles, is somewhat lower than values reported for fission-spectrum neutrons, and is appreciably lower than values for monoenergetic 0.43-1.8 MeV neutrons. Low energy 12C and 20Ne particles have RBEs in the range of values reported for 14.7 MeV neutrons.

  4. Route to One Atomic Unit of Time: Development of a Broadband Attosecond Streak Camera

    Science.gov (United States)

    Zhao, Kun; Zhang, Qi; Chini, Michael; Chang, Zenghu

    A new attosecond streak camera based on a three-meter-long magnetic-bottle time-of-flight electron spectrometer (MBES) is developed. The temporal resolution of the photoelectron detection system is measured to be better than 250 ps, which is sufficient to achieve an energy resolution of 0.5 eV at 150 eV photoelectron energy. In preliminary experiments, a 94-as isolated XUV pulse was generated and characterized. With a new algorithm to retrieve the amplitude and phase of XUV pulses (PROOF—phase retrieval by omega oscillation filtering), the attosecond streak camera will be able to characterize isolated attosecond pulses as short as one atomic unit of time (25 as).

  5. Experimental and theoretical charge-density analysis of 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione: applications of a virtual-atom model.

    Science.gov (United States)

    Ahmed, Maqsood; Nassour, Ayoub; Noureen, Sajida; Lecomte, Claude; Jelsch, Christian

    2016-02-01

    The experimental and theoretical charge densities of 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione, a precursor in the synthesis of thiophene-based semiconductors and organic solar cells, are presented. A dummy bond charges spherical atom model is applied besides the multipolar atom model. The results show that the dummy bond charges model is accurate enough to calculate electrostatic-derived properties which are comparable with those obtained by the multipolar atom model. The refinement statistics and the residual electron density values are found to be intermediate between the independent atom and the multipolar formalisms.

  6. The managerial duties of the nurse in charge of a unit in combating the spreading of HIV/AIDS.

    Science.gov (United States)

    Isaacs, D; Jooste, K

    2004-08-01

    The charge sister has an essential role to play in combating the spreading of the HIV in the environment of the nursing unit. The HIV/AIDS dilemma is a reality in the health care environment. On a daily basis nurses is treating patients with the HIV. Through the basic conceptual framework of the management process, the charge sister can play her part and contribute in keeping the disease under control in her work environment. An explorative, descriptive study was done through a structured questionnaire with four open questions. This study was aimed at developing and formulating guidelines to be included in a policy to be used in the combating of spreading of HIV in the health care unit by the charge sister and her staff. The results indicate the absence of policy regarding the prevention of the spreading of the HIV, necessary for orientation and in service training of staff.

  7. The managerial duties of the nurse in charge of a unit in combating the spreading of HIV/AIDS

    Directory of Open Access Journals (Sweden)

    D. Isaacs

    2004-09-01

    Full Text Available The charge sister has an essential role to play in combating the spreading of the HIV in the environment of the nursing unit. The HIV/AIDS dilemma is a reality in the health care environment. On a daily basis nurses is treating patients with the HIV. Through the basic conceptual framework of the management process, the charge sister can play her part and contribute in keeping the disease under control in her work environment. An explorative, descriptive study was done through a structured questionnaire with four open questions. This study was aimed at developing and formulating guidelines to be included in a policy to be used in the combating of spreading of HIV in the health care unit by the charge sister and her staff. The results indicate the absence of policy regarding the prevention of the spreading of the HIV, necessary for orientation and in service training of staff.

  8. Atomic force microscopy contrast with CO functionalized tips in hydrogen-bonded molecular layers: Does the real tip charge distribution play a role?

    Science.gov (United States)

    Ellner, Michael; Pou, Pablo; Pérez, Rubén

    2017-08-01

    The interplay of van der Waals (vdW), electrostatic (ES), and short-range (SR) interactions on both the intra- and intermolecular contrast observed in high-resolution atomic force microscopy (HR-AFM) is explored in a hydrogen-bonded monolayer of triazine molecules. Our efficient model to simulate AFM images uses the three-dimensional (3D) charge distribution of both tip and sample to calculate the ES interaction, takes into account the tilting of the CO molecule, and reproduces with high accuracy density functional theory calculations. In spite of triazine's hexagonal structure, the intramolecular contrast has triangular symmetry, reflecting the charge density of the molecule. Stripelike intermolecular features, which join the molecules in the H-bond directions, originate from the overlap of the charge density of the atoms in neighboring molecules and are sharpened by the CO tilt. We demonstrate the existence of different potential energy surface minima for the CO tilt and discuss its influence on imaging. Our results clearly show that the ES interaction maps represent a local 3D average of the ES potential of the sample weighted by the tip's charge density, while the SR interaction resembles a local 3D average of the charge density of the sample. However, the strong cancellation of both contributions results in a net interaction dominated by the ES and vdW far from the molecules, and by the SR at short distance. This cancellation, which essentially removes the dependence on the detailed charge distribution of the tip, explains why AFM images can be reproduced using only sample properties such as the z component of the electric field and the charge density of the molecule, and the success of simple models that only incorporate pairwise, point-charge interactions.

  9. Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory.

    Science.gov (United States)

    Ishizuka, Ryosuke; Matubayasi, Nobuyuki

    2016-02-09

    A self-consistent scheme is developed to determine the atomic partial charges of ionic liquid. Molecular dynamics (MD) simulation was conducted to sample a set of ion configurations, and these configurations were subject to density functional theory (DFT) calculations to determine the partial charges. The charges were then averaged and used as inputs for the subsequent MD simulation, and MD and DFT calculations were repeated until the MD results are not altered any more. We applied this scheme to 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ([C1mim][NTf2]) and investigated its structure and dynamics as a function of temperature. At convergence, the average ionic charges were ±0.84 e at 350 K due to charge transfer among ions, where e is the elementary charge, while the reduced ionic charges do not affect strongly the density of [C1mim][NTf2] and radial distribution function. Instead, major effects are found on the energetics and dynamics, with improvements of the overestimated heat of vaporization and the too slow motions of ions observed in MD simulations using commonly used force fields.

  10. Direct detection by atomic force microscopy of single bond forces associated with the rupture of discrete charge-transfer complexes.

    Science.gov (United States)

    Skulason, Hjalti; Frisbie, C Daniel

    2002-12-18

    Atomic force microscopy (AFM) was used to measure the chemical binding force of discrete electron donor-acceptor complexes formed at the interface between proximal self-assembled monolayers (SAMs). Derivatives of the well-known electron donor N,N,N',N'-tetramethylphenylenediamine (TMPD) and the electron acceptor 7,7,8,8-tetracyanoquinodimethane (TCNQ) were immobilized on Au-coated AFM tips and substrates by formation of SAMs of N,N,N'-trimethyl-N'-(10-thiodecyl)-1,4-phenylenediamine (I) and bis(10-(2-((2,5-cyclohexadiene-1,4-diylidene)dimalonitrile))decyl) disulfide (II), respectively. Pull-off forces between modified tips and substrates were measured under CHCl(3) solvent. The mean pull-off forces associated with TMPD/TCNQ microcontacts were more than an order of magnitude larger than the pull-off forces for TMPD/TMPD and TCNQ/TCNQ microcontacts, consistent with the presence of specific charge-transfer interactions between proximal TMPD donors and TCNQ acceptors. Furthermore, histograms of pull-off forces for TMPD/TCNQ contacts displayed 70 +/- 15 pN periodicity, assigned to the rupture of individual TMPD-TCNQ donor-acceptor (charge-transfer) complexes. Both the mean pull-off force and the 70 pN force quantum compare favorably with a contact mechanics model that incorporates the effects of discrete chemical bonds, solvent surface tensions, and random contact area variations in consecutive pull-offs. From the 70 pN force quantum, we estimate the single bond energy to be approximately 4-5 kJ/mol, in reasonable agreement with thermodynamic data. These experiments establish that binding forces due to discrete chemical bonds can be detected directly in AFM pull-off measurements employing SAM modified probes and substrates. Because SAMs can be prepared with a wide range of exposed functional groups, pull-off measurements between SAM-coated tips and substrates may provide a general strategy for directly measuring binding forces associated with a variety of simple

  11. Role of surface fixed charge in the surface passivation of thermal atomic layer deposited Al2O3 on crystalline-Si

    Science.gov (United States)

    Dou, Y. N.; He, Y.; Huang, C. Y.; Zhou, C. L.; Ma, X. G.; Chen, R.; Chu, J. H.

    2012-11-01

    In this work, surface passivation of thermal atomic layer deposited (ALD) Al2O3 films on Si has been investigated. A quantitative analysis shows that field-effect passivation based on surface fixed charge combined with chemical passivation is assumed to contribute to the passivation performance and that a low defect density is critical to passivation quality. The surface fixed negative charge, which is exponentially modulated from ˜0 cm-2 to -2×1012 cm-2 by annealing, is proposed to have arisen from the reconstruction of the interfacial SiO x layer.

  12. Controlling the fixed charge and passivation properties of Si(100)/Al2O3 interfaces using ultrathin SiO2 interlayers synthesized by atomic layer deposition

    Science.gov (United States)

    Dingemans, G.; Terlinden, N. M.; Verheijen, M. A.; van de Sanden, M. C. M.; Kessels, W. M. M.

    2011-11-01

    Al2O3 synthesized by atomic layer deposition (ALD) on H-terminated Si(100) exhibits a very thin (˜1 nm) interfacial SiOx layer. At this interface, a high fixed negative charge density, Qf, is present after annealing which contributes to ultralow surface recombination velocities ˜5 nm), the polarity of the effective charge density changed from negative to positive. The observed changes in Qf and the associated field-effect passivation had a significant influence on the injection-level-dependent minority carrier lifetime of Si.

  13. Direct measurement of transition frequencies in isolated pHe+ atoms, and new CPT-violation limits on the antiproton charge and mass.

    Science.gov (United States)

    Hori, M; Eades, J; Hayano, R S; Ishikawa, T; Pirkl, W; Widmann, E; Yamaguchi, H; Torii, H A; Juhász, B; Horváth, D; Yamazaki, T

    2003-09-19

    A radio frequency quadrupole decelerator and achromatic momentum analyzer were used to decelerate antiprotons and produce p4He+ and p3He+ atoms in ultra-low-density targets, where collision-induced shifts of the atomic transition frequencies were negligible. The frequencies at near-vacuo conditions were measured by laser spectroscopy to fractional precisions of (6-19) x 10(-8). By comparing these with QED calculations and the antiproton cyclotron frequency, we set a new limit of 1 x 10(-8) on possible differences between the antiproton and proton charges and masses.

  14. Atomic physics with highly-charged heavy ions at the GSI future facility: The scientific program of the SPARC collaboration

    Energy Technology Data Exchange (ETDEWEB)

    Stoehlker, Th. [Gesellschaft fur Schwerionenforschung mbh, 64291 GSI-Darmstadt (Germany)]. E-mail: t.stoehlker@gsi.de; Beier, T. [Gesellschaft fur Schwerionenforschung mbh, 64291 GSI-Darmstadt (Germany); Beyer, H.F. [Gesellschaft fur Schwerionenforschung mbh, 64291 GSI-Darmstadt (Germany); Bosch, F. [Gesellschaft fur Schwerionenforschung mbh, 64291 GSI-Darmstadt (Germany); Braeuning-Demian, A. [Gesellschaft fur Schwerionenforschung mbh, 64291 GSI-Darmstadt (Germany); Gumberidze, A. [Gesellschaft fur Schwerionenforschung mbh, 64291 GSI-Darmstadt (Germany); Hagmann, S. [Gesellschaft fur Schwerionenforschung mbh, 64291 GSI-Darmstadt (Germany); Kozhuharov, C. [Gesellschaft fur Schwerionenforschung mbh, 64291 GSI-Darmstadt (Germany); Kuehl, Th. [Gesellschaft fur Schwerionenforschung mbh, 64291 GSI-Darmstadt (Germany); Liesen, D. [Gesellschaft fur Schwerionenforschung mbh, 64291 GSI-Darmstadt (Germany); Mann, R. [Gesellschaft fur Schwerionenforschung mbh, 64291 GSI-Darmstadt (Germany); Mokler, P.H. [Gesellschaft fur Schwerionenforschung mbh, 64291 GSI-Darmstadt (Germany); Quint, W. [Gesellschaft fur Schwerionenforschung mbh, 64291 GSI-Darmstadt (Germany); Schuch, R. [Stockholm University, Stockholm (Sweden); Warczak, A. [Institute of Physics, Jagiellonian University, Cracow (Poland)

    2005-07-01

    In the current report a short overview about the envisioned program of the atomic physics research collaboration SPARC (Stored Particle Atomic Research Collaboration, at the new international accelerator Facility for Antiproton and Ion Research (FAIR) at GSI is given. In addition, a condensed description of the planned experimental areas devoted to atomic physics research at the new facility is presented.

  15. Rationalization of the pKa values of alcohols and thiols using atomic charge descriptors and its application to the prediction of amino acid pKa's

    DEFF Research Database (Denmark)

    Ugur, Ilke; Marion, Antoine; Parant, Stéphane

    2014-01-01

    approaches (gas phase or continuum solvent-based approaches), with five distinct atomic charge models (Mulliken, Löwdin, NPA, Merz-Kollman, and CHelpG), and with nine different DFT functionals combined with 16 different basis sets. Moreover, the capability of semiempirical methods (AM1, RM1, PM3, and PM6......) to also predict pKa's of thiols, phenols, and alcohols is analyzed. From our benchmarks, the best combination to reproduce experimental pKa's is to compute NPA atomic charge using the CPCM model at the B3LYP/3-21G and M062X/6-311G levels for alcohols (R(2) = 0.995) and thiols (R(2) = 0.986), respectively...... of the experimental pKa's of phenols, alcohols, and thiols. Our protocol is based on the linear relationship between computed atomic charges of the anionic form of the molecules (being either phenolates, alkoxides, or thiolates) and their respective experimental pKa values. It is tested with different environment...

  16. Auger Spectra and Different Ionic Charges Following 3s, 3p and 3d Sub-Shells Photoionization of Kr Atoms

    Directory of Open Access Journals (Sweden)

    Yehia A. Lotfy

    2006-01-01

    Full Text Available The decay of inner-shell vacancy in an atom through radiative and non-radiative transitions leads to final charged ions. The de-excitation decay of 3s, 3p and 3d vacancies in Kr atoms are calculated using Monte-Carlo simulation method. The vacancy cascade pathway resulted from the de-excitation decay of deep core hole in 3s subshell in Kr atoms is discussed. The generation of spectator vacancies during the vacancy cascade development gives rise to Auger satellite spectra. The last transitions of the de-excitation decay of 3s, 3p and 3d holes lead to specific charged ions. Dirac-Fock-Slater wave functions are adapted to calculate radiative and non-radiative transition probabilities. The intensity of Kr^{4+} ions are high for 3s hole state, whereas Kr^{3+} and Kr^{2+} ions have highest intensities for 3p and 3d hole states, respectively. The present results of ion charge state distributions agree well with the experimental data.

  17. 75 FR 24755 - DTE ENERGY; Enrico Fermi Atomic Power Plant Unit 1; Exemption From Certain Low-Level Waste...

    Science.gov (United States)

    2010-05-05

    ... COMMISSION DTE ENERGY; Enrico Fermi Atomic Power Plant Unit 1; Exemption From Certain Low-Level Waste Shipment Tracking Requirements In 10 CFR Part 20 Appendix G 1.0 Background DTE Energy (DTE) is the licensee.... DTE is in the process of decommissioning Fermi-1 and radioactive waste shipments from the site are...

  18. Atomic data for neutron-capture elements III. Charge transfer rate coefficients for low-charge ions of Ge, Se, Br, Kr, Rb, and Xe

    CERN Document Server

    Sterling, N C

    2011-01-01

    We present total and final-state resolved charge transfer (CT) rate coefficients for low-charge Ge, Se, Br, Kr, Rb, and Xe ions reacting with neutral hydrogen over the temperature range 10^2--10^6 K. Each of these elements has been detected in ionized astrophysical nebulae, particularly planetary nebulae. CT rate coefficients are a key ingredient for the ionization equilibrium solutions needed to determine total elemental abundances from those of the observed ions. A multi-channel Landau Zener approach was used to compute rate coefficients for projectile ions with charges q=2-5, and for singly-charged ions the Demkov approximation was utilized. Our results for five-times ionized species are lower limits, due to the incompleteness of level energies in the NIST database. In addition, we computed rate coefficients for charge transfer ionization reactions between the neutral species of the above six elements and ionized hydrogen. The resulting total and state-resolved CT rate coefficients are tabulated and availa...

  19. Charge injection in thin dielectric layers by atomic force microscopy: influence of geometry and material work function of the AFM tip on the injection process.

    Science.gov (United States)

    Villeneuve-Faure, C; Makasheva, K; Boudou, L; Teyssedre, G

    2016-06-17

    Charge injection and retention in thin dielectric layers remain critical issues for the reliability of many electronic devices because of their association with a large number of failure mechanisms. To overcome this drawback, a deep understanding of the mechanisms leading to charge injection close to the injection area is needed. Even though the charge injection is extensively studied and reported in the literature to characterize the charge storage capability of dielectric materials, questions about charge injection mechanisms when using atomic force microscopy (AFM) remain open. In this paper, a thorough study of charge injection by using AFM in thin plasma-processed amorphous silicon oxynitride layers with properties close to that of thermal silica layers is presented. The study considers the impact of applied voltage polarity, work function of the AFM tip coating and tip curvature radius. A simple theoretical model was developed and used to analyze the obtained experimental results. The electric field distribution is computed as a function of tip geometry. The obtained experimental results highlight that after injection in the dielectric layer the charge lateral spreading is mainly controlled by the radial electric field component independently of the carrier polarity. The injected charge density is influenced by the nature of electrode metal coating (work function) and its geometry (tip curvature radius). The electron injection is mainly ruled by the Schottky injection barrier through the field electron emission mechanism enhanced by thermionic electron emission. The hole injection mechanism seems to differ from the electron one depending on the work function of the metal coating. Based on the performed analysis, it is suggested that for hole injection by AFM, pinning of the metal Fermi level with the metal-induced gap states in the studied silicon oxynitride layers starts playing a role in the injection mechanisms.

  20. Charge injection in thin dielectric layers by atomic force microscopy: influence of geometry and material work function of the AFM tip on the injection process

    Science.gov (United States)

    Villeneuve-Faure, C.; Makasheva, K.; Boudou, L.; Teyssedre, G.

    2016-06-01

    Charge injection and retention in thin dielectric layers remain critical issues for the reliability of many electronic devices because of their association with a large number of failure mechanisms. To overcome this drawback, a deep understanding of the mechanisms leading to charge injection close to the injection area is needed. Even though the charge injection is extensively studied and reported in the literature to characterize the charge storage capability of dielectric materials, questions about charge injection mechanisms when using atomic force microscopy (AFM) remain open. In this paper, a thorough study of charge injection by using AFM in thin plasma-processed amorphous silicon oxynitride layers with properties close to that of thermal silica layers is presented. The study considers the impact of applied voltage polarity, work function of the AFM tip coating and tip curvature radius. A simple theoretical model was developed and used to analyze the obtained experimental results. The electric field distribution is computed as a function of tip geometry. The obtained experimental results highlight that after injection in the dielectric layer the charge lateral spreading is mainly controlled by the radial electric field component independently of the carrier polarity. The injected charge density is influenced by the nature of electrode metal coating (work function) and its geometry (tip curvature radius). The electron injection is mainly ruled by the Schottky injection barrier through the field electron emission mechanism enhanced by thermionic electron emission. The hole injection mechanism seems to differ from the electron one depending on the work function of the metal coating. Based on the performed analysis, it is suggested that for hole injection by AFM, pinning of the metal Fermi level with the metal-induced gap states in the studied silicon oxynitride layers starts playing a role in the injection mechanisms.

  1. Performance evaluation of different diamond-like carbon samples as charge state conversion surfaces for neutral atom imaging detectors in space applications

    Science.gov (United States)

    Brigitte Neuland, Maike; Allenbach, Marc; Föhn, Martina; Wurz, Peter

    2017-04-01

    The detection of energetic neutral atoms is a substantial requirement on every space mission mapping particle populations of a planetary magnetosphere or plasma of the interstellar medium. For imaging neutrals, these first have to be ionised. Regarding the constraints of weight, volume and power consumption, the technique of surface ionisation complies with all specifications of a space mission. Particularly low energy neutral atoms, which cannot be ionised by passing through a foil, are ionised by scattering on a charge state conversion surface [1]. Since more than 30 years intense research work is done to find and optimise suitable materials for use as charge state conversion surfaces for space application. Crucial parameters are the ionisation efficiency of the surface material and the scattering properties. Regarding these parameters, diamond-like carbon was proven advantageously: While efficiently ionising incoming neutral atoms, diamond stands out by its durability and chemical inertness [2]. In the IBEX-Lo sensor, a diamond-like carbon surface is used for ionisation of neutral atoms. Building on the successes of the IBEX mission [3], the follow up mission IMAP (InterstellarMApping Probe) will take up to further explore the boundaries of the heliosphere. The IMAP mission is planned to map neutral atoms in a larger energy range and with a distinct better angular resolution and sensitivity than IBEX [4]. The aspired performance of the IMAP sensors implies also for charge state conversion surfaces with improved characteristics. We investigated samples of diamond-like carbon, manufactured by the chemical vapour deposition (CVD) method, regarding their ionisation efficiency, scattering and reflexion properties. Experiments were carried out at the ILENA facility at the University of Bern [5] with hydrogen and oxygen atoms, which are the species of main interest in magnetospheric research [1]. We compare the results of earlier investigations of a metallised CVD

  2. Charge transfer and formation of reduced Ce{sup 3+} upon adsorption of metal atoms at the ceria (110) surface

    Energy Technology Data Exchange (ETDEWEB)

    Nolan, Michael [Tyndall National Institute, University College Cork, Lee Maltings, Prospect Row, Cork (Ireland)

    2012-04-07

    The modification of cerium dioxide with nanoscale metal clusters is intensely researched for catalysis applications, with gold, silver, and copper having been particularly well studied. The interaction of the metal cluster with ceria is driven principally by a localised interaction between a small number of metal atoms (as small as one) and the surface and understanding the fundamentals of the interaction of metal atoms with ceria surfaces is therefore of great interest. Much attention has been focused on the interaction of metals with the (111) surface of ceria, since this is the most stable surface and can be grown as films, which are probed experimentally. However, nanostructures exposing other surfaces such as (110) show high activity for reactions including CO oxidation and require further study; these nanostructures could be modified by deposition of metal atoms or small clusters, but there is no information to date on the atomic level details of metal-ceria interactions involving the (110) surface. This paper presents the results of density functional theory (DFT) corrected for on-site Coulomb interactions (DFT+U) calculations of the adsorption of a number of different metal atoms at an extended ceria (110) surface; the metals are Au, Ag, Cu, Al, Ga, In, La, Ce, V, Cr, and Fe. Upon adsorption all metals are oxidised, transferring electron(s) to the surface, resulting in localised surface distortions. The precise details depend on the identity of the metal atom. Au, Ag, Cu each transfer one electron to the surface, reducing one Ce ion to Ce{sup 3+}, while of the trivalent metals, Al and La are fully oxidised, but Ga and In are only partially oxidised. Ce and the transition metals are also partially oxidised, with the number of reduced Ce ions possible in this surface no more than three per adsorbed metal atom. The predicted oxidation states of the adsorbed metal atoms should be testable in experiments on ceria nanostructures modified with metal atoms.

  3. A DFT study on the correlation between topology and Bader charges: Part IV, on the change of atomic charges in polymorphic transitions - A case study on CaCl2

    Science.gov (United States)

    Beck, Horst P.

    2016-02-01

    Referring to the experimental results of high pressure experiments of Léger et al. (1998) we have calculated the energies of all phases observed for CaCl2 within the DFT formalism using the VASP package, and we have retrieved enthalpies and transition pressures. All phases can be considerably compressed or dilated without much change in energy. This energetic "softness" could even be quantified. We classify the high temperature TiO2-type structure and the PbCl2-type one at highest pressures as the energetically "softest" ones and the SrI2-type one as the "hardest". We furthermore discuss the energy density (E/V) of the different phases and redefine it as a fictive cohesive pressure within these structures. Pursuing our earlier approaches we have analysed the charges of the atoms in the different CaCl2 phases and their change on compression or dilation. On comparing the gradients of the charge curves we define a sort of "charge hardness" which will generally depend on the type of cation-anion pair but also on their topological connection in the respective structures. We speculate that exhausting the "charge softness or hardness" of individual ions in such arrangements may initiate the structural reorganization at the transition pressures.

  4. Theoretical study on the distribution of atomic charges in the Schiff bases of 3-hydroxypyridine-4-aldehyde and alanine. The effect of the protonation state of the pyridine and imine nitrogen atoms

    Energy Technology Data Exchange (ETDEWEB)

    Casasnovas, Rodrigo; Salva, Antoni; Frau, Juan; Donoso, Josefa [Institut Universitari d' Investigacio en Ciencies de la Salut (IUNICS), Departament de Quimica, Universitat de les Illes Balears, Cra. Valldemossa km 7.5, E-07122 Palma de Mallorca (Spain); Munoz, Francisco [Institut Universitari d' Investigacio en Ciencies de la Salut (IUNICS), Departament de Quimica, Universitat de les Illes Balears, Cra. Valldemossa km 7.5, E-07122 Palma de Mallorca (Spain)], E-mail: dqufmi0@uib.es

    2009-01-27

    The protonation state of the pyridine and imine nitrogen atoms on the 'electron-sink' effect was studied by DFT(B3LYP/6-31+G*) calculations in the Schiff bases formed between 3-hydroxypyridine-4-aldehyde and alanine and their C{alpha}-carbanionic counterparts. Results indicate that the protonation of pyridine nitrogen promotes the enolimine-ketoenamine tautomerism. The importance of pyridine nitrogen on the 'electron-sink' effect in the carbanionic molecules clearly depends on the protonation state of the imine nitrogen: in the enolimine tautomers, where the imine nitrogen is deprotonated, a 70% of the electron charge is delocalized on the pyridine ring, whereas in the ketoenamine type structures, where the imine nitrogen is fully protonated, just a 20% of this charge is delocalized in this molecular moiety. The results are discussed in relation to the chemistry of some PLP-dependent enzymes and the structure of their active sites.

  5. Combined Solar Charging Stations and Energy Storage Units Allocation for Electric Vehicles by Considering Uncertainties

    DEFF Research Database (Denmark)

    Yousefi Khanghah, Babak; Anvari-Moghaddam, Amjad; Guerrero, Josep M.

    2017-01-01

    Electric vehicles (EVs) are becoming a key feature of smart grids. EVs will be embedded in the smart grids as a mobile load-storage with probabilistic behavior. In order to manage EVs as flexible loads, charging stations (CSs) have essential roles. In this paper, a new method for optimal sitting...

  6. Electron density characteristics and charge transfer effect of hydrogen bond O-H···Pt(II): atoms in molecules study and natural bond orbital analysis

    Science.gov (United States)

    Zhang, Guiqiu; Li, Xiwen; Li, Yan; Chen, Dezhan

    2013-11-01

    In this report, we extended the works of Rizzato et al. [Angew. Chem. Int. Ed. 49, 7440 (2010)] on the nature of O-H...Pt hydrogen bond in trans-[PtCl2(NH3)(N-glycine)].H2O(1.H2O) complex, by computational study of O-H...Pt interaction in [NBu4][Pt(C6F5)3(8-hydroxyquinaldine)], with emphasis on charge transfer effect in this interaction of platinum(II) and hydrogen atom. According to the crystallographic geometry reported by José María Casas et al., [NBu4][Pt(C6F5)3(8-hydroxyquinaldine)] possesses one O-H...Pt hydrogen bridging interaction, similar to the case in trans-[PtCl2(NH3)(N-glycine)].H2O(1.H2O) complex. On the basis of topological criteria of electron density, we characterised this O-H...Pt interaction. Charge transferred between platinum(II) and σ*O-H orbital in this complex was calculated by using NBO method. The stabilised energy associated to charge transfer was estimated using a direct proportionality, that is 2-3 eV per electron transferred. Charge transfer effects in O-H...Pt hydrogen bonds were studied for these two complexes. Our results indicate that the interaction of O-H...Pt is closed-shell in nature with significant charge transfer, and that charge transfer effect is not negligible in the interaction of O-H...Pt. The second conclusion is different from the result of Rizzato et al.

  7. Molecular structure, natural bond analysis, vibrational and electronic spectra, surface enhanced Raman scattering and Mulliken atomic charges of the normal modes of [Mn(DDTC)2] complex

    Science.gov (United States)

    Téllez S., Claudio A.; Costa, Anilton C.; Mondragón, M. A.; Ferreira, Glaucio B.; Versiane, O.; Rangel, J. L.; Lima, G. Müller; Martin, A. A.

    2016-12-01

    Theoretical and experimental bands have been assigned for the Fourier Transform Infrared and Raman spectra of the bis(diethyldithiocarbamate)Mn(II) complex, [Mn(DDTC)2]. The calculations have been based on the DFT/B3LYP method, second derivative spectra and band deconvolution analysis. The UV-vis experimental spectra were measured in acetonitrile solution, and the calculated electronic spectrum was obtained using the TD/B3LYP method with 6-311G(d, p) basis set for all atoms. Charge transfer bands and those d-d spin forbidden were assigned in the UV-vis spectrum. The natural bond orbital analysis was carried out using the DFT/B3LYP method and the Mn(II) hybridization leading to the planar geometry of the framework was discussed. Surface enhanced Raman scattering (SERS) was also performed. Mulliken charges of the normal modes were obtained and related to the SERS enhanced bands.

  8. The Complex Core Level Spectra of CeO2: An Analysis in Terms of Atomic and Charge Transfer Effects

    Energy Technology Data Exchange (ETDEWEB)

    Bagus, Paul S; Nelin, Constance J; Ilton, Eugene S; Baron, Martin; Abbott, Heather; Primorac, Elena; Kuhlenbeck, Helmut; Shaikhutdinov, Shamil; Freund, Hans-Joachim

    2010-03-05

    We present a rigorous parameter-free theoretical treatment of the Ce 4s and 5s photoelectron spectra of CeO2. In the currently accepted model the satellite structure in the photoelectron spectra is explained in terms of a mixed valence (Ce 4f0 O 2p6, Ce 4f1 O 2p5, and Ce 4f2 O 2p4) configurations. We show that charge transfer (CT) into Ce 5d as well as configurations involving intra-atomic movement of charge must be considered in addition and compute their contributions to the spectra.

  9. Prediction of Setschenow constants of N-heteroaromatics in NaCl solutions based on the partial charge on the heterocyclic nitrogen atom.

    Science.gov (United States)

    Yang, Bin; Li, Zhongjian; Lei, Lecheng; Sun, Feifei; Zhu, Jingke

    2016-02-01

    The solubilities of 19 different kinds of N-heteroaromatic compounds in aqueous solutions with different concentrations of NaCl were determined at 298.15 K with a UV-vis spectrophotometry and titration method, respectively. Setschenow constants, Ks, were employed to describe the solubility behavior, and it is found that the higher ring numbers of N-heteroaromatics gave rise to the lower values of Ks. Moreover, Ks showed a good linear relationship with the partial charge on the nitrogen atom (QN) for either QN > 0 or QN coefficient (Kow). The heterocyclic N in N-heteroaromatics may interact with Na(+) ions in NaCl solution for QN 0.

  10. Ab initio full charge-density study of the atomic volume of α-phase Fr, Ra, Ac, Th, Pa, U, Np, and Pu

    DEFF Research Database (Denmark)

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

    1997-01-01

    We have used a full charge-density technique based on the linear muffin-tin orbitals method in first-principles calculations of the atomic volumes of the light actinides including Fr, Ra, and Ac in their low-temperature crystallographic phases. The good agreement between the theoretical and exper...... and experimental values along the series support the picture of itinerant 5f electronic states in Th to Pu. The increased deviation between theory and experiment found in Np and Pu may be an indication of correlation effects not included in the local density approximation....

  11. Effects of autoionization in electron loss from helium-like highly charged ions in collisions with photons and fast atomic particles

    CERN Document Server

    Lyashchenko, K N; Voitkiv, A B

    2016-01-01

    We study theoretically single electron loss from helium-like highly charged ions involving excitation and decay of autoionizing states of the ion. Electron loss is caused by either photo absorption or the interaction with a fast atomic particle (a bare nucleus, a neutral atom, an electron). The interactions with the photon field and the fast particles are taken into account in the first order of perturbation theory. Two initial states of the ion are considered: $1s^2$ and $(1s2s)_{J=0}$. We analyze in detail how the shape of the emission pattern depends on the atomic number $Z_{I}$ of the ion discussing, in particular, the inter-relation between electron loss via photo absorption and due to the impact of atomic particles in collisions at modest relativistic and extreme relativistic energies. According to our results, in electron loss from the $1s^2$ state autoionization may substantially influence the shape of the emission spectra only up to $Z_{I} \\approx 35-40$. A much more prominent role is played by autoi...

  12. Beryllium Exposure Control Program at the Cardiff Atomic Weapons Establishment in the United Kingdom.

    Science.gov (United States)

    Johnson, J S; Foote, K; McClean, M; Cogbill, G

    2001-05-01

    The Cardiff Atomic Weapons Establishment (AWE) plant, located in Cardiff, Wales, United Kingdom, used metallic beryllium in their beryllium facility during the years of operation 1961-1997. The beryllium production processes included melting and casting, powder production, pressing, machining, and heat and surface treatments. As part of Cardiff's industrial hygiene program, extensive area measurements and personal lapel measurements of airborne beryllium concentrations were collected for Cardiff workers over the 36-year period of operation. In addition to extensive air monitoring, the beryllium control program also utilized surface contamination controls, building design, engineering controls, worker controls, material controls, and medical surveillance. The electronic database includes 367,757 area sampling records at 101 locations and 217,681 personal lapel sampling records collected from 194 employees over the period 1981-1997. Similar workplace samples were collected from 1961 to 1980, but they were not analyzed because they were not available electronically. Annual personal mean sampling concentrations for all workers ranged from 0.11 to 0.72 micrograms per cubic meter (microg/m3) with 95th percentiles ranging from 0.22 to 1.89 microg/m3; foundry workers worked in the highest concentration areas with a mean of 0.87 microg/m3 and a 95th percentile of 2.9 microg/m3. Area sampling concentrations, as expected, were lower than personal sampling concentrations. Mean annual area sample concentrations for all locations ranged from 0.02 to 0.32 microg/m3. The area sample 95th percentile concentrations for all years were below 0.5 microg/m3. For the overwhelming majority of samples, airborne beryllium concentrations were below the 2.0 microg/m3 standard. Although blood lymphocyte testing for beryllium sensitization has not been routinely conducted among these workers, this metal beryllium processing facility is the only large scale beryllium facility of its kind to have

  13. On the size and structure of helium snowballs formed around charged atoms and clusters of noble gases.

    Science.gov (United States)

    Bartl, Peter; Leidlmair, Christian; Denifl, Stephan; Scheier, Paul; Echt, Olof

    2014-09-18

    Helium nanodroplets doped with argon, krypton, or xenon are ionized by electrons and analyzed in a mass spectrometer. HenNgx(+) ions containing up to seven noble gas (Ng) atoms and dozens of helium atoms are identified; the high resolution of the mass spectrometer combined with advanced data analysis make it possible to unscramble contributions from isotopologues that have the same nominal mass but different numbers of helium or Ng atoms, such as the magic He20(84)Kr2(+) and the isobaric, nonmagic He41(84)Kr(+). Anomalies in these ion abundances reveal particularly stable ions; several intriguing patterns emerge. Perhaps most astounding are the results for HenAr(+), which show evidence for three distinct, solid-like solvation shells containing 12, 20, and 12 helium atoms. This observation runs counter to the common notion that only the first solvation shell is solid-like but agrees with calculations by Galli et al. for HenNa(+) [J. Phys. Chem. A 2011, 115, 7300] that reveal three shells of icosahedral symmetry. HenArx(+) (2 ≤ x ≤ 7) ions appear to be especially stable if they contain a total of n + x = 19 atoms. A sequence of anomalies in the abundance distribution of HenKrx(+) suggests that rings of six helium atoms are inserted into the solvation shell each time a krypton atom is added to the ionic core, from Kr(+) to Kr3(+). Previously reported strong anomalies at He12Kr2(+) and He12Kr3(+) [Kim , J. H.; et al. J. Chem. Phys. 2006, 124, 214301] are attributed to a contamination. Only minor local anomalies appear in the distributions of HenXex(+) (x ≤ 3). The distributions of HenKr(+) and HenXe(+) show strikingly similar, broad features that are absent from the distribution of HenAr(+); differences are tentatively ascribed to the very different fragmentation dynamics of these ions.

  14. Fourth Semiannual Report to the Congress by the United States Atomic Energy Commission, July 1948

    Energy Technology Data Exchange (ETDEWEB)

    Lilienthal, David E.; Bacher, Robert F.; Pike, Sumner T.; Strauss, Lewis L.; Waymack, William W.

    1948-07-01

    The document includes the letter of submittal and the Fourth semiannual report. These reports are called for pursuant to Section 17 of the Atomic Energy Act of 1946. This fourth report incorporates some changes to the report. In order to make these reports of maximum value to Members of Congress, the Commission has prepared this mid-year report as a specialized document giving a comprehensive account of several major phases of the atomic energy program.

  15. Comments on ''Introduction to the chemistry of fractionally charged atoms: Electronegativity''

    Energy Technology Data Exchange (ETDEWEB)

    Liebman, J.F.; Huheey, J.E.

    1987-09-01

    A comparison is made between the electronegativities of ''quark atoms'' as predicted by a recent article, and those suggested by traditional chemical methods. It is shown that the neglect of valence-state considerations for the ionization energies and electron affinities produces serious errors in calculating electronegativities by the Mulliken method. As analyses of the values for ''normal atoms'' show such disparities, it is likely that the new numbers are in error.

  16. The stability of S-states of unit-charge Coulomb three-body systems: From H{sup −} to H{sub 2}{sup +}

    Energy Technology Data Exchange (ETDEWEB)

    King, Andrew W.; Longford, Frank; Cox, Hazel, E-mail: h.cox@sussex.ac.uk [Department of Chemistry, University of Sussex, Falmer, Brighton BN1 9QJ (United Kingdom)

    2013-12-14

    High accuracy non-relativistic quantum chemical calculations of the ground state energies and wavefunctions of symmetric three-particle Coulomb systems of the form (m{sub 1}{sup ±}m{sub 2}{sup ±}m{sub 3}{sup ∓}), m{sub 1} = m{sub 2}, are calculated using an efficient and effective series solution method in a triple orthogonal Laguerre basis set. These energies are used to determine an accurate lower bound to the stability zone of unit-charge three-particle Coulomb systems using an expression for the width of the stability band in terms of g, the fractional additional binding due to a third particle. The results are presented in the form of a reciprocal mass fraction ternary diagram and the energies used to derive a parameterised function g(a{sub 3}), where a{sub 3}=m{sub 3}{sup −1}/(m{sub 1}{sup −1}+m{sub 2}{sup −1}+m{sub 3}{sup −1}) is the reciprocal mass of the uniquely charged particle. It is found that the function is not minimal at a{sub 3} = 0 which corresponds to ∞H{sup −} nor is it minimal at the positronium negative ion (Ps{sup −}) the system with the least absolute energetic gain by association with a third particle; the function g(a{sub 3}) is minimal at m{sub 1}/m{sub 3} = 0.49, and a possible physical interpretation in terms of the transition from atomic-like to molecular-like is provided.

  17. Theoretical Study of the N-(2,5-Methylphenyl)salicylaldimine Schiff Base Ligand: Atomic Charges, Molecular Electrostatic Potential, Nonlinear Optical (NLO) Effects and Thermodynamic Properties

    Energy Technology Data Exchange (ETDEWEB)

    Zeyrek, Tugrul C. [Turkish Atomic Energy Authority, Ankara (Turkmenistan)

    2013-08-15

    Optimized geometrical structure, atomic charges, molecular electrostatic potential, nonlinear optical (NLO) effects and thermodynamic properties of the title compound N-(2,5-methylphenyl)salicylaldimine (I) have been investigated by using ab initio quantum chemical computational studies. Calculated results showed that the enol form of (I) is more stable than keto form. The solvent effect was investigated for obtained molecular energies, hardneses and the atomic charge distributions of (I). Natural bond orbital and frontier molecular orbital analysis of the title compound were also performed. The total molecular dipole moment (μ), linear polarizability (α), and first-order hyperpolarizability (β) were calculated by B3LYP method with 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets to investigate the NLO properties of the compound (I). The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K.

  18. Surface enhanced Raman scattering, natural bond orbitals and Mulliken atomic charge distribution in the normal modes of diethyldithiocarbamate cadmium (II) complex, [Cd(DDTC)2

    Science.gov (United States)

    Téllez Soto, C. A.; Costa, A. C.; Versiane, O.; Lemma, T.; Machado, N. C. F.; Mondragón, M. A.; Martin, A. A.

    2015-07-01

    Theoretical and experimental bands have been assigned to the Fourier Transform Infrared (FT-IR) and FT-Raman spectra of the bis(diethyldithiocarbamate)Cd(II) complex, abbreviated as ([Cd(DDTC)2]). The calculations and spectral interpretation have been based on the DFT/B3LYP method, infrared and Raman second derivative spectra, and band deconvolution analysis to assist in the assignment of observed fundamentals. This study validated the unusual pseudo tetrahedral molecular structure formed around the Cd(II) cation. Surface-enhanced Raman scattering (SERS) was used to determine the interactions of the normal-modes of the diethyldithiocarbamate cadmium (II) complex on nano-structured silver surfaces. Natural bond orbital (NBO) analysis was also carried out to study the Cd(II) hybridization causing the pseudo tetrahedral geometry of the framework of the [Cd(DDTC)2] complex, and to confirm the charge transfer mechanisms through second order perturbation theory analysis of the Fox Matrix. In order to find out the electronic dispersion of the Mulliken atomic charges (MAC) in the normal modes, we calculated the MAC for each normal mode and correlated these values with the SERS effect. Experimental UV-Vis spectra were obtained and charge transfer bands were assigned. Good agreement between the calculated and experimental values for the vibrational and UV-Vis spectra was obtained.

  19. Model-independent measurement of the charge density distribution along an Fe atom probe needle using off-axis electron holography without mean inner potential effects

    Energy Technology Data Exchange (ETDEWEB)

    Migunov, V., E-mail: v.migunov@fz-juelich.de; Dunin-Borkowski, R. E. [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons (ER-C) and Peter Grünberg Institute (PGI), Forschungszentrum Jülich, D-52425 Jülich (Germany); London, A. [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Farle, M. [Fakultät für Physik and Center of Nanointegration (CeNIDE), Universität Duisburg-Essen, D-47048 Duisburg (Germany)

    2015-04-07

    The one-dimensional charge density distribution along an electrically biased Fe atom probe needle is measured using a model-independent approach based on off-axis electron holography in the transmission electron microscope. Both the mean inner potential and the magnetic contribution to the phase shift are subtracted by taking differences between electron-optical phase images recorded with different voltages applied to the needle. The measured one-dimensional charge density distribution along the needle is compared with a similar result obtained using model-based fitting of the phase shift surrounding the needle. On the assumption of cylindrical symmetry, it is then used to infer the three-dimensional electric field and electrostatic potential around the needle with ∼10 nm spatial resolution, without needing to consider either the influence of the perturbed reference wave or the extension of the projected potential outside the field of view of the electron hologram. The present study illustrates how a model-independent approach can be used to measure local variations in charge density in a material using electron holography in the presence of additional contributions to the phase, such as those arising from changes in mean inner potential and specimen thickness.

  20. Guest Editor’s Notes on the “Atoms” Special Issue on “Perspectives of Atomic Physics with Trapped Highly Charged Ions”

    Directory of Open Access Journals (Sweden)

    Elmar Träbert

    2016-02-01

    Full Text Available The study of highly charged ions (HCI was pursued first at Uppsala (Sweden, by Edlén and Tyrén in the 1930s. Their work led to the recognition that the solar corona is populated by such ions, an insight which forced massive paradigm changes in solar physics. Plasmas aiming at controlled fusion in the laboratory, laser-produced plasmas, foil-excited swift ion beams, and electron beam ion traps have all pushed the envelope in the production of HCI. However, while there are competitive aspects in the race for higher ion charge states, the real interest lies in the very many physics topics that can be studied in these ions. Out of this rich field, the Special Issue concentrates on atomic physics studies that investigate highly charged ions produced, maintained, and/or manipulated in ion traps. There have been excellent achievements in the field in the past, and including fairly recent work, they have been described by their authors at conferences and in the appropriate journals. The present article attempts an overview over current lines of development, some of which are expanded upon in this Special Issue.

  1. The data submitted by the United Kingdom to the United Nations Scientific Committee on the Effects of Atomic Radiation for the 1977 report to the General Assembly

    CERN Document Server

    Taylor, F E; Webb, G A M

    1976-01-01

    The United Nations Scientific Committee on the Effects of Atomic Radiation (UNSCEAR) was established by the General Assembly in 1955 to report on the exposure of man to ionising radiation. In the subsequent twenty years the Committee has covered most aspects of the subject with repeated reviews of the levels of exposure from fallout due to weapons testing. The Committee is currently preparing a further report on doses from all sources and an evaluation of their biological effects. This is expected to be published in 1977. To aid it in compiling this report the Committee requested Member States of the UN to submit national data on a wide range of sources of exposure. The Board was asked by the Foreign and Commonwealth Office to collate the information requested from the United Kingdom. Data were available in the scientific literature on some topics, such as medical irradiation and environmental radioactivity. On some other topics, particularly occupational exposure, data have been collected but seldom publishe...

  2. Quantum crystallographic charge density of urea

    Directory of Open Access Journals (Sweden)

    Michael E. Wall

    2016-07-01

    Full Text Available Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.

  3. Quantum crystallographic charge density of urea.

    Science.gov (United States)

    Wall, Michael E

    2016-07-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.

  4. Quantum crystallographic charge density of urea

    Science.gov (United States)

    Wall, Michael E.

    2016-01-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement. PMID:27437111

  5. Merit of ground-state electronegativities; a reply to ''Comments on 'Introduction to the chemistry of fractionally charged atoms: Electronegativity' ''

    Energy Technology Data Exchange (ETDEWEB)

    Lackner, K.S.; Zweig, G.

    1987-09-01

    The arguments presented in the Comment by Liebman and Huheey are shown to be incorrect. The operational equivalence of Mulliken ground-state electronegativities and Pauling electronegativities is demonstrated for neutral atoms. It is shown that ground-state electronegativities and valence-state electronegativities for both neutral atoms and ions are also operationally equivalent. A single electronegativity scale based on Mulliken ground-state electronegativities may therefore be used for neutral atoms, ions, and fractionally charged atoms, as originally implied in the paper by Lackner and Zweig.

  6. Controlled Assembly of Heterobinuclear Sites on Mesoporous Silica: Visible Light Charge-Transfer Units with Selectable Redox Properties

    Energy Technology Data Exchange (ETDEWEB)

    Frei, Heinz; Han, Hongxian; Frei, Heinz

    2008-06-04

    Mild synthetic methods are demonstrated for the selective assembly of oxo-bridged heterobinuclear units of the type TiOCrIII, TiOCoII, and TiOCeIII on mesoporous silica support MCM-41. One method takes advantage of the higher acidity and, hence, higher reactivity of titanol compared to silanol OH groups towards CeIII or CoII precursor. The procedure avoids the customary use of strong base. The controlled assembly of the TiOCr system exploits the selective redox reactivity of one metal towards another (TiIII precursor reacting with anchored CrVI centers). The observed selectivity for linking a metal precursor to an already anchored partner versus formation of isolated centers ranges from a factor of six (TiOCe) to complete (TiOCr, TiOCo). Evidence for oxo bridges and determination of the coordination environment of each metal centers is based on K-edge EXAFS (TiOCr), L-edge absorption spectroscopy (Ce), and XANES measurements (Co, Cr). EPR, optical, FT-Raman and FT-IR spectroscopy furnish additional details on oxidation state and coordination environment of donor and acceptor metal centers. In the case of TiOCr, the integrity of the anchored group upon calcination (350 oC) and cycling of the Cr oxidation state is demonstrated. The binuclear units possess metal-to-metal charge-transfer transitions that absorb deep in the visible region. The flexible synthetic method for assembling the units opens up the use of visible light charge transfer pumps featuring donor or acceptor metals with selectable redox potential.

  7. Polymer micelles with hydrophobic core and ionic amphiphilic corona. 1. Statistical distribution of charged and nonpolar units in corona.

    Science.gov (United States)

    Lysenko, Evgeny A; Kulebyakina, Alevtina I; Chelushkin, Pavel S; Rumyantsev, Artem M; Kramarenko, Elena Yu; Zezin, Alexander B

    2012-12-11

    Polymer micelles with hydrophobic polystyrene (PS) core and ionic amphiphilic corona from charged N-ethyl-4-vinylpyridinium bromide (EVP) and uncharged 4-vinylpyridine (4VP) units spontaneously self-assembled from PS-block-poly(4VP-stat-EVP) macromolecules in mixed dimethylformamide/methanol/water solvent. The fraction of statistically distributed EVP units in corona-forming block is β = [EVP]/([EVP]+[4VP]) = 0.3-1. Micelles were transferred into water via dialysis technique, and pH was adjusted to 9, where 4VP is insoluble. Structural characteristics of micelles were investigated both experimentally and theoretically as a function of corona composition β. Methods of dynamic and static light scattering, electrophoretic mobility measurements, sedimentation velocity, transmission electron microscopy, and UV spectrophotometry were applied. All micelles possessed spherical morphology. The aggregation number, structure, and electrophoretic mobility of micelles changed in a jumplike manner near β ~ 0.6-0.75. Below and above this region, micelle characteristics were constant or insignificantly changed upon β. Theoretical dependencies for micelle aggregation number, corona dimensions, and fraction of small counterions outside corona versus β were derived via minimization the micelle free energy, taking into account surface, volume, electrostatic, and elastic contributions of chain units and translational entropy of mobile counterions. Theoretical estimations also point onto a sharp structural transition at a certain corona composition. The abrupt reorganization of micelle structure at β ~ 0.6-0.75 entails dramatic changes in micelle dispersion stability in the presence of NaCl or in the presence of oppositely charged polymeric (sodium polymethacrylate) or amphiphilic (sodium dodecyl sulfate) complexing agents.

  8. Electron Capture in Collisions of Slow Highly Charged Ions with an Atom and a Molecule: Processes and Fragmentation Dynamics

    Directory of Open Access Journals (Sweden)

    Xavier Husson

    2002-03-01

    Full Text Available Abstract : Processes involved in slow collisions between highly charged ions (HCI and neutral targets are presented. First, the mechanisms responsible for double electron capture are discussed. We show that, while the electron-nucleus interaction is expected to be dominant at projectile velocities of about 0.5 a.u., the electron-electron interaction plays a decisive role during the collision and gains importance when the projectile velocity decreases. This interaction has also to be invoked in the capture of core electrons by HCI. Finally, the molecular fragmentation of H2 following the impact of HCI is studied.

  9. Unusually Slow Electron Cooling to Charge-Transfer State in Gradient CdTeSe Alloy Nanocrystals Mediated through Mn Atom.

    Science.gov (United States)

    Debnath, Tushar; Maiti, Sourav; Ghosh, Hirendra N

    2016-04-07

    We have synthesized Mn-doped CdTeSe gradient alloy nanocrystals (NCs) by a colloidal synthetic method, and charge carrier dynamics have been revealed through ultrafast transient absorption (TA) spectroscopy. Due to the reactivity difference between Te and Se, a CdTe-rich core and CdSe-rich shell have been formed in the CdTeSe alloy with the formation of a gradient type II core-shell structure. Electron paramagnetic resonance studies suggest Mn atoms are located in the surface of the alloy NCs. Steady-state optical absorption and emission studies suggest formation of a charge-transfer (CT) state in which electrons are localized in a CdSe-rich shell and holes are localized in a CdTe-rich core which appears in the red region of the spectra. Electron transfer in the CT state is found to take place in the Marcus inverted region. To understand charge-transfer dynamics in the CdTeSe alloy NCs and to determine the effect of Mn doping on the alloy, ultrafast transient absorption studies have been carried out. In the case of the undoped alloy, formation of the CT state is found to take place through electron relaxation to the conduction band of the CT state with a time of 600 fs and through hole relaxation (from the CdSe-rich state to the CdTe-rich state) to the valence band of the CT state with a time scale of 1 ps. However, electron relaxation in the presence of Mn dopants takes place initially via an electron transfer to the Mn 3d state (d(5)) followed by transfer from the Mn 3d state (d(6)) to the CT state, which has been found to take place with a >700 ps time scale in addition to the hole relaxation time of 2 ps. Charge recombination time of the CT state is found to be extremely slow in the Mn-doped CdTeSe alloy NCs as compared to the undoped one, where the Mn atom acts as an electron storage center.

  10. Development of hydraulic power unit and accumulator charging circuit for electricity generation, storage and distribution

    Institute of Scientific and Technical Information of China (English)

    C.N.Okoye; JIANG Ji-hai; LIU Hai-chang

    2008-01-01

    It is the purpose of the present paper to convert hydraulic energy to electric energy and saves both the pressure and electrical energy for re - use during the next system upstroke using two secondary units coupled to induction motor to drive cylinder loads. During upstroke operation, the variable pump/motor (P/M) driven by both electric motor and the second (P/M) works as hydraulic pump and output flow to the cylinders which drive the load. During load deceleration, the cylinders work as pump while the operation of the two secondary units are reversed, the variable (P/M) works as a motor generating a torque with the electric motor to drive the other(P/M) which transforms mechanical energy to hydraulic energy that is saved in the accumulator. When the en-ergy storage capacity of the accumulator is attained as the operation continues, energy storage to the accumulator is thermostatically stopped while the induction motor begins to work as a generator and generates electricity that is stored in the power distribution unit. Simulations were performed using a limited PT2 Block, I.e. 2nd-ordertransfer function with limitation of slope and signal output to determine suitable velocity of the cylinder which will match high performance and system stability. A mathematical model suited to the simulation of the hydrau-lic accumulator both in an open-or close-loop system is presented. The quest for improvement of lower energy capacity storage, saving and re-utilization of the conventional accumulator resulting in the short cycle time usage of hydraulic accumulators both in domestic and industrial purposes necessitates this research. The outcome of the research appears to be very efficient for generating fluctuation free electricity, power quality and reliability, energy saving/reutilization and system noise reduction.

  11. Visible Light Absorption of Binuclear TiOCoII Charge-Transfer UnitAssembled in Mesoporous Silica

    Energy Technology Data Exchange (ETDEWEB)

    Han, Hongxian; Frei, Heinz

    2007-01-30

    Grafting of CoII(NCCH3)2Cl2 onto mesoporous Ti-MCM-41 silicain acetonitrile solution affords binuclear Ti-O-CoII sites on the poresurface under complete replacement of the precursor ligands byinteractions with anchored Ti centers and the silica surface. The CoIIligand field spectrum signals that the Co centers are anchored on thepore surface in tetrahedral coordination. FT-infrared action spectroscopyusing ammonia gas adsorption reveals Co-O-Si bond modes at 831 and 762cm-1. No Co oxide clusters are observed in the as-synthesized material.The bimetallic moieties feature an absorption extending from the UV intothe visible to about 600 nm which is attributed to the TiIV-O-CoII?3TiIII-O-CoIII metal-to-metal charge-transfer (MMCT) transition. Thechromophore is absent in MCM-41 containing Ti and Co centers isolatedfrom each other; this material was synthesized by grafting CoII onto aTi-MCM-41 sample with the Ti centers protected by a cyclopentadienylligand. The result indicates that the appearance of the charge-transferabsorption requires that the metal centers are linked by an oxo bridge,which is additionally supported by XANES spectroscopy. The MMCTchromophore of Ti-O-CoII units has sufficient oxidation power to serve asvisible light electron pump for driving multi-electron transfer catalystsof demanding uphill reactions such as water oxidation.

  12. Predicting hydrophobic solvation by molecular simulation: 2. New united-atom model for alkanes, alkenes, and alkynes.

    Science.gov (United States)

    Jorge, Miguel

    2017-03-05

    Existing united-atom models for non-polar hydrocarbons lead to systematic deviations in predicted solvation free energies in hydrophobic solvents. In this article, an improved set of parameters is proposed for alkane molecules that corrects this systematic deviation and accurately predicts solvation free energies in hydrophobic media, while simultaneously providing a very good description of pure liquid densities. The model is then extended to alkenes and alkynes, again yielding very accurate predictions of solvation free energies and densities for these classes of compounds. For alkynes in particular, this work represents the first attempt at a systematic parameterization using the united-atom approach. Averaging over all 95 solute/solvent pairs tested, the mean signed deviation from experimental data is very close to zero, indicating no systematic error in the predictions. The fact that predictions are robust even for relatively large molecules suggests that the new model may be applicable to solvation of non-polar macromolecules without accumulation of errors. The root mean squared deviation of the simulations is only 0.6 kJ/mol, which is lower than the estimated uncertainty in the experimental measurements. This excellent performance constitutes a solid basis on which a more general model can be parameterized to describe solvation in both polar and non-polar environments. © 2016 Wiley Periodicals, Inc.

  13. Effects of weakly coupled and dense quantum plasmas environments on charge exchange and ionization processes in Na+ + Rb(5s) atom collisions

    Science.gov (United States)

    Pandey, Mukesh Kumar; Lin, Yen-Chang; Ho, Yew Kam

    2017-02-01

    The effects of weakly coupled or classical and dense quantum plasmas environment on charge exchange and ionization processes in Na+ + Rb(5s) atom collision at keV energy range have been investigated using classical trajectory Monte Carlo (CTMC) method. The interaction of three charged particles are described by the Debye-Hückel screen potential for weakly coupled plasma, whereas exponential cosine-screened Coulomb potential have been used for dense quantum plasma environment and the effects of both conditions on the cross sections are compared. It is found that screening effects on cross sections in high Debye length condition is quite small in both plasma environments. However, enhanced screening effects on cross sections are observed in dense quantum plasmas for low Debye length condition, which becomes more effective while decreasing the Debye length. Also, we have found that our calculated results for plasma-free case are comparable with the available theoretical results. These results are analyzed in light of available theoretical data with the choice of model potentials.

  14. Dosage de l'arsenic dans les charges de reformage catalytique par absorption atomique sans flamme Titration of Arsenic by Flameless Atomic Absorption in Catalytic Reforming Feedstocks

    Directory of Open Access Journals (Sweden)

    La Villa F.

    2006-11-01

    Full Text Available Nous décrivons une méthode de dosage de l'arsenic dans les charges de reformage catalytique par absorption atomique sans flamme. Après traitement de l'échantillon par une solution d'iode dans le toluène, l'arsenic est extrait par de l'acide nitrique dilué. L'addition de nitrate de magnésium a pour but de rendre l'arsenic extrait moins volatil. La méthode décrite permet d'atteindre une limite de détection de un microgramme par litre. Elle peut être appliquée à d'autres types de naphtas que les charges de reformage catalytique. This article describes a method for titrating arsenic in catalytic reforming feedstocks by flameless atomic absorption. After the sample has been treated by an iodine solution in toluene, the arsenic is extracted by diluted nitric acid. Magnesium nitrate is added sa as ta make the extracted arsenic less volatile. This method is capable of attaining a detection limit of one microgrom per liter. It con be applied to types of naphthos other than catalytic reforming feedstocks.

  15. 76 FR 48184 - Exelon Nuclear, Peach Bottom Atomic Power Station, Unit 1; Exemption From Certain Security...

    Science.gov (United States)

    2011-08-08

    ... a permanently shut down nuclear reactor facility. PBAPS Unit 1 was a high-temperature, gas-cooled... nuclear power reactors against radiological sabotage,'' paragraph (b)(1) states, ``The licensee shall... its objective to provide high assurance that activities involving special nuclear material are...

  16. Excitation of atoms and molecules in collisions with highly charged ions. Progress report, January 1, 1990--December 1, 1992

    Energy Technology Data Exchange (ETDEWEB)

    Watson, R.L.

    1993-01-01

    A study of the double ionization of He by high-energy N{sup 7+} ions was extended up in energy to 40 MeV/amu. Coincidence time-of-flight studies of multicharged N{sub 2}, O{sub 2}, and CO molecular ions produced in collisions with 97-MeV Ar{sup 14+} ions were completed. Analysis of the total kinetic energy distributions and comparison with the available data for CO{sup 2+} and CO{sup 3+} from synchrotron radiation experiments led to the conclusion that ionization by Ar-ion impact populates states having considerably higher excitation energies than those accessed by photoionization. The dissociation fractions for CO{sup 1+} and CO{sup 2+} molecular ions, and the branching ratios for the most prominent charge division channels of CO{sup 2+} through CO{sup 7+} were determined from time-of-flight singles and coincidence data. An experiment designed to investigate the orientation dependence of dissociative multielectron ionization of molecules by heavy ion impact was completed. Measurements of the cross sections for K-shell ionization of intermediate-Z elements by 30-MeV/amu H, N, Ne, and Ar ions were completed. The cross sections were determined for solid targets of Z = 13, 22, 26, 29, 32, 40, 42, 46, and 50 by recording the spectra of K x rays with a Si(Li) spectrometer.

  17. Excitation of atoms and molecules in collisions with highly charged ions. [Cyclotron Inst. , Texas A M Univ. , College Station, Texas

    Energy Technology Data Exchange (ETDEWEB)

    Watson, R.L.

    1993-01-01

    A study of the double ionization of He by high-energy N[sup 7+] ions was extended up in energy to 40 MeV/amu. Coincidence time-of-flight studies of multicharged N[sub 2], O[sub 2], and CO molecular ions produced in collisions with 97-MeV Ar[sup 14+] ions were completed. Analysis of the total kinetic energy distributions and comparison with the available data for CO[sup 2+] and CO[sup 3+] from synchrotron radiation experiments led to the conclusion that ionization by Ar-ion impact populates states having considerably higher excitation energies than those accessed by photoionization. The dissociation fractions for CO[sup 1+] and CO[sup 2+] molecular ions, and the branching ratios for the most prominent charge division channels of CO[sup 2+] through CO[sup 7+] were determined from time-of-flight singles and coincidence data. An experiment designed to investigate the orientation dependence of dissociative multielectron ionization of molecules by heavy ion impact was completed. Measurements of the cross sections for K-shell ionization of intermediate-Z elements by 30-MeV/amu H, N, Ne, and Ar ions were completed. The cross sections were determined for solid targets of Z = 13, 22, 26, 29, 32, 40, 42, 46, and 50 by recording the spectra of K x rays with a Si(Li) spectrometer.

  18. Space charged region in GaN and InN nanocolumns investigated by atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Cimalla, V.; Ambacher, O. [Institute of Micro- and Nanotechnologies, Technische Universitaet Ilmenau, P.O. Box 100565, 98684 Ilmenau (Germany); Machleidt, T.; Franke, K.H. [Department of Computer Graphics Program, Technische Universitaet Ilmenau, P.O. Box 100565, 98684 Ilmenau (Germany); Ristic, J.; Grandal, J.; Sanchez-Garcia, M.A.; Calleja, E. [ISOM-Dept. Ingenieria Electronica, ETSI Telecomunicacion, Universidad Politecnica, 28040 Madrid (Spain); Niebelschuetz, M.

    2008-07-01

    High quality InN and GaN nanocolumns of different length and diameter grown by molecular beam epitaxy (MBE) were electrically characterized directly and non-destructively by Atomic Force Microscopy (AFM) as a function of the column diameter. The 'exact' column diameter was determined from AFM images by Blind Tip Estimation (BTE) and subsequent image reconstruction in order to avoid artefacts due to the finite AFM tip radius. In GaN, the conductivity rises up to a 'critical' diameter due to a depletion region at the surface of the nanocolumns and remains constant above. In contrast, the electron accumulation at the surface causes decreasing conductivity in InN nanocolumns with increasing diameter. Thus, the nanocolumn surface acts as the preferential conduction path. These facts prove that there is electron accumulation in as-grown non-polar InN surfaces, according to calculations of the Fermi level pinning in InN. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  19. United Nations scientific committee on the effects of atomic radiation 2000 report

    Energy Technology Data Exchange (ETDEWEB)

    Asano, Tomohiro [Japan Nuclear Cycle Development Inst., Tokai, Ibaraki (Japan); Sato, Koki; Onodera, Jun-ichi

    2001-06-01

    This article concerns the concept and discussion of the report in the title which was presented to General Assembly of UN in October, 2000. The report consists from the text and 10 subjects of Scientific Annex (Volume I: Sources and Volume II: Effects). The Annex involves A: Method to evaluate dose, B: Exposure from natural radiation, C: Public exposure due to artificial radiation sources, D: Exposure due to medical sources, E: Occupational dose, F: DNA repair and mutation, G: Biological effects due to low dose exposure, H: Complicated effects due to radiation and other factors, I: Epidemiological evaluation of radiation-carcinogenesis, and J: Exposure and effects in Chernobyl accident. Among these, described are followings: B; annual mean effective dose of 2.4 mSv, C; experiments and manufacturing of nuclear weapons, atomic power plant and others involving JCO criticality accident (September, 1999 in Japan), D; diagnostic and therapeutic exposures, E; population dose of 11,700 man-Sv, F: main concern on p53 gene, G; relation with cancer, H; relation with asbest, smoking, arsenic and others, I; concern on Hiroshima and Nagasaki survivors, Chernobyl accident, in-house Rn and in utero exposure, and J; release of radionuclides, exposure dose and health effects. In future, sources and effects will be examined dependently on each other. (K.H.)

  20. Medical exposure assessment: the global approach of the United Nations Scientific Committee on the Effects of Atomic Radiation.

    Science.gov (United States)

    Shannoun, F

    2015-07-01

    The United Nations Scientific Committee on the Effects of Atomic Radiation (UNSCEAR) was established in 1955 to systematically collect, evaluate, publish and share data on the global levels and effects of ionizing radiation from natural and artificial sources. Regular surveys have been conducted to determinate the frequencies of medical radiological procedure, the number of equipment and staffing and the level of global exposure using the health care level (HCL) extrapolation model. UNSCEAR surveys revealed a range of issues relating to participation, survey process, data quality and analysis. Thus, UNSCEAR developed an improvement strategy to address the existing deficiencies in data quality and collection. The major element of this strategy is the introduction of an on-line platform to facilitate the data collection and archiving process. It is anticipated that the number of countries participating in UNSCEAR's surveys will increase in the future, particularly from HCL II-IV countries.

  1. The changing nature of ICU charge nurses' decision making: from supervision of care delivery to unit resource management.

    Science.gov (United States)

    Miller, Anne; Buerhaus, Peter I

    2013-01-01

    Recent findings that variations in nursing workload may affect inpatient outcomes now highlight nurse workload management and the need for an updated analysis of the role of the charge nurse (CN). Observational data for eight CNs, each at one of eight ICUs in a not-for-profit Level 1 Trauma Center, coded to capture interprofessional interactions, decision making, team coordination phases, and support tools. A researcher shadowed each participant for 12 hours. Each shift began and ended with a face-to-face handoff that included summaries of each patient's condition; the current bed census; anticipated admissions, discharges, and transfers; and the number of nurses available to work the current and coming two shifts. The researcher, using a notebook, recorded the substantive content of all work conversations initiated by or directed to the CN from physicians, staff nurses, allied health workers, other employees, and patients/families. The tools used to support conversations were collected as blank forms or computer screen prints and annotated to describe how they were used, when, and for what purpose. Statistically significant three-way interactions suggest that CNs' conversations with colleagues depend on the team coordination phase and the decision-making level, and that the support tools that CNs use when talking to colleagues depend on the decision-making level and the team coordination phase. The role of ICU CNs appears to be continuing to evolve, now encompassing unit resource management in addition to supervising care delivery. Effective support tools, together with education that would enhance communication and resource management skills, will be essential to CNs' ability to support unit resilience and adaptability in an increasingly complex environment.

  2. United States of America activities relative to the International Atomic Energy Agency (IAEA) initiative: Records management for deep geologic repositories

    Energy Technology Data Exchange (ETDEWEB)

    Warner, P.J.

    1997-03-01

    The International Atomic Energy Agency (IAEA) has conducted consultant and advisory meetings to prepare a Technical Document which is intended to provide guidance to all IAEA Member States (otherwise known as countries) that are currently planning, designing, constructing or operating a deep or near surface geological repository for the storage and protection of vitrified high-level radioactive waste, spent fuel waste and TRU-waste (transuranic). Eleven countries of the international community are presently in various stages of siting, designing, or constructing deep geologic repositories. Member States of the IAEA have determined that the principle safety of such completed and operation sites must not rely solely on long term institutional arrangements for the retention of information. It is believed that repository siting, design, operation and postoperation information should be gathered, managed and retained in a manner that will provide information to future societies over a very long period of time. The radionuclide life is 10,000 years thus the retention of information must outlive current societies, languages, and be continually migrated to new technology to assure retrieval. This presentation will provide an overview of the status of consideration and implementation of these issues within the United States efforts relative to deep geologic repository projects.

  3. Wide-range length metrology by dual-imaging-unit atomic force microscope based on porous alumina.

    Science.gov (United States)

    Zhang, Dongxian; Zhang, Haijun; Lin, Xiaofeng

    2004-06-15

    A new dual-imaging-unit atomic force microscope (DIU-AFM) was developed for wide-range length metrology. In the DIU-AFM, two AFM units were combined, one as a reference unit, and the other a test one. Their probes with Z piezo elements and tips were horizontally set in parallel at the same height to reduce errors due to geometric asymmetry. An XY scanner was attached to an XY block that was able to move in the X direction with a step of about 500 nm. A standard porous alumina film was employed as the reference sample. Both reference sample and test sample were installed at the center of the XY scanner on the same surface and were simultaneously imaged. The two images had the same lateral size, and thus the length of the test sample image could be accurately measured by counting the number of periodic features of the reference one. The XY block together with the XY scanner were next moved in the X direction for about 1.5 microm and a second pair of reference and test images were obtained by activating the scanner. In this way, a series of pairs of images were acquired and could be spliced into two wide-range reference and test images, respectively. Again, the two spliced images were of the same size and the length of test image was measured based on the reference one. This article presents a discussion about the structure and control of the DIU-AFM system. Some experiments were carried out on the system to demonstrate the method of length calculation and measurement. Experiments show a satisfactory result of wide-range length metrology based on the hexagonal features of the porous alumina with a periodic length of several tens of nanometers. Using this method the DIU-AFM is capable of realizing nanometer-order accuracy length metrology when covering a wide range from micron to several hundreds of microns, or even up to millimeter order.

  4. Silicon Nanowire/Polymer Hybrid Solar Cell-Supercapacitor: A Self-Charging Power Unit with a Total Efficiency of 10.5.

    Science.gov (United States)

    Liu, Ruiyuan; Wang, Jie; Sun, Teng; Wang, Mingjun; Wu, Changsheng; Zou, Haiyang; Song, Tao; Zhang, Xiaohong; Lee, Shuit-Tong; Wang, Zhong Lin; Sun, Baoquan

    2017-07-12

    An integrated self-charging power unit, combining a hybrid silicon nanowire/polymer heterojunction solar cell with a polypyrrole-based supercapacitor, has been demonstrated to simultaneously harvest solar energy and store it. By efficiency enhancement of the hybrid nanowire solar cells and a dual-functional titanium film serving as conjunct electrode of the solar cell and supercapacitor, the integrated system is able to yield a total photoelectric conversion to storage efficiency of 10.5%, which is the record value in all the integrated solar energy conversion and storage system. This system may not only serve as a buffer that diminishes the solar power fluctuations from light intensity, but also pave its way toward cost-effective high efficiency self-charging power unit. Finally, an integrated device based on ultrathin Si substrate is demonstrated to expand its feasibility and potential application in flexible energy conversion and storage devices.

  5. Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2,6-dichlorobenzonitrile.

    Science.gov (United States)

    Agarwal, Parag; Bee, Saba; Gupta, Archana; Tandon, Poonam; Rastogi, V K; Mishra, Soni; Rawat, Poonam

    2014-01-01

    FT-IR (4000-400 cm(-1)) and FT-Raman (4000-200 cm(-1)) spectral measurements on solid 2,6-dichlorobenzonitrile (2,6-DCBN) have been done. The molecular geometry, harmonic vibrational frequencies and bonding features in the ground state have been calculated by density functional theory at the B3LYP/6-311++G (d,p) level. A comparison between the calculated and the experimental results covering the molecular structure has been made. The assignments of the fundamental vibrational modes have been done on the basis of the potential energy distribution (PED). To investigate the influence of intermolecular hydrogen bonding on the geometry, the charge distribution and the vibrational spectrum of 2,6-DCBN; calculations have been done for the monomer as well as the tetramer. The intermolecular interaction energies corrected for basis set superposition error (BSSE) have been calculated using counterpoise method. Based on these results, the correlations between the vibrational modes and the structure of the tetramer have been discussed. Molecular electrostatic potential (MEP) contour map has been plotted in order to predict how different geometries could interact. The Natural Bond Orbital (NBO) analysis has been done for the chemical interpretation of hyperconjugative interactions and electron density transfer between occupied (bonding or lone pair) orbitals to unoccupied (antibonding or Rydberg) orbitals. UV spectrum was measured in methanol solution. The energies and oscillator strengths were calculated by Time Dependent Density Functional Theory (TD-DFT) and matched to the experimental findings. TD-DFT method has also been used for theoretically studying the hydrogen bonding dynamics by monitoring the spectral shifts of some characteristic vibrational modes involved in the formation of hydrogen bonds in the ground and the first excited state. The (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge independent atomic orbital

  6. Ionization and excitation of lithium atoms by fast charged particle impact: identification of mechanisms for double K-shell vacancy production as a function of the projectile charge and velocity; Ionisation et excitation de l'atome de lithium par impact de particules chargees rapides: Identification des mecanismes de creation de deux lacunes en couche K du lithium en fonction de la charge et de la vitesse du projectile

    Energy Technology Data Exchange (ETDEWEB)

    Rangama, J

    2002-11-01

    Ionization and excitation of lithium atoms by fast charged particle impact: identification of mechanisms for double K-shell vacancy production as a function of projectile charge and velocity. Auger electron spectroscopy is used for an experimental investigation of ionization and excitation of lithium atoms by ions (Kr34{sup +} and Ar18{sup +}) and electrons at high impact velocities (from 6 to 60 a.u.). In particular, relative contributions of the mechanisms responsible for lithium K-shell ionization-excitation are determined for various projectile charges Zp and velocities vp. A large range of perturbation parameters |Zp|/vp is explored (|Zp|/vp = 0,05 - 0,7 a.u.). From single K-shell excitation results, it appears that the projectile-electron interaction gives mainly rise to a dipole-like transition 1s -> np Concerning K-shell ionization-excitation, the separation of the TS2 (two independent projectile-electron interactions) and TS1 (one projectile-electron interaction) mechanisms responsible for the formation of the 2snp 1,3P and 2sns 1,3S lithium states is performed. In TS1 process, the projectile-electron interaction can be followed by an electron-electron interaction (dielectronic process) or by an internal rearrangement of the residual target after a sudden potential change (shake process). From Born theory, ab initio calculations are performed. The good agreement between theoretical and experimental results confirms the mechanism identification. For the production of P states, TS1 is found to be strongly dominant for small |Zp|/vp values and TS2 is found to be most important for large |Zp|/vp values. Since P states cannot be formed significantly via a shake process, the TS1 and TS2 separation provides a direct signature of the dielectronic process. On the other hand, the TS1 process is shown to be the unique process for producing the S states. At the moment, only the shake aspect of the TS1 process can explain the fact that the 2s3s configuration is

  7. Electric vehicle battery charging controller

    DEFF Research Database (Denmark)

    2016-01-01

    to a battery management system in the electric vehicle to charge a battery therein, a first communication unit for receiving a charging message via a communication network, and a control unit for controlling a charging current provided from the charge source to the electric vehicle, the controlling at least...

  8. 75 FR 23563 - Delegation of Certain Functions Under Section 104(g) of the United States-India Peaceful Atomic...

    Science.gov (United States)

    2010-05-04

    ...;#0; ] Memorandum of April 27, 2010 Delegation of Certain Functions Under Section 104(g) of the United... of the United States, including section 301 of title 3, United States Code, I hereby delegate to you the functions and authority conferred upon the President by section 104(g) of the United...

  9. 78 FR 63506 - Exelon Generation Company, LLC; Peach Bottom Atomic Power Station, Units 2 and 3; Proposed...

    Science.gov (United States)

    2013-10-24

    .... Units 2 and 3 at PBAPS have a common once-through heat dissipation system that draws water from and..., and as a source of public water. Units 2 and 3 use six circulating water pumps (three per unit), each... canal. Three adjustable discharge gates at the end of the discharge canal control the flow to Conowingo...

  10. From the artificial atom to the Kondo-Anderson model: Orientation-dependent magnetophotoluminescence of charged excitons in InAs quantum dots

    OpenAIRE

    Van Hattem, B.; Corfdir, P.; Brereton, P.; Pearce, P; Graham, A. M.; Stanley, M.J.; Hugues, M.; Hopkinson, M.; Phillips, R. T.

    2013-01-01

    We present a magnetophotoluminescence study on neutral and charged excitons confined to InAs/GaAs quantum dots. Our investigation relies on a confocal microscope that allows arbitrary tuning of the angle between the applied magnetic field and the sample growth axis. First, from experiments on neutral excitons and trions, we extract the in-plane and on-axis components of the Land? tensor for electrons and holes in the s shell. Then, based on the doubly negatively charged exciton magnetophotolu...

  11. Solute and solvent dynamics in confined equal-sized aqueous environments of charged and neutral reverse micelles: a combined dynamic fluorescence and all-atom molecular dynamics simulation study.

    Science.gov (United States)

    Guchhait, Biswajit; Biswas, Ranjit; Ghorai, Pradip K

    2013-03-28

    Here a combined dynamic fluorescence and all-atom molecular dynamics simulation study of aqueous pool-size dependent solvation energy and rotational relaxations of a neutral dipolar solute, C153, trapped in AOT (charged) and IGPAL (neutral) reverse micelles (RMs) at 298 K, is described. RMs in simulations have been represented by a reduced model where SPC/E water molecules interact with a trapped C153 that possesses realistic charge distributions for both ground and excited states. In large aqueous pools, measured average solvation and rotation rates are smaller for the neutral RMs than those in charged ones. Interestingly, while the measured average solvation and rotation rates increase with pool size for the charged RMs, the average rotation rates for the neutral RMs exhibit a reverse dependence. Simulations have qualitatively reproduced this experimental trend and suggested interfacial location for the solute for all cases. The origin for the subnanosecond Stokes shift dynamics has been investigated and solute-interface interaction contribution quantified. Simulated layer-wise translational and rotational diffusions of water molecules re-examine the validity of the core-shell model and provide a resolution to a debate regarding the origin of the subnanosecond solvation component in dynamic Stokes shift measurements with aqueous RMs but not detected in ultrafast IR measurements.

  12. Collisions of trapped ions with ultracold atoms in the [YbRb]$^+$ system

    CERN Document Server

    Lamb, H D L; Goold, J; Wells, N; Lane, I

    2011-01-01

    We investigate the ultracold elastic scattering for the quasi-molecular ion of ytterbium and rubidium system, based on {\\it ab initio} calculations, including both asymptotic ionic channels. This structure has an important role in the design of hybrid ion-atom traps and quantum control of charge transfer processes. The dissociation energies and molecular constants for the lowest electronic states were calculated along with the long-range dispersion forces in order to estimate the scattering lengths. The separated-atom ionization potentials and atomic polarizability of the ytterbium atom ($\\alpha_d=128.5$ atomic units) are in good agreement with experiment and previous calculations. Using phase shift analysis and the semiclassical approximation, for the Rb$^+$ channel the scattering length is $a_s \\approx +2815\\ a_{0}$. With the Yb$^+$ ion colliding with the Rb atom we have the complications of singlet/triplet and the presence of nearly-degenerate charge transfer states introducing uncertainty. For the triplet...

  13. Predictions of nuclear charge radii

    Science.gov (United States)

    Bao, M.; Lu, Y.; Zhao, Y. M.; Arima, A.

    2016-12-01

    The nuclear charge radius is a fundamental property of an atomic nucleus. In this article we study the predictive power of empirical relations for experimental nuclear charge radii of neighboring nuclei and predict the unknown charge radii of 1085 nuclei based on the experimental CR2013 database within an uncertainty of 0.03 fm.

  14. Spatially separated charge densities of electrons and holes in organic-inorganic halide perovskites

    Energy Technology Data Exchange (ETDEWEB)

    Li, Dan; Liang, Chunjun, E-mail: chjliang@bjtu.edu.cn, E-mail: zhqhe@bjtu.edu.cn; Zhang, Huimin; You, Fangtian; He, Zhiqun, E-mail: chjliang@bjtu.edu.cn, E-mail: zhqhe@bjtu.edu.cn [Key Laboratory of Luminescence and Optical Information, Ministry of Education, School of Science, Beijing Jiaotong University, Beijing 100044 (China); Zhang, Chunxiu [Information Recording Materials Lab, Beijing Institute of Graphic Communication, Beijing 102600 (China)

    2015-02-21

    Solution-processable methylammonium lead trihalide perovskites exhibit remarkable high-absorption and low-loss properties for solar energy conversion. Calculation from density functional theory indicates the presence of non-equivalent halogen atoms in the unit cell because of the specific orientation of the organic cation. Considering the 〈100〉 orientation as an example, I{sub 1}, one of the halogen atoms, differs from the other iodine atoms (I{sub 2} and I{sub 3}) in terms of its interaction with the organic cation. The valance-band-maximum (VBM) and conduction-band-minimum (CBM) states are derived mainly from 5p orbital of I{sub 1} atom and 6p orbital of Pb atom, respectively. The spatially separated charge densities of the electrons and holes justify the low recombination rate of the pure iodide perovskite. Chlorine substitution further strengthens the unique position of the I{sub 1} atom, leading to more localized charge density around the I{sub 1} atom and less charge density around the other atoms at the VBM state. The less overlap of charge densities between the VBM and CBM states explains the relatively lower carrier recombination rate of the iodine-chlorine mixed perovskite. Chlorine substitution significantly reduces the effective mass at a direction perpendicular to the Pb-Cl bond and organic axis, enhancing the carrier transport property of the mixed perovskite in this direction.

  15. Spatially separated charge densities of electrons and holes in organic-inorganic halide perovskites

    Science.gov (United States)

    Li, Dan; Liang, Chunjun; Zhang, Huimin; Zhang, Chunxiu; You, Fangtian; He, Zhiqun

    2015-02-01

    Solution-processable methylammonium lead trihalide perovskites exhibit remarkable high-absorption and low-loss properties for solar energy conversion. Calculation from density functional theory indicates the presence of non-equivalent halogen atoms in the unit cell because of the specific orientation of the organic cation. Considering the orientation as an example, I1, one of the halogen atoms, differs from the other iodine atoms (I2 and I3) in terms of its interaction with the organic cation. The valance-band-maximum (VBM) and conduction-band-minimum (CBM) states are derived mainly from 5p orbital of I1 atom and 6p orbital of Pb atom, respectively. The spatially separated charge densities of the electrons and holes justify the low recombination rate of the pure iodide perovskite. Chlorine substitution further strengthens the unique position of the I1 atom, leading to more localized charge density around the I1 atom and less charge density around the other atoms at the VBM state. The less overlap of charge densities between the VBM and CBM states explains the relatively lower carrier recombination rate of the iodine-chlorine mixed perovskite. Chlorine substitution significantly reduces the effective mass at a direction perpendicular to the Pb-Cl bond and organic axis, enhancing the carrier transport property of the mixed perovskite in this direction.

  16. Parametric Limits of Efficient Use of a Centrifugal Water Atomizer in Contact Waste-Gas Heat-Utilization Units

    Science.gov (United States)

    Bezrodnyi, M. K.; Rachinskii, A. Yu.; Barabash, P. A.; Goliyad, N. N.

    2016-07-01

    The relation for the limiting temperature of water heating in a contact gas-droplet-type apparatus with a centrifugal atomizer has been determined experimentally in relation to the conditions of utilization of heat of power plant waste-gases. Investigations were carried out in the range of excess water pressures in front of the atomizer 0.2-0.6 MPa and of the volume fraction of steam in the vapor-gas mixture at the inlet of the apparatus from 0.02 to 0.45. The possibility of using the obtained dependence for calculating the limiting values of the vapor-gas flow parameters that limit the range of efficient operation of the contact apparatus with steam condensation and in the absence of heated liquid droplet evaporation is shown.

  17. Pegram Nuclear Physics Laboratories Progress Report for January 1969 through December 1969 to the United States Atomic Energy Commission

    Science.gov (United States)

    1969-12-01

    4 m N4 P 0Ca 40 V’ - ) 0 ein M Y Cd 116 Sternheimer (I) corrections are an example, considerably decrease the confidence and precision with which...interaction with this distribution can be accurately calculated. This suggests that muonic atoms may provide a means of testing Sternheimer as well as...and the first excited states. A satisfactory fit to the experimental data has IR. M. Sternheimer , Phys. Rev. 105, 158 (1957 and earlier papers. 2H. L

  18. Proposal for inclusion of topics of particle physics integrated electric charge through a potentially meaningful teaching units

    OpenAIRE

    Lisiane Barcellos Calheiro; Isabel Krey Garcia

    2014-01-01

    In this article the results of the analysis of free and concept maps produced are presented from the application and evaluation of a Potentially Meaningful Teaching Units – PMTU, which is a teaching sequence based on various learning theories and seeks to promote meaningful student learning. Presents, in this work, part of a research Masters in Science Education which deals with the inclusion of topics of particle physics integrated with traditional content of the third year of hi...

  19. Unit-Cell by Unit-Cell Homoepitaxial Growth Using Atomically Flat SrTiO3(001) Substrates and Pulsed Laser Deposition

    Institute of Scientific and Technical Information of China (English)

    FEI Yi-Yan; WANG Xu; LU Hui-Bin; YANG Guo-Zhen; ZHU Xiang-Dong

    2005-01-01

    @@ Using a combination of chemical etching and thermal annealing methods, we have obtained atomically flat TiO2-terminated SrTiO3 (001) with large terraces.The average width of the terrace is only determined by miscut angles.When we continuously grow tens of SrTiO3 monolayers on such a surface under pulsed laser ablation deposition condition at 621℃, the growth proceeds in a layer-by-layer mode characterized by un-damped oscillations of the specular RHEED intensity.After the growth of 180 monolayers, the surface morphology is restored to the pre-growth condition with similarly large terraces after annealing in vacuum for only 30 min, indicating efficient mass transfer on TiO2-terminated terraces.

  20. Multi-Agent-Based Distributed State of Charge Balancing Control for Distributed Energy Storage Units in AC Microgrids

    DEFF Research Database (Denmark)

    Li, Chendan; Dragicevic, Tomislav; Vasquez, Juan Carlos;

    2015-01-01

    and they schedule their own frequency reference given of the real power droop controller according to the SoC values of the other DES units. Further, to obtain the average SoC value of DES, dynamic average consensus algorithm is adapted by each agent. A smallsignal model of the system is developed in order...... to verify the stability of the control system and control parameters design. Simulation results demonstrate the effectiveness of the control strategy and also show the robustness against communication topology changes....

  1. Energy and density analysis of the H2 molecule from the united atom to dissociation: The 3Σg+ and 3Σu+ states

    Science.gov (United States)

    Corongiu, Giorgina; Clementi, Enrico

    2009-11-01

    The first 14 Σ3g+ and the first 15 Σ3u+ states of the H2 molecule are computed with full configuration interaction both from Hartree-Fock molecular orbitals and Heitler-London atomic orbitals within the Born-Oppenheimer approximation, following recent studies for the Σ1g+ and Σ1u+ manifolds [Corongiu and Clementi, J. Chem. Phys. 131, 034301 (2009) and J. Phys. Chem. (in press)]. The basis sets utilized are extended and optimized Slater-type functions and spherical Gaussian functions. The states considered correspond to the configurations (1s1nl1) with n from 1 to 5; the internuclear separations sample the distances from 0.01 to 10 000 bohrs. For the first three Σ3g+ and Σ3u+ states and for the fourth and fifth Σ3g+ states, our computed energies at the equilibrium internuclear separation, when compared to the accurate values by Staszewska and Wolniewicz and by Kołos and Rychlewski, show deviations of about 0.006 kcal/mol, a test on the quality of our computations. Motivation for this work comes not only from obtaining potential energy curves for the high excited states of H2 but also from characterizing the electronic density evolution from the united atom to dissociation to provide a detailed analysis of the energy contributions from selected basis subsets and to quantitatively decompose the state energies into covalent and ionic components. Furthermore, we discuss the origin of the seemingly irregular patterns in potential energy curves in the two manifolds, between 4 and 6-9 bohrs—there are two systems of states: the first, from the united atom to about 4 bohrs, is represented by functions with principal quantum number higher than the one needed at dissociation; this system interacts at around 4 bohrs with the second system, which is represented by functions with principal quantum number corresponding to one of the dissociation products.

  2. 76 FR 29277 - Exelon Generation Company, LLC; Peach Bottom Atomic Power Station Unit Nos. 2 and 3...

    Science.gov (United States)

    2011-05-20

    ... From the Federal Register Online via the Government Publishing Office NUCLEAR REGULATORY... Assessment and Finding of No Significant Impact The U.S. Nuclear Regulatory Commission (NRC) is considering... waste (LLRW), from Exelon's Limerick Generating Station, Units 1 and 2 (LGS). The LLRW will be stored in...

  3. Effects of dark atom excitations

    CERN Document Server

    Cudell, Jean-René; Wallemacq, Quentin

    2014-01-01

    New stable quarks and charged leptons may exist and be hidden from detection, as they are bound by Coulomb interaction in neutral dark atoms of composite dark matter. This possibility leads to fundamentally new types of indirect effects related to the excitation of such dark atoms followed by their electromagnetic de-excitation. Stable -2 charged particles, bound to primordial helium in O-helium (OHe) atoms, represent the simplest model of dark atoms. Here we consider the structure of OHe atomic levels which is a necessary input for the indirect tests of such composite dark matter scenarios, and we give the spectrum of electromagnetic transitions from the levels excited in OHe collisions.

  4. Atomic collisions involving pulsed positrons

    DEFF Research Database (Denmark)

    Merrison, J. P.; Bluhme, H.; Field, D.

    2000-01-01

    Conventional slow positron beams have been widely and profitably used to study atomic collisions and have been instrumental in understanding the dynamics of ionization. The next generation of positron atomic collision studies are possible with the use of charged particle traps. Not only can large...... of accelerators for producing intense positron pulses will be discussed in the context of atomic physics experiments....

  5. HPAM: Hirshfeld partitioned atomic multipoles

    Science.gov (United States)

    Elking, Dennis M.; Perera, Lalith; Pedersen, Lee G.

    2012-02-01

    An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank l on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole moments and the electrostatic potential (ESP) surrounding a molecule with their reference ab initio values. In general, the HD-I atomic charges/multipoles are found to better reproduce ab initio electrostatic properties over HD atomic charges/multipoles. A systematic increase in precision for reproducing ab initio electrostatic properties is demonstrated by increasing the atomic multipole rank from l=0 (atomic charges) to l=4 (atomic hexadecapoles). Both HD and HD-I atomic multipoles up to rank l are shown to exactly reproduce ab initio molecular multipole moments of rank L for L⩽l. In addition, molecular dipole moments calculated by HD, HD-I, and ChelpG atomic charges only ( l=0) are compared with reference ab initio values. Significant errors in reproducing ab initio molecular dipole moments are found if only HD or HD-I atomic charges used. Program summaryProgram title: HPAM Catalogue identifier: AEKP_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKP_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License v2 No. of lines in distributed program, including test data, etc.: 500 809 No. of bytes in distributed program, including test data, etc.: 13 424 494 Distribution format: tar.gz Programming language: C Computer: Any Operating system: Linux RAM: Typically, a few hundred megabytes Classification: 16.13 External routines: The program requires 'formatted checkpoint' files obtained from the Gaussian 03 or Gaussian 09 quantum chemistry program. Nature of problem: An ab initio

  6. Band alignment of atomic layer deposited MgO/Zn{sub 0.8}Al{sub 0.2}O heterointerface determined by charge corrected X-ray photoelectron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Baojun, E-mail: yanbj@ihep.ac.cn [State Key Laboratory of Particle Detection and Electronics, Institute of High Energy Physics of Chinese Academy of Sciences, Beijing P. O. Box 100049 (China); Liu, Shulin [State Key Laboratory of Particle Detection and Electronics, Institute of High Energy Physics of Chinese Academy of Sciences, Beijing P. O. Box 100049 (China); Yang, Yuzhen [State Key Laboratory of Particle Detection and Electronics, Institute of High Energy Physics of Chinese Academy of Sciences, Beijing P. O. Box 100049 (China); Department of Physics, Nanjing University, Nanjing P. O. Box 210093 (China); Heng, Yuekun [State Key Laboratory of Particle Detection and Electronics, Institute of High Energy Physics of Chinese Academy of Sciences, Beijing P. O. Box 100049 (China)

    2016-05-15

    Highlights: • Band alignment of MgO/Zn{sub 0.8}Al{sub 0.2}O heterojunction were investigated systematically using charge corrected X-ray photoelectron spectroscopy. • Differential charging phenomenon is observed in determination VBOs of insulator/semiconductor heterojunction. • Valence and conduction band offsets have been determined to be 0.72 ± 0.11 eV and 3.26 ± 0.11 eV, respectively, with a type-II band line-up. - Abstract: Pure magnesium (MgO) and zinc oxide doped with aluminum oxide (Zn{sub 0.8}Al{sub 0.2}O) were prepared via atomic layer deposition. We have studied the structure and band gap of bulk Zn{sub 0.8}Al{sub 0.2}O material by X-ray diffractometer (XRD) and Tauc method, and the band offsets and alignment of atomic layer deposited MgO/Zn{sub 0.8}Al{sub 0.2}O heterointerface were investigated systematically using X-ray photoelectron spectroscopy (XPS) in this study. Different methodologies, such as neutralizing electron gun, the use of C 1s peak recalibration and zero charging method, were applied to recover the actual position of the core levels in insulator materials which were easily influenced by differential charging phenomena. Schematic band alignment diagram, valence band offset (ΔE{sub V}) and conduction band offset (ΔE{sub C}) for the interface of the MgO/Zn{sub 0.8}Al{sub 0.2}O heterostructure have been constructed. An accurate value of ΔE{sub V} = 0.72 ± 0.11 eV was obtained from various combinations of core levels of heterojunction with varied MgO thickness. Given the experimental band gaps of 7.83 eV for MgO and 5.29 eV for Zn{sub 0.8}Al{sub 0.2}O, a type-II heterojunction with a ΔE{sub C} of 3.26 ± 0.11 eV was found. Band offsets and alignment studies of these heterojunctions are important for gaining deep consideration to the design of various optoelectronic devices based on such heterointerface.

  7. Quantum electrodynamics tests and X-rays standards using pionic atoms and highly charged ions; Tests d'electrodynamique quantique et etalons de rayons-X a l'aide des atomes pioniques et des ions multicharges

    Energy Technology Data Exchange (ETDEWEB)

    Martino, Trassinelli

    2005-12-15

    The object of this thesis is to present a new measurement of the pion mass using pionic nitrogen X-ray spectroscopy and results on helium-like argon and sulphur spectroscopy. The new pion mass has been measured with an accuracy of 1.7 ppm, 30% better that the present world average value, and it is obtained from Bragg spectroscopy of 5 ->4 pionic nitrogen transitions using the theoretical predictions provided by quantum electrodynamics. We have got: m({pi}{sup -}) = (139.571042 {+-} 0.000210 {+-} 0.000110) where the first error is due to the statistics and the second is the systematic error. I present the calculation of the hyperfine structure and recoil corrections for pionic atoms using a new perturbation method for the Klein-Gordon equation. The spectrometer used for this measurement has been characterized with the relativistic M1 transitions from helium-like ions produced with a new device, the Electron-Cyclotron-Resonance Ion Trap. High statistics spectra from these ions have enabled us to measure transition energies with an accuracy of some ppm which has allowed us to compare theoretical predictions with experiment data. X-ray emission from pionic atoms and multicharged ions can be used to define new types of X-ray standards for energies of a few keV.

  8. In situ characterization of charge rate dependent stress and structure changes in V2O5 cathode prepared by atomic layer deposition

    Science.gov (United States)

    Jung, Hyun; Gerasopoulos, Konstantinos; Talin, A. Alec; Ghodssi, Reza

    2017-02-01

    The insertion/extraction of lithium into/from various host materials is the basic process by which lithium-ion batteries reversible store charge. This process is generally accompanied by strain in the host material, inducing stress which can lead to capacity loss. Therefore, understanding of both the structural changes and the associated stress - investigated almost exclusively separate to date - is a critical factor for developing high-performance batteries. Here, we report an in situ method, which utilizes Raman spectroscopy in parallel with optical interferometry to study effects of varying charging rates (C-rates) on the structure and stress in a V2O5 thin film cathode. Abrupt stress changes at specific crystal phase transitions in the Lisbnd Vsbnd O system are observed and the magnitude of the stress changes with the amount of lithium inserted into the electrode are correlated. A linear increase in the stress as a function of x in LixV2O5 is observed, indicating that C-rate does not directly contribute to larger intercalation stress. However, a more rapid increase in disorder within the LixV2O5 layers is correlated with higher C-rate. Ultimately, these experiments demonstrate how the simultaneous stress/Raman in situ approach can be utilized as a characterization platform for investigating various critical factors affecting lithium-ion battery performance.

  9. Quantum physics: Destruction of discrete charge

    Science.gov (United States)

    Nazarov, Yuli V.

    2016-08-01

    Electric charge is quantized in units of the electron's charge. An experiment explores the suppression of charge quantization caused by quantum fluctuations and supports a long-standing theory that explains this behaviour. See Letter p.58

  10. Ge Implantation to Improve Crystallinity and Productivity for Solid Phase Epitaxy Prepared by Atomic Mass Unit Cross Contamination-Free Technique

    Science.gov (United States)

    Lee, Kong-Soo; Yoo, Dae-Han; Han, Jae-Jong; Son, Gil-Hwan; Lee, Chang-Hun; Noh, Ju-Hee; Kim, Seok-Jae; Kim, Yong-Kwon; You, Young-Sub; Hyung, Yong-Woo; Lee, Hyeon-Deok

    2006-11-01

    Germanium (Ge) ion implantation was investigated for crystallinity enhancement during solid phase epitaxial (SPE) regrowth. Electron back-scatter diffraction (EBSD) measurement showed numerical increase of 19% of (100) signal, which might be due to the effect of pre-amorphization implantation (PAI) on silicon layer. On the other hand, electrical property such as off-leakage current of n-channel metal oxide semiconductor (NMOS) transistor degraded in specific regions of wafers. It was confirmed that arsenic (As) atoms were incorporated into channel area during Ge ion implantation. Since the equipment for Ge PAI was using several source gases such as BF3 and AsH3, atomic mass unit (AMU) contamination during PAI of Ge with AMU 74 caused the incorporation of As with AMU 75 which resided in arc-chamber and other parts of the equipment. It was effective to use Ge isotope of AMU 72 to suppress AMU contamination. It was effective to use enriched Ge source gas with AMU 72 in order to improve productivity.

  11. Solid-fluid and solid-solid equilibrium in hard sphere united atom models of n-alkanes: rotator phase stability.

    Science.gov (United States)

    Cao, M; Monson, P A

    2009-10-22

    We present a study of the phase behavior for models of n-alkanes with chain lengths up to C(21) based on hard sphere united atom models of methyl and methylene groups, with fixed bond lengths and C-C-C bond angles. We extend earlier work on such models of shorter alkanes by allowing for gauche conformations in the chains. We focus particularly on the orientational order about the chain axes in the solid phase near the melting point, and our model shows how the loss of this orientational order leads to the formation of rotator phases. We have made extensive calculations of the thermodynamic properties of the models as well as order parameters for tracking the degree of orientational order around the chain axis. Depending on the chain length and whether the carbon number is even or odd, the model exhibits both a rotator phase and a more orientationally ordered solid phase in addition to the fluid phase. Our results indicate that the transition between the two solid phases is first-order with a small density change. The results are qualitatively similar to those seen experimentally and show that rotator phases can appear in models of alkanes without explicit treatment of attractive forces or explicit treatment of the hydrogen atoms in the chains.

  12. Energy and Density Analyses of the 1Σu+ States in the H2 Molecule from the United Atom to Dissociation

    Science.gov (United States)

    Corongiu, Giorgina; Clementi, Enrico

    2009-07-01

    The 1Σu+ excited states of the H2 molecule are computed following a recent study by Corongiu and Clementi (J. Chem. Phys. 2009, 131, 034301) on the 1Σg+ states. Full configuration interaction computations both from Hartree-Fock molecular orbitals and Heitler-London atomic orbitals are presented and correlated with a comprehensive analysis. The basis sets utilized are either extended and optimized Slater type functions, STO, or spherical Gaussian functions, GTO. Computations and analyses are presented for states 1 to 14, covering the internuclear distances from 0.01 to 10000 bohr. The accurate data by L. Wolniewicz and collaborators, available for the first six excited states, verify the good quality of our computations. We focus on the characterization of the orbitals in the excited state wave functions, on the electronic density evolution from the united atom to dissociation, on quantitative decomposition of the total energy into covalent and ionic components and on detailed analyses of energy contributions to the total state energy from selected STO subsets. Each manifold has one state, specifically the states 1, 3 and 6, where the second minimum has strong ionic character. State 10 dissociates into the ion pair H+H-.

  13. Energy and density analyses of the 1Sigma(u)+ states in the H2 molecule from the united atom to dissociation.

    Science.gov (United States)

    Corongiu, Giorgina; Clementi, Enrico

    2009-12-31

    The 1Sigma(u)+ excited states of the H2 molecule are computed following a recent study by Corongiu and Clementi (J. Chem. Phys. 2009, 131, 034301) on the 1Sigma(g)+ states. Full configuration interaction computations both from Hartree-Fock molecular orbitals and Heitler-London atomic orbitals are presented and correlated with a comprehensive analysis. The basis sets utilized are either extended and optimized Slater type functions, STO, or spherical Gaussian functions, GTO. Computations and analyses are presented for states 1 to 14, covering the internuclear distances from 0.01 to 10000 bohr. The accurate data by L. Wolniewicz and collaborators, available for the first six excited states, verify the good quality of our computations. We focus on the characterization of the orbitals in the excited state wave functions, on the electronic density evolution from the united atom to dissociation, on quantitative decomposition of the total energy into covalent and ionic components and on detailed analyses of energy contributions to the total state energy from selected STO subsets. Each manifold has one state, specifically the states 1, 3 and 6, where the second minimum has strong ionic character. State 10 dissociates into the ion pair H+H-.

  14. Atomic physics

    Energy Technology Data Exchange (ETDEWEB)

    Livingston, A.E.; Kukla, K.; Cheng, S. [Univ. of Toledo, OH (United States)] [and others

    1995-08-01

    In a collaboration with the Atomic Physics group at Argonne and the University of Toledo, the Atomic Physics group at the University of Notre Dame is measuring the fine structure transition energies in highly-charged lithium-like and helium-like ions using beam-foil spectroscopy. Precise measurements of 2s-2p transition energies in simple (few-electron) atomic systems provide stringent tests of several classes of current atomic- structure calculations. Analyses of measurements in helium-like Ar{sup 16+} have been completed, and the results submitted for publication. A current goal is to measure the 1s2s{sup 3}S{sub 1} - 1s2p{sup 3}P{sub 0} transition wavelength in helium-like Ni{sup 26+}. Measurements of the 1s2s{sup 2}S{sub 1/2} - 1s2p{sup 2}P{sub 1/2,3/2} transition wavelengths in lithium-like Kr{sup 33+} is planned. Wavelength and lifetime measurements in copper-like U{sup 63+} are also expected to be initiated. The group is also participating in measurements of forbidden transitions in helium-like ions. A measurement of the lifetime of the 1s2s{sup 3}S{sub 1} state in Kr{sup 34+} was published recently. In a collaboration including P. Mokler of GSI, Darmstadt, measurements have been made of the spectral distribution of the 2E1 decay continuum in helium-like Kr{sup 34+}. Initial results have been reported and further measurements are planned.

  15. Critical evaluation of the nonradiological environmental technical specifications. Volume 3. Peach Bottom Atomic Power Station Units 2 and 3

    Energy Technology Data Exchange (ETDEWEB)

    Adams, S.M.; Cunningham, P.A.; Gray, D.D.; Kumar, K.D.; Witten, A.J.

    1976-08-10

    A comprehensive study of the data collected as part of the environmental Technical Specifications program for Units 2 and 3 of the Peach Bottom Nuclear Power Plant was conducted for the Office of Regulatory Research of the U.S. Nuclear Regulatory Commission. The program included an analysis of both the hydrothermal and ecological monitoring data collected from 1967 through 1976. Specific recommendations are made for improving both the present hydrothermal and ecological monitoring programs. Hydrothermal monitoring would be improved by more complete reporting of in-plant operating parameters. In addition, the present boat surveys could be discontinued, and monitoring efforts could be directed toward expanding the present thermograph network. Ecological monitoring programs were judged to be of high quality because standardized collection techniques, consistent reporting formats, and statistical analyses were performed on all of the data and were presented in an annual report. Sampling for all trophic groups was adequate for the purposes of assessing power plant induced perturbations. Considering the extensive period of preoperational data (six years) and operational data (three years) available for analysis, consideration could be given to reducing monitoring effort after data have been collected for a period when both units are operating at full capacity. In this way, an assessment of the potential ecological impact of the Peach Bottom facility can be made under conditions of maximum plant induced perturbations.

  16. Quantum charge pumps with topological phases in a Creutz ladder

    Science.gov (United States)

    Sun, Ning; Lim, Lih-King

    2017-07-01

    The quantum charge pumping phenomenon connects band topology through the dynamics of a one-dimensional quantum system. In terms of a microscopic model, the Su-Schrieffer-Heeger/Rice-Mele quantum pump continues to serve as a fruitful starting point for many considerations of topological physics. Here we present a generalized Creutz scheme as a distinct two-band quantum pump model. By noting that it undergoes two kinds of topological band transitions accompanying with a Zak-phase difference of π and 2 π , respectively, various charge pumping schemes are studied by applying an elaborate Peierls phase substitution. Translating into real space, the transportation of quantized charges is a result of cooperative quantum interference effect. In particular, an all-flux quantum pump emerges which operates with time-varying fluxes only and transports two charge units. This makes cold atoms with artificial gauge fields a unique system where this kind of phenomena can be realized.

  17. High-energy X-ray powder diffraction and atomic-pair distribution-function studies of charged/discharged structures in carbon-hybridized Li2MnSiO4 nanoparticles as a cathode material for lithiumion batteries

    Energy Technology Data Exchange (ETDEWEB)

    Moriya, Maki; Miyahara, Masahiko; Hokazono, Mana; Sasaki, Hirokazu; Nemoto, Atsushi; Katayama, Shingo; Akimoto, Yuji; Hirano, Shin-ichi; Ren, Yang

    2014-10-01

    The stable cycling performance with a high discharge capacity of similar to 190 mAh g(-1) in a carbon-hybridized Li2MnSiO4 nanostructured powder has prompted an experimental investigation of the charged/discharged structures using synchrotron-based and laboratory-based X-rays and atomic-pair distributionfunction (PDF) analyses. A novel method of in-situ spray pyrolysis of a precursor solution with glucose as a carbon source enabled the successful synthesis of the carbon-hybridized Li2(M)nSiO(4) nanoparticles. The XRD patters of the discharged (lithiated) samples exhibit a long-range ordered structure characteristic of the (beta) Li2MnSiO4 crystalline phase (space group Pmn2(1)) which dissipates in the charged (delithiated) samples. However, upon discharging the long-range ordered structure recovers in each cycle. The disordered structure, according to the PDF analysis, is mainly due to local distortions of the MnO4 tetrahedra which show a mean Mn-O nearest neighbor distance shorter than that of the long-range ordered phase. These results corroborate the notion of the smaller Mn3+/Mn4+ ionic radii in the Li extracted phase versus the larger Mn2+ ionic radius in Li inserted phase. Thus Li extraction/insertion drives the fluctuation between the disordered and the long-range ordered structures. (C) 2014 Elsevier B.V. All rights reserved.

  18. New qualitative results of the atomic theory

    Science.gov (United States)

    Dyugaev, A. M.; Lebedeva, E. V.

    2016-11-01

    The polarizability α of many atoms and positive ions is related to their energy gap Δ and valence m by the expression αΔ2 ≅ m (in atomic units). The parameter Δ corresponds to a dipolar transition from the ground state to the first excited P state without a change in the principal quantum number n. This relation holds for univalent ( m = 1) Na, K, Rb, Cs, Fr and bivalent ( m = 2) Mg, Ca, Zn, Sr, Cd, Ba, Yb, Hg atoms. The above relation agrees with the experiment for positive ions Mg+ and Ca+ ( m = 1) and Al+ and Ga+ ( m = 2). The polarizability has been found for atoms and ions of the type Zn+, In+, Tl+, for which experimental data are unavailable. A method of calculating α for ions of the types C++, Al++, Si++ and Si+++, P+++, As+++ has been suggested based on the approximate relation α ≅(2/30)2/ m with the parameter 0 expressed in terms of the valence m, the charge number q of the atomic or ionic residue, and the ionization potential {J_q} = {{q^2}}/{2v_s^2} as {0 on the parameter νs has been derived by analytical continuation from the integer values νs = 1 and 2. A variational estimate of the van der Waals constant characterizing the interaction of two spherically symmetric atoms at large distances has been given.

  19. Atomic rivals

    Energy Technology Data Exchange (ETDEWEB)

    Goldschmidt, B.

    1990-01-01

    This book is a memoir of rivalries among the Allies over the bomb, by a participant and observer. Nuclear proliferation began in the uneasy wartime collaboration of the United States, England, Canada, and Free France to produce the atom bomb. Through the changes of history, a young French chemist had a role in almost every act of this international drama. This memoir is based on Goldschmidt's own recollections, interviews with other leading figures, and 3,000 pages of newly declassified documents in Allied archives. From his own start as Marie Curie's lab assistant, Goldschmidt's career was closely intertwined with Frances complicated rise to membership in the nuclear club. As a refugee from the Nazis, he became part of the wartime nuclear energy project in Canada and found himself the only French scientist to work (although briefly) on the American atom bomb project.

  20. Energy and density analysis of the H2 molecule from the united atom to dissociation: the 3Sigma(g)+ and 3Sigma(u)+ states.

    Science.gov (United States)

    Corongiu, Giorgina; Clementi, Enrico

    2009-11-14

    The first 14 (3)Sigma(g)(+) and the first 15 (3)Sigma(u)(+) states of the H(2) molecule are computed with full configuration interaction both from Hartree-Fock molecular orbitals and Heitler-London atomic orbitals within the Born-Oppenheimer approximation, following recent studies for the (1)Sigma(g)(+) and (1)Sigma(u)(+) manifolds [Corongiu and Clementi, J. Chem. Phys. 131, 034301 (2009) and J. Phys. Chem. (in press)]. The basis sets utilized are extended and optimized Slater-type functions and spherical Gaussian functions. The states considered correspond to the configurations (1s(1)nl(1)) with n from 1 to 5; the internuclear separations sample the distances from 0.01 to 10,000 bohrs. For the first three (3)Sigma(g)(+) and (3)Sigma(u)(+) states and for the fourth and fifth (3)Sigma(g)(+) states, our computed energies at the equilibrium internuclear separation, when compared to the accurate values by Staszewska and Wolniewicz and by Kołos and Rychlewski, show deviations of about 0.006 kcal/mol, a test on the quality of our computations. Motivation for this work comes not only from obtaining potential energy curves for the high excited states of H(2) but also from characterizing the electronic density evolution from the united atom to dissociation to provide a detailed analysis of the energy contributions from selected basis subsets and to quantitatively decompose the state energies into covalent and ionic components. Furthermore, we discuss the origin of the seemingly irregular patterns in potential energy curves in the two manifolds, between 4 and 6-9 bohrs--there are two systems of states: the first, from the united atom to about 4 bohrs, is represented by functions with principal quantum number higher than the one needed at dissociation; this system interacts at around 4 bohrs with the second system, which is represented by functions with principal quantum number corresponding to one of the dissociation products.

  1. Correlation driven charge and spin fluctuations in LaCoO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Karolak, Michael [Institut fuer Theoretische Physik und Astrophysik, Universitaet Wuerzburg, Am Hubland, 97074 Wuerzburg (Germany); Izquierdo, Manuel [European XFEL GmbH, Albert-Einstein-Ring 19, 22761 Hamburg (Germany); Synchrotron Soleil, L' Orme des Merisiers St-Aubin, BP-48, 91192, Gif-sur-Yvette (France); Institut fuer Theoretische Physik, Universitaet Hamburg, Jungiusstrasse 9, 20355 Hamburg (Germany); Molodtsov, Serguei L. [European XFEL GmbH, Albert-Einstein-Ring 19, 22761 Hamburg (Germany); Institute of Experimental Physics, Technische Universitaet Bergakademie Freiberg, 09599 Freiberg (Germany); ITMO University, Kronverkskiy pr. 49, 197101 St. Petersburg (Russian Federation); Lichtenstein, Alexander I. [Institut fuer Theoretische Physik, Universitaet Hamburg, Jungiusstrasse 9, 20355 Hamburg (Germany)

    2015-07-01

    The spin transition in LaCoO{sub 3} has been investigated within the DFT+DMFT formalism using continuous time quantum Monte Carlo. Calculations on the experimental rhombohedral atomic structure with two Co sites per unit cell show that an independent treatment of the Co atoms results in a ground state with charge imbalance induced by electronic correlations. Each atom shows a contribution from either a d{sup 5} or a d{sup 7} state in addition to the main d{sup 6} state. These charged states play a relevant role in the spin transition which can be understood as a low spin-high spin (LS-HS) transition with significant contributions (∝ 10%) to the LS and HS states of d{sup 5} and d{sup 7} states. A thermodynamic analysis reveals that the introduction of charge imbalance significantly lowers the total energy of the system.

  2. Studying the effects of the configuration of doped Al atoms on the conductive properties of boron nitride nanotube using density functional theory

    Science.gov (United States)

    Tavangar, Zahra; Hamadanian, Masood; Basharnavaz, Hadi

    2017-02-01

    In this paper, we study the effects of the configuration of two Al atoms doped into the unit cell of (7, 0) BNNTs, on their structural and electronic properties in solid state using density functional theory methods. Also, all possible configurations for Al double doped (7, 0) BNNT were investigated. The results showed that with Al doping, band gap decreased. Furthermore, an impurity state appears near the Fermi level when two Al atoms replace two boron atoms of adjacent layers. Contour plots of charge density distribution showed a protuberance surrounding N and B atoms adjacent to the substitute Al atoms.

  3. Modern atomic physics

    CERN Document Server

    Natarajan, Vasant

    2015-01-01

    Much of our understanding of physics in the last 30-plus years has come from research on atoms, photons, and their interactions. Collecting information previously scattered throughout the literature, Modern Atomic Physics provides students with one unified guide to contemporary developments in the field. After reviewing metrology and preliminary material, the text explains core areas of atomic physics. Important topics discussed include the spontaneous emission of radiation, stimulated transitions and the properties of gas, the physics and applications of resonance fluorescence, coherence, cooling and trapping of charged and neutral particles, and atomic beam magnetic resonance experiments. Covering standards, a different way of looking at a photon, stimulated radiation, and frequency combs, the appendices avoid jargon and use historical notes and personal anecdotes to make the topics accessible to non-atomic physics students. Written by a leader in atomic and optical physics, this text gives a state-of-the...

  4. Core-electron effect in state-selective electron capture collisions of highly charged ions with alkali-metal atom targets

    Energy Technology Data Exchange (ETDEWEB)

    Pascale, J. [CEA Centre d`Etudes de Saclay, 91 - Gif-sur-Yvette (France). Dept. de Recherche sur l`Etat Condense, les Atomes et les Molecules; Jacquet, E. [Caen Univ., 14 (France). Lab. de Spectroscopie Atomique

    1994-12-31

    We study both experimentally and theoretically the influence of the projectile core electrons on the single electron capture process, in medium-energy collisions of partially stripped ions with ground-state alkali-metal atom targets. The effect is clearly demonstrated in the final nl-distributions of the capture electron in Ar{sup 8+} - and Kr{sup 8+} - Li(2s) collisions, by comparisons of experimental data with three-body classical trajectory Monte-Carlo (CTMC) calculations performed for these ions, and also for Ne{sup 8+} and O{sup 8+}. The effect manifests itself by a significant population of low l-values which does not show up in the case of fully or nearly fully stripped ions; it is strongly energy dependent and vanishes at high energies. The CTMC calculations show also a clear influence of the core electrons on the m-distribution of a given final n-level. (authors). 15 refs., 4 figs., 2 tabs.

  5. Charge transfer in multicomponent oxides

    Science.gov (United States)

    Kohan, A. F.; Ceder, G.

    1998-02-01

    The transfer of charge between different ions in an oxide plays an essential role in the stability of these compounds. Since small variations in charge can introduce large changes in the total energy, a correct description of this phenomenon is critical. In this work, we show that the ionic charge in oxides can strongly depend on its atomic environment. A model to assign point charges to atoms as a function of their atomic environment has recently been proposed for binary alloys [C. Wolverton, A. Zunger, S. Froyen, and S.-H. Wei, Phys. Rev. B 54, 7843 (1996)] and proven to be very successful in screened solids such as semiconductors and metals. Here, we extend this formalism to multicomponent oxides and we assess its applicability. The simple point-charge model predicts a linear relation between the charge on an atom and the number of unlike neighbors, and between the net value of the charge and the Coulomb field at a given site. The applicability of this approach is tested in a large-supercell self-consistent tight-binding calculation for a random Zr-Ca-O alloy. The observed fluctuations of the ionic charge about the average linear behavior (as a function of the number of unlike neighbors) was larger than 0.25 electrons even when many shells of atomic neighbors were considered in the fit. This variation is significant since it can introduce large errors in the electrostatic energy. On the other hand, for small absolute values of the charge, the ionic charge varied linearly with the Coulomb field, in agreement with previous findings. However, for large Coulomb fields, this function saturates at the formal chemical charge.

  6. Determination of the negatively charged pion-proton scattering length from pionic hydrogen

    CERN Document Server

    Ericson, Torleif Eric Oskar; Wycech, S

    2003-01-01

    We derive a closed, model independent, expression for the electromagnetic correction factor to the hadronic scattering length extracted from a hydrogenic atom with an extended charge and in the limit of a short ranged hadronic interaction to terms of order ((alpha)**2)(log(alpha)) in the limit of a non-relativistic approach. A hadronic negatively charged pion-proton scattering length of 0.0870(5), in units of inverse charged pion-mass, is deduced, leading to a pion-nucleon coupling constant from the GMO relation equals to 14.00(19).

  7. 双二茂钙分子的电子输运性质研究%Charge Transport Properties of Tetracyclopentadienyl Modified with Ca Atoms

    Institute of Scientific and Technical Information of China (English)

    杨利华; 杨传路; 王美山; 马晓光

    2015-01-01

    The equilibrium conductance, transmission spectra, molecular projected self-consistent Hamiltonian and current-voltage curves for tetracyclopentadienyl modified with Ca atoms have been calculated based on the method combining density functional theory and non-equilibrium Green’s function. The calculation results show that the equilibrium conductance of the molecule is 8. 63×10-6G0,and the HOMO mainly contributes to the conductance. The current-voltage curve shows an approximate symmetry and switch behavior, which implies that the molecule may become an important candidate material for molecular switch device.%采用第一性原理密度泛函理论和非平衡格林函数相结合的方法研究了双二茂钙分子的平衡电导、透射谱、分子投影轨道和电流—电压曲线.计算得到了该分子的平衡电导为8.63×10-6 G0,其最高已占据轨道对平衡电导有更大的贡献.双二茂钙分子正负偏压区的电流—电压曲线近似对称分布,并表现出了开关效应.这一特性使该分子可能成为制作分子开关器件的重要备选材料.

  8. Heat transport through atomic contacts.

    Science.gov (United States)

    Mosso, Nico; Drechsler, Ute; Menges, Fabian; Nirmalraj, Peter; Karg, Siegfried; Riel, Heike; Gotsmann, Bernd

    2017-02-06

    Heat transport and dissipation at the nanoscale severely limit the scaling of high-performance electronic devices and circuits. Metallic atomic junctions serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects that occur in one-dimensional (1D) systems. Whereas charge transport in atomic junctions has been studied intensively in the past two decades, heat transport remains poorly characterized because it requires the combination of a high sensitivity to small heat fluxes and the formation of stable atomic contacts. Here we report heat-transfer measurements through atomic junctions and analyse the thermal conductance of single-atom gold contacts at room temperature. Simultaneous measurements of charge and heat transport reveal the proportionality of electrical and thermal conductance, quantized with the respective conductance quanta. This constitutes a verification of the Wiedemann-Franz law at the atomic scale.

  9. Haute prévalence du Burnout dans les unités Tunisiennes prenant en charge des patients en fin de vie

    Science.gov (United States)

    Amamou, Badii; Bannour, Ahmed Souhaiel; Ben Hadj Yahia, Meriem; Ben Nasr, Selma; Ben Hadj Ali, Bechir

    2014-01-01

    Introduction Chez le personnel soignant, le burnout touche un infirmier sur trois. Ce taux est plus élevé dans les unités prenant en charge des patients en fin de vie. L'objectif de notre travail était d'évaluer la fréquence du burnout chez les infirmiers qui travaillent en soins de fin de vie. Méthodes Il s'agit d'une étude descriptive transversale réalisée entre le 1er Avril et le 31 Mai 2010. 60 infirmiers de six services de Sousse et de Monastir (Tunisie) ont été recrutés. L'évaluation du burnout a été réalisée par deux échelles: MBI (Maslach Burnout Inventory) et BMS (Burnout Measure Short version). Résultats La prévalence du burnout était de 70%; il était élevé chez 81.7%. 80% avaient un niveau élevé d'épuisement émotionnel, 70% avaient un niveau élevé de dépersonnalisation et 17% avaient un niveau bas de sentiment d'accomplissement personnel. Le burnout était plus élevé chez les hommes (70,8% vs 69,4%; p=0,013); ceux qui voulaient améliorer les conditions du travail (70.2% vs. 66.7%; p= 0.017); du salaire (70.2% vs. 66.7%; p= 0.017) et chez les infirmiers suivi en psychiatrie (71.4% vs. 69.8%; p= 0.008). Conclusion Dans notre étude le niveau de burnout était élevé chez les infirmiers prenant en charge des patients en fin de vie. Il était associé au sexe masculin et à l'insatisfaction des conditions de travail et du salaire. D'autres études longitudinales sont nécessaires pour suivre l'évolution de ce syndrome et mettre des stratégies de prévention adéquates. PMID:25584122

  10. Derivation of original RESP atomic partial charges for MD simulations of the LDAO surfactant with AMBER: applications to a model of micelle and a fragment of the lipid kinase PI4KA.

    Science.gov (United States)

    Karakas, Esra; Taveneau, Cyntia; Bressanelli, Stéphane; Marchi, Massimo; Robert, Bruno; Abel, Stéphane

    2017-01-01

    In this paper, we describe the derivation and the validation of original RESP atomic partial charges for the N, N-dimethyl-dodecylamine oxide (LDAO) surfactant. These charges, designed to be fully compatible with all the AMBER force fields, are at first tested against molecular dynamics simulations of pure LDAO micelles and with a fragment of the lipid kinase PIK4A (DI) modeled with the QUARK molecular modeling server. To model the micelle, we used two distinct AMBER force fields (i.e. Amber99SB and Lipid14) and a variety of starting conditions. We find that the micelle structural properties (such as the shape, size, the LDAO headgroup hydration, and alkyl chain conformation) slightly depend on the force field but not on the starting conditions and more importantly are in good agreement with experiments and previous simulations. We also show that the Lipid14 force field should be used instead of the Amber99SB one to better reproduce the C(sp3)C(sp3)C(sp3)C(sp3) conformation in the surfactant alkyl chain. Concerning the simulations with LDAO-DI protein, we carried out different runs at two NaCl concentrations (i.e. 0 and 300 mM) to mimic, in the latter case, the experimental conditions. We notice a small dependence of the simulation results with the LDAO parameters and the salt concentration. However, we find that in the simulations, three out of four tryptophans of the DI protein are not accessible to water in agreement with our fluorescence spectroscopy experiments reported in the paper.

  11. Effective atomic number, energy loss and radiation damage studies in some materials commonly used in nuclear applications for heavy charged particles such as H, C, Mg, Fe, Te, Pb and U

    Science.gov (United States)

    Kurudirek, Murat

    2016-05-01

    Commonly used nuclear physics materials such as water, concrete, Pb-glass, paraffin, freon and P 10 gases, some alloys such as brass, bronze, stainless-steel and some scintillators such as anthracene, stilbene and toluene have been investigated with respect to the heavy charged particle interaction as means of projected range and effective atomic number (Zeff) in the energy region 10 keV to 10 MeV. Calculations were performed for heavy ions such as H, C, Mg, Fe, Te, Pb and U. Also, the energy loss and radiation damage were studied using SRIM Monte Carlo code for anthracene for different heavy ions of 100 keV kinetic energy. It has been observed that the variation in Zeff becomes less when the atomic number of the ions increase. Glass-Pb, bronze, brass, stainless-steel and Freon gas were found to vary less than 10% in the energy region 10 keV to 10 MeV. For total proton interaction, discrepancies up to 10% and 18% between two databases namely PSTAR and SRIM were noted in mass stopping power and Zeff of water, respectively. The range calculations resulted with a conclusion that the metal alloys and glass-Pb have lowest values of ranges confirming best shielding against energetic heavy ions whereas freon and P 10 gases have the highest values of ranges in the entire energy region. The simulation results showed that the energy loss (%) to target electrons decreases as the Z of the incident ion increases. Also, it was observed that the radiation damage first increases with Z of the ion and then keeps almost constant for ions with Z≥52.

  12. Dynamical Fluctuating Charge Force Fields Application to Liquid Water

    CERN Document Server

    Rick, S W; Berne, B J; Rick, Steven W.; Stuart, Steven J.

    1994-01-01

    A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water. The idea for treating charges as variables is based on the concept of electronegativity equalization according to which: (a) The electronegativity of an atomic site is dependent on the atom's type and charge and is perturbed by the electrostatic potential it experiences from its neighbors and (b) Charge is transferred between atomic sites in such a way that electronegativities are equalized. The charges are treated as dynamical variables using an extended Lagrangian method in which the charges are given a fictitious mass, velocities and kinetic energy and then propagated according to Newtonian mechanics along with the atomic degrees of freedom. Models for water with fluctuating charges are developed using the geometries of two common fixed-charge water potentials: the simple point charge (SPC) and the 4-point transferable intermolecular potential ...

  13. Charging dynamics of dopants in helium nanoplasmas

    DEFF Research Database (Denmark)

    Heidenreich, Andreas; Grüner, Barbara; Schomas, Dominik

    2017-01-01

    We present a combined experimental and theoretical study of the charging dynamics of helium nanodroplets doped with atoms of different species and irradiated by intense near-infrared laser pulses (≤1015 W cm−2). In particular, we elucidate the interplay of dopant ionization inducing the ignition...... of a helium nanoplasma, and the charging of the dopant atoms driven by the ionized helium host. Most efficient nanoplasma ignition and charging is found when doping helium droplets with xenon atoms, in which case high charge states of both helium (He2+) and of xenon (Xe21+) are detected. In contrast, only low...... charge states of helium and dopants are measured when doping with potassium and calcium atoms. Classical molecular dynamics simulations which include focal averaging generally reproduce the experimental results and provide detailed insights into the correlated charging dynamics of guest and host clusters....

  14. Nuclear effects in atomic transitions

    OpenAIRE

    Pálffy, Adriana

    2011-01-01

    Atomic electrons are sensitive to the properties of the nucleus they are bound to, such as nuclear mass, charge distribution, spin, magnetization distribution, or even excited level scheme. These nuclear parameters are reflected in the atomic transition energies. A very precise determination of atomic spectra may thus reveal information about the nucleus, otherwise hardly accessible via nuclear physics experiments. This work reviews theoretical and experimental aspects of the nuclear effects ...

  15. FINAL–REPORT NO. 2: INDEPENDENT CONFIRMATORY SURVEY SUMMARY AND RESULTS FOR THE ENRICO FERMI ATOMIC POWER PLANT, UNIT 1, NEWPORT, MICHIGAN (DOCKET NO. 50 16; RFTA 10-004)

    Energy Technology Data Exchange (ETDEWEB)

    Erika Bailey

    2011-07-07

    The Enrico Fermi Atomic Power Plant, Unit 1 (Fermi 1) was a fast breeder reactor design that was cooled by sodium and operated at essentially atmospheric pressure. On May 10, 1963, the Atomic Energy Commission (AEC) granted an operating license, DPR-9, to the Power Reactor Development Company (PRDC), a consortium specifically formed to own and operate a nuclear reactor at the Fermi 1 site. The reactor was designed for a maximum capability of 430 megawatts (MW); however, the maximum reactor power with the first core loading (Core A) was 200 MW. The primary system was filled with sodium in December 1960 and criticality was achieved in August 1963.

  16. Atomic structure of a stable high-index Ge surface: G2(103)-(4x1)

    DEFF Research Database (Denmark)

    Seehofer, L.; Bunk, O.; Falkenberg, G.

    1997-01-01

    Based on scanning tunneling microscopy and surface X-ray diffraction, we propose a complex structural model for the Ge(103)-(4 x 1) reconstruction. Each unit cell contains two (103) double steps, which gives rise to the formation of stripes of Ge atoms oriented in the [] direction....... The stripes and the spaces between them are covered with threefold-coordinated Ge adatoms. Charge is transferred from the bulk-like edge atoms of the double steps to the adatoms. The formation of the reconstruction can be explained in terms of stress relief, charge transfer, and minimization of the dangling...

  17. The potential impact of explicit Basel II operational risk capital charges on the competitive environment of processing banks in the United States

    OpenAIRE

    Patrick de Fontnouvelle; Victoria Garrity; Scott Chu; Rosengren, Eric S.

    2005-01-01

    Basel II replaces Basel I’s implicit capital charge on operational risk with an explicit charge. Certain U.S. banks concentrated in processing-related business lines – which have significant operational risk – could thus face an increase in overall minimum regulatory capital requirements. Some have argued that, as a result, these so-called “processing banks” would be disadvantaged vis-à-vis competitors not subject to regulatory capital requirements for operational risk. This paper evaluates t...

  18. Charging electric vehicles. Protection against electric shock by DC fault current sensor units; Laden von Elektrofahrzeugen. Schutz gegen elektrischen Schlag durch DC-Fehlerstromsensorik

    Energy Technology Data Exchange (ETDEWEB)

    Hofheinz, Wolfgang; Sellner, Harald; Moell, Winfried [Bender GmbH und Co. KG, Gruenberg (Germany)

    2012-10-15

    In electromobility subjects a mutual exchange of information and the necessary knowledge transfer between power suppliers and vehicle developers are essential and the results are implemented into the standards. Protection against electric shock, for example, is particularly important in charging electric vehicles. Since decades, the Bender company are experts in the field of 'electrical safety'. This article facilitates a closer look at the specific electrical safety aspects when charging an electric vehicle. (orig.)

  19. Cation-modulated electron-transfer channel: H-atom transfer vs proton-coupled electron transfer with a variable electron-transfer channel in acylamide units.

    Science.gov (United States)

    Chen, Xiaohua; Bu, Yuxiang

    2007-08-08

    The mechanism of proton transfer (PT)/electron transfer (ET) in acylamide units was explored theoretically using density functional theory in a representative model (a cyclic coupling mode between formamide and the N-dehydrogenated formamidic radical, FF). In FF, PT/ET normally occurs via a seven-center cyclic proton-coupled electron transfer (PCET) mechanism with a N-->N PT and an O-->O ET. However, when different hydrated metal ions are bound to the two oxygen sites of FF, the PT/ET mechanism may significantly change. In addition to their inhibition of PT/ET rate, the hydrated metal ions can effectively regulate the FF PT/ET cooperative mechanism to produce a single pathway hydrogen atom transfer (HAT) or a flexible proton coupled electron transfer (PCET) mechanism by changing the ET channel. The regulation essentially originates from the change in the O...O bond strength in the transition state, subject to the binding ability of the hydrated metal ions. In general, the high valent metal ions and those with large binding energies can promote HAT, and the low valent metal ions and those with small binding energies favor PCET. Hydration may reduce the Lewis acidity of cations, and thus favor PCET. Good correlations among the binding energies, barrier heights, spin density distributions, O...O contacts, and hydrated metal ion properties have been found, which can be used to interpret the transition in the PT/ET mechanism. These findings regarding the modulation of the PT/ET pathway via hydrated metal ions may provide useful information for a greater understanding of PT/ET cooperative mechanisms, and a possible method for switching conductance in nanoelectronic devices.

  20. Isotope Effects in Low Energy Ion-Atom Collisions

    Energy Technology Data Exchange (ETDEWEB)

    Havener, Charles C [ORNL; Seely, D. G. [Albion College; Thomas, J. D. [University of Toledo, Toledo, OH; Kvale, Thomas Jay [University of Toledo, Toledo, OH

    2009-01-01

    Isotope effects for charge transfer processes have recently received increased attention. The ion-atom merged-beams apparatus at Oak Ridge National Laboratory is used to measure charge transfer for low energy collisions of multi-charged ions with H and D and is therefore well suited to investigate isotope effects. The apparatus has been relocated and upgraded to accept high velocity beams from the 250 kV High Voltage Platform at the Multi-Charged Ion Research Facility. The intense higher velocity multi-charged ion beams allow, for the first time, measurements with both H and D from keV/u down to meV/u collision energies in the center-of-mass frame. When charge transfer occurs at relatively large inter-nuclear distances (via radial couplings) the ion-induced dipole attraction can lead to trajectory effects, causing differences in the charge transfer cross sections for H and D. A strong isotope effect (nearly a factor of two) has been observed in the cross section for Si4+ + H(D) below 0.1 eV/u. However, little or no difference is observed for N2+ + H(D). Recently, strong effects have been predicted for the fundamental system He2+ + H(D,T) at collision energies below 200 eV/u where charge transfer occurs primarily through united-atom rotational coupling. We are currently exploring systems where rotational coupling is important and isotopic differences in the cross section can be observed.

  1. Memorandum of understanding between the Bureau of Sport Fisheries and Wildlife and the United States Atomic Energy Commission [Hawaiian Islands National Wildlife Refuge

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This document is a memorandum of an agreement between the U.S. Bureau of Sport Fisheries and Wildlife and the US Atomic Energy Commission. It states that the BSFW...

  2. Charged particles in Titan's ionosphere

    Science.gov (United States)

    Tripathi, Sachchida

    2010-05-01

    Charged particles in Titan's ionosphere Marykutty Michael1, Sachchida Nand Tripathi1,2,3, Pratima Arya1 1Indian Institute of Technology Kanpur 2Oak Ridge Associated Universities 3NASA Goddard Space Flight Center Observations by two instruments onboard the Cassini spacecraft, Ion Neutral Mass Spectrometer (INMS) and CAssini Plasma Spectrometer (CAPS), revealed the existence of heavy hydrocarbon and nitrile species with masses of several thousand atomic mass units at altitudes of 950 - 1400 km in the atmosphere of Titan (Waite et al., 2007; Crary et al., 2009). Though these particles were believed to be molecules, they are most likely aerosols formed by the clumping of smaller molecules (Waite et al., 2009). These particles were estimated to have a density of 10-3 kg m-3 and a size of up to 256 nm. The existence of very heavy ions has also been observed by the CAPS components with a mass by charge ratio of up to 10000 (Coates et al., 2007, 2009; Sittler et al., 2009). The goal of this paper is to find out whether the so called heavy ions (or charged particles) are generated by the charge transfer of ions and electrons to the particles. The charging of these particles has been studied by using the charge balance equations that include positive ions, negative ions, electrons, neutral and charged particles. Information on the most abundant ion clusters are obtained from Vuitton et al., (2009) and Wilson and Atreya, (2004). Mass by charge ratio thus calculated will be compared with those observed by Coates et al. (2007). References: Coates AJ, et al., Discovery of heavy negative ions in Titan's ionosphere, Geophys. Res. Lett., 34:L22103, 2007. Coates AJ, et al., Heavy negative ions in titan's ionosphere: altitude and latitude dependence. Planet. Space Sci., doi:10.1016/j.pss.2009.05.009, 2009. Crary F.J., et al., Heavy ions, temperatures and winds in titan's ionosphere: Combined cassini caps and inms observations. Planet. Space Sci., doi:10.1016/j.pss.2009.09.006, 2009

  3. Atomic energy

    CERN Multimedia

    1996-01-01

    Interviews following the 1991 co-operation Agreement between the Department of Atomic Energy (DAE) of the Government of India and the European Organization for Nuclear Research (CERN) concerning the participation in the Large Hadron Collider Project (LHC) . With Chidambaram, R, Chairman, Atomic Energy Commission and Secretary, Department of Atomic Energy, Department of Atomic Energy (DAE) of the Government of India and Professor Llewellyn-Smith, Christopher H, Director-General, CERN.

  4. Atom chips

    CERN Document Server

    Reichel, Jakob

    2010-01-01

    This book provides a stimulating and multifaceted picture of a rapidly developing field. The first part reviews fundamentals of atom chip research in tutorial style, while subsequent parts focus on the topics of atom-surface interaction, coherence on atom chips, and possible future directions of atom chip research. The articles are written by leading researchers in the field in their characteristic and individual styles.

  5. Artificial Rydberg atom

    Energy Technology Data Exchange (ETDEWEB)

    Joe, Yong S. [Center for Computational Nanoscience, Department of Physics and Astronomy, Ball State University, Muncie, IN 47306 (United States)], E-mail: ysjoe@bsu.edu; Mkrtchian, Vanik E. [Institute for Physical Research, Armenian Academy of Sciences, Ashtarak-2, 378410, Republic of Armenia (Armenia); Lee, Sun H. [Center for Computational Nanoscience, Department of Physics and Astronomy, Ball State University, Muncie, IN 47306 (United States)

    2009-03-02

    We analyze bound states of an electron in the field of a positively charged nanoshell. We find that the binding and excitation energies of the system decrease when the radius of the nanoshell increases. We also show that the ground and the first excited states of this system have remarkably the same properties of the highly excited Rydberg states of a hydrogen-like atom, i.e., a high sensitivity to the external perturbations and long radiative lifetimes.

  6. CHARGE syndrome

    Directory of Open Access Journals (Sweden)

    Prasad Chitra

    2006-09-01

    Full Text Available Abstract CHARGE syndrome was initially defined as a non-random association of anomalies (Coloboma, Heart defect, Atresia choanae, Retarded growth and development, Genital hypoplasia, Ear anomalies/deafness. In 1998, an expert group defined the major (the classical 4C's: Choanal atresia, Coloboma, Characteristic ears and Cranial nerve anomalies and minor criteria of CHARGE syndrome. Individuals with all four major characteristics or three major and three minor characteristics are highly likely to have CHARGE syndrome. However, there have been individuals genetically identified with CHARGE syndrome without the classical choanal atresia and coloboma. The reported incidence of CHARGE syndrome ranges from 0.1–1.2/10,000 and depends on professional recognition. Coloboma mainly affects the retina. Major and minor congenital heart defects (the commonest cyanotic heart defect is tetralogy of Fallot occur in 75–80% of patients. Choanal atresia may be membranous or bony; bilateral or unilateral. Mental retardation is variable with intelligence quotients (IQ ranging from normal to profound retardation. Under-development of the external genitalia is a common finding in males but it is less apparent in females. Ear abnormalities include a classical finding of unusually shaped ears and hearing loss (conductive and/or nerve deafness that ranges from mild to severe deafness. Multiple cranial nerve dysfunctions are common. A behavioral phenotype for CHARGE syndrome is emerging. Mutations in the CHD7 gene (member of the chromodomain helicase DNA protein family are detected in over 75% of patients with CHARGE syndrome. Children with CHARGE syndrome require intensive medical management as well as numerous surgical interventions. They also need multidisciplinary follow up. Some of the hidden issues of CHARGE syndrome are often forgotten, one being the feeding adaptation of these children, which needs an early aggressive approach from a feeding team. As the child

  7. Charging dynamics of dopants in helium nanoplasmas

    OpenAIRE

    Heidenreich, Andreas; Grüner, Barbara; Schomas, Dominik; Stienkemeier, Frank; Krishnan, Siva Rama; Mudrich, Marcel

    2016-01-01

    We present a combined experimental and theoretical study of the charging dynamics of helium nanodroplets doped with atoms of different species and irradiated by intense near-infrared (NIR) laser pulses (

  8. Coulomb crystallization of highly charged ions

    National Research Council Canada - National Science Library

    Schmöger, L; Versolato, O O; Schwarz, M; Kohnen, M; Windberger, A; Piest, B; Feuchtenbeiner, S; Pedregosa-Gutierrez, J; Leopold, T; Micke, P; Hansen, A K; Baumann, T M; Drewsen, M; Ullrich, J; Schmidt, P O; López-Urrutia, J R Crespo

    2015-01-01

    Control over the motional degrees of freedom of atoms, ions, and molecules in a field-free environment enables unrivalled measurement accuracies but has yet to be applied to highly charged ions (HCIs...

  9. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-01-22

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

  10. Closing the circle on the splitting of the atom: The environmental legacy of nuclear weapons production in the United States and what the Department of Energy is doing about it

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-01-01

    In the grand scheme of things we are a little more than halfway through the cycle of splitting the atom for weapons purposes. If we visualize this historic cycle as the full sweep of a clockface, at zero hour we would find the first nuclear chain reaction by Enrico Fermi, followed immediately by the Manhattan Project and the explosion of the first atomic bombs. From two o`clock until five, the United States built and ran a massive industrial complex that produced tens of thousands of nuclear weapons. At half past, the Cold War ended, and the United States shut down most of its nuclear weapons factories. The second half of this cycle involves dealing with the waste and contamination from nuclear weapons production - a task that had, for the most part, been postponed into the indefinite future. That future is now upon us. Dealing with the environmental legacy of the Cold War is in many ways as big a challenge for us today as the building of the atomic bomb was for the Manhattan Project pioneers in the 1940s. Our challenges are political and social as well as technical, and we are meeting those challenges. We are reducing risks, treating wastes, developing new technologies, and building democratic institutions for a constructive debate on our future course.

  11. Electric field imaging of single atoms

    Science.gov (United States)

    Shibata, Naoya; Seki, Takehito; Sánchez-Santolino, Gabriel; Findlay, Scott D.; Kohno, Yuji; Matsumoto, Takao; Ishikawa, Ryo; Ikuhara, Yuichi

    2017-01-01

    In scanning transmission electron microscopy (STEM), single atoms can be imaged by detecting electrons scattered through high angles using post-specimen, annular-type detectors. Recently, it has been shown that the atomic-scale electric field of both the positive atomic nuclei and the surrounding negative electrons within crystalline materials can be probed by atomic-resolution differential phase contrast STEM. Here we demonstrate the real-space imaging of the (projected) atomic electric field distribution inside single Au atoms, using sub-Å spatial resolution STEM combined with a high-speed segmented detector. We directly visualize that the electric field distribution (blurred by the sub-Å size electron probe) drastically changes within the single Au atom in a shape that relates to the spatial variation of total charge density within the atom. Atomic-resolution electric field mapping with single-atom sensitivity enables us to examine their detailed internal and boundary structures. PMID:28555629

  12. Electric field imaging of single atoms.

    Science.gov (United States)

    Shibata, Naoya; Seki, Takehito; Sánchez-Santolino, Gabriel; Findlay, Scott D; Kohno, Yuji; Matsumoto, Takao; Ishikawa, Ryo; Ikuhara, Yuichi

    2017-05-30

    In scanning transmission electron microscopy (STEM), single atoms can be imaged by detecting electrons scattered through high angles using post-specimen, annular-type detectors. Recently, it has been shown that the atomic-scale electric field of both the positive atomic nuclei and the surrounding negative electrons within crystalline materials can be probed by atomic-resolution differential phase contrast STEM. Here we demonstrate the real-space imaging of the (projected) atomic electric field distribution inside single Au atoms, using sub-Å spatial resolution STEM combined with a high-speed segmented detector. We directly visualize that the electric field distribution (blurred by the sub-Å size electron probe) drastically changes within the single Au atom in a shape that relates to the spatial variation of total charge density within the atom. Atomic-resolution electric field mapping with single-atom sensitivity enables us to examine their detailed internal and boundary structures.

  13. 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...

  14. Charged Leptons

    CERN Document Server

    Albrecht, J; Babu, K; Bernstein, R H; Blum, T; Brown, D N; Casey, B C K; Cheng, C -h; Cirigliano, V; Cohen, A; Deshpande, A; Dukes, E C; Echenard, B; Gaponenko, A; Glenzinski, D; Gonzalez-Alonso, M; Grancagnolo, F; Grossman, Y; Harnik, R; Hitlin, D G; Kiburg, B; Knoepfe, K; Kumar, K; Lim, G; Lu, Z -T; McKeen, D; Miller, J P; Ramsey-Musolf, M; Ray, R; Roberts, B L; Rominsky, M; Semertzidis, Y; Stoeckinger, D; Talman, R; Van De Water, R; Winter, P

    2013-01-01

    This is the report of the Intensity Frontier Charged Lepton Working Group of the 2013 Community Summer Study "Snowmass on the Mississippi", summarizing the current status and future experimental opportunities in muon and tau lepton studies and their sensitivity to new physics. These include searches for charged lepton flavor violation, measurements of magnetic and electric dipole moments, and precision measurements of the decay spectrum and parity-violating asymmetries.

  15. Thermodynamic Evaluation of Reaction Abilities of Structural Units in Fe-O Binary Melts Based on the Atom-Molecule Coexistence Theory

    Science.gov (United States)

    Yang, Xue-min; Li, Jin-yan; Wei, Meng-fang; Zhang, Jian

    2016-02-01

    A thermodynamic model for calculating the mass action concentrations Ni of structural units in Fe-O binary melts based on the atom-molecule coexistence theory, i.e., AMCT- Ni model, has been developed and verified to be valid through comparing with the calculated activities a_{R,i} of both O and Fe over a temperature range from 1833 K to 1973 K (1560 °C to 1700 °C). Moreover, activity coefficients γ_{O} or f_{{%,O} or f_{H,O} of O coupled with activity a_{R,O} or a_{%, O} or a_{H,O} of O and the corresponding first-order activity interaction coefficient \\varepsilon_{O}^{O} or e_{O}^{O} or h_{O}^{O} of O to O have also been determined by the developed AMCT- Ni model and verified to be credible. In addition, the molar mixing thermodynamic properties of Fe-O binary melts have been determined to be accurate. Values of the calculated mass action concentration N_{Fe} of free Fe are in good agreement with results of the calculated activity a_{R,Fe} of Fe relative to pure liquid Fe(l) as standard state in Fe-O binary melts. The calculated mass action concentration N_{O} of free O has a closely corresponding relationship with the calculated activity a_{R,O} of O relative to ideal O2 at 101,325 Pa as standard state in Fe-O binary melts. However, values of the calculated mass action concentration N_{O} of free O are much greater than results of the calculated activity a_{R,O} of O in Fe-O binary melts. The converted mass action concentration N_{O}^' of total O relative to ideal O2 at 101,325 Pa as standard state can be obtained through transferring standard state of the calculated mass action concentration N_{O} of free O. The converted mass action concentration N_{O}^' of total O or the converted activity a_{{R,O}^{AMCT} of O can well be matched with the calculated activity a_{R,O} of O in Fe-O binary melts. Although the obtained expression of first-order activity interaction coefficient \\varepsilon_{O}^{O} or e_{O}^{O} or h_{O}^{O} by the developed AMCT- Ni model for

  16. A novel method based solely on FPGA units enabling measurement of time and charge of analog signals in Positron Emission Tomography

    CERN Document Server

    Pałka, M; Białas, P; Czerwiński, E; Kapłon, Ł; Kochanowski, A; Korcyl, G; Kowal, J; Kowalski, P; Kozik, T; Krzemień, W; Molenda, M; Moskal, P; Niedźwiecki, Sz; Pawlik, M; Raczyński, L; Rudy, Z; Salabura, P; Sharma, N G; Silarski, M; Słomski, A; Smyrski, J; Strzelecki, A; Wiślicki, W; Zieliński, M; Zoń, N

    2013-01-01

    This article presents a novel technique for precise measurement of time and charge based solely on FPGA (Field Programmable Gate Array) device and few satellite discrete electronic components used in Positron Emission Tomography (PET). Described approach simplifies electronic circuits, reduces the power consumption, lowers costs, merges front-end electronics with digital electronics and also makes more compact final design. Furthermore, it allows to measure time when analog signals cross a reference voltage at different threshold levels with a very high precision of $\\sim$ 10ps (rms) and thus enables sampling of signals in a voltage domain.

  17. Energy from the Atom.

    Science.gov (United States)

    Smith, Patricia L.

    This curriculum guide was written to supplement fifth and sixth grade science units on matter and energy. It was designed to provide more in-depth material on the atom. The first part, "Teacher Guide," contains background information, biographical sketches of persons in the history of nuclear energy, vocabulary, answer sheets, management sheets…

  18. A kilobyte rewritable atomic memory

    Science.gov (United States)

    Kalff, F. E.; Rebergen, M. P.; Fahrenfort, E.; Girovsky, J.; Toskovic, R.; Lado, J. L.; Fernández-Rossier, J.; Otte, A. F.

    2016-11-01

    The advent of devices based on single dopants, such as the single-atom transistor, the single-spin magnetometer and the single-atom memory, has motivated the quest for strategies that permit the control of matter with atomic precision. Manipulation of individual atoms by low-temperature scanning tunnelling microscopy provides ways to store data in atoms, encoded either into their charge state, magnetization state or lattice position. A clear challenge now is the controlled integration of these individual functional atoms into extended, scalable atomic circuits. Here, we present a robust digital atomic-scale memory of up to 1 kilobyte (8,000 bits) using an array of individual surface vacancies in a chlorine-terminated Cu(100) surface. The memory can be read and rewritten automatically by means of atomic-scale markers and offers an areal density of 502 terabits per square inch, outperforming state-of-the-art hard disk drives by three orders of magnitude. Furthermore, the chlorine vacancies are found to be stable at temperatures up to 77 K, offering the potential for expanding large-scale atomic assembly towards ambient conditions.

  19. Weber's planetary model of the atom

    Energy Technology Data Exchange (ETDEWEB)

    Koch Torres Assis, Andre; Wiederkehr, Karl Heinrich; Wolfschmidt, Gudrun

    2011-07-01

    Known is Wilhelm Weber together with Gaussfor the creation of the absolute measurement systems, foundation for the contemporary Si units. Here Weber's atomic model, originated around 1860, is presented.With the triumph of the field physics and the short-range interaction theory (Faraday, Maxwell, Heinrich Hertz) all to fastly the older electrodynamics was put as superseeded long-range interaction theory ad acta. Just at the end of the 19th century the idea of a substantial, atomistic structure of electricity (H. A. Lorentz, J. J. Thomson) had is way. On the base of Ampere's hypothesis of the molecular currents in Weber's atomic model electrical particles with electric charge and very small mass circulate around a ponderable atom or molecule, which carries also electrical charge. These circulating particles excite according to Weber in the ether light waves of constant frequency. The similarity with Bohr's atomic model - apart from the quantum conditions and quantum jumps - is amazing. Energetic consideration in the emission of the light waves Weber indeed not yet made. In the foundation of metal electronics Weber also started from Ampere's molecular currents. If voltage is put on the conductor ballistic motions of electrical particles result, which arrive so from the effective sphere of a ponderable atom in the effective sphere of a neighbouring atom. Based on these ideas then Riecke, Drude, and H. A. Lorentz created then the classical electron theory of the metals. Sommerfeld took up again the idea under usage of the quantum theory come into use, and solid-state physics began.

  20. Wireless power transmission for battery charging

    Energy Technology Data Exchange (ETDEWEB)

    Mi, Chris; Li, Siqi; Nguyen, Trong-Duy; Wang, Junhua; Li, Jiangui; Li, Weihan; Xu, Jun

    2016-11-15

    A wireless power transmission system is provided for high power applications. The power transmission system is comprised generally of a charging unit configured to generate an alternating electromagnetic field and a receive unit configured to receive the alternating electromagnetic field from the charging unit. The charging unit includes a power source; an input rectifier; an inverter; and a transmit coil. The transmit coil has a spirangle arrangement segmented into n coil segments with capacitors interconnecting adjacent coil segments. The receive unit includes a receive coil and an output rectifier. The receive coil also has a spirangle arrangement segmented into m coil segments with capacitors interconnecting adjacent coil segments.

  1. Electrostatic charges generated on aerosolisation of dispersions

    CERN Document Server

    Wang, Y

    2001-01-01

    In responding to the international community's agreement of phasing out chlorofluorocarbon (CFC) propellants by the year 2000, hydrofluoroalkane (HFA) has been chosen to replace CFCs. Intensive investigations related to the new propellant products have been carried out. Aerosol electrostatics is one of the topics investigated. To understand and subsequently control the charging processes is the motive of the research reported here. To help elucidate the complex charging process occurring naturally during atomization of liquids from pressurised Metered Dose Inhalers (pMDIs), it has been broken down into a sequence of related, simpler sub processes-drop charging, streaming current charging (coarse spray), splashing charging and fine spray charging. Our initial studies are of single drops forming at and breaking away from the tips of capillary tubes. The drop forming processes are so slow that any hydrodynamic effect can be dismissed. Then the charge on the drop is measured. It is found that the charge on water ...

  2. Exploring Changes in Interagency Collaboration Following AIDS United's Positive Charge: A Five-Site HIV Linkage and Retention in Care Program

    Science.gov (United States)

    Jain, Kriti M.; Maulsby, Cathy; Kinsky, Suzanne; Khosla, Nidhi; Charles, Vignetta; Riordan, Maura; Holtgrave, David R.

    2016-01-01

    Background: Many out-of-care people living with HIV have unmet basic needs and are served by loosely connected agencies. Prior research suggests that increasing agencies' coordination may lead to higher quality and better coordinated care. This study examines four U.S. interagency networks in AIDS United's HIV linkage and retention in care…

  3. Introduction to Atomic Structure: Demonstrations and Labs.

    Science.gov (United States)

    Ciparick, Joseph D.

    1988-01-01

    Demonstrates a variety of electrical phenomena to help explain atomic structure. Topics include: establishing electrical properties, electrochemistry, and electrostatic charges. Recommends demonstration equipment needed and an explanation of each. (MVL)

  4. Total and self-energies beyond LDA and GGA: exact-exchange, GW and MP2 united by numeric atom-centered orbitals

    Energy Technology Data Exchange (ETDEWEB)

    Sanfilippo, Andrea; Ren, Xinguo; Tkatchenko, Alexandre; Blum, Volker; Reuter, Karsten; Scheffler, Matthias [Fritz-Haber-Institut, Berlin (Germany); Rinke, Patrick [Fritz-Haber-Institut, Berlin (Germany); University of California, Santa Barbara, CA (United States)

    2008-07-01

    Well known deficiencies of present-day exchange-correlation functionals in density-functional theory (DFT) comprise the spurious self-interaction, the absence of non-local correlation (van der Waals, image interactions), and the absence of the derivative discontinuity with respect to changes in the electron number. We present a unified framework to overcome these deficiencies by many-body perturbation theory in the bare (Hartree-Fock,MP2) and the screened Coulomb interaction (Hedin's GW approximation). Using numeric atomic-centered orbitals as basis sets, the efficiency of our formulation relies on the representation of intermediate quantities like the polarizability, and bare and screened Coulomb potentials by a second, auxiliary set of atom-centered basis functions. For an extended set of finite systems spanning individual atoms, small molecules (water dimer, methane, silane, benzene), metal clusters (Na{sub n}), and biomolecules (alanine) we demonstrate that our implementation in the new DFT code FHI-aims is significantly more efficient than existing formulations based on traditional plane wave or Gaussian basis sets.

  5. Existence of magnetic charge

    Science.gov (United States)

    Akers, David

    1990-10-01

    A status report is presented on the existence of quarks carrying the Dirac unit of magnetic charge g = (137/2) e. The Paschen-Back effect in dyonium is discussed. From the dyonium model, Akers predicted the existence of a new η meson at 1814 MeV with I G(JPC) = 0+(0-+). Experimental evidence now confirms the existence of the meson resonance.

  6. Assembling hierarchical cluster solids with atomic precision.

    Science.gov (United States)

    Turkiewicz, Ari; Paley, Daniel W; Besara, Tiglet; Elbaz, Giselle; Pinkard, Andrew; Siegrist, Theo; Roy, Xavier

    2014-11-12

    Hierarchical solids created from the binary assembly of cobalt chalcogenide and iron oxide molecular clusters are reported. Six different molecular clusters based on the octahedral Co6E8 (E = Se or Te) and the expanded cubane Fe8O4 units are used as superatomic building blocks to construct these crystals. The formation of the solid is driven by the transfer of charge between complementary electron-donating and electron-accepting clusters in solution that crystallize as binary ionic compounds. The hierarchical structures are investigated by single-crystal X-ray diffraction, providing atomic and superatomic resolution. We report two different superstructures: a superatomic relative of the CsCl lattice type and an unusual packing arrangement based on the double-hexagonal close-packed lattice. Within these superstructures, we demonstrate various compositions and orientations of the clusters.

  7. United States History Simulations, 1925-1964: The Scopes Trial, Dropping the Atomic Bomb on Japan, United States versus Alger Hiss, Mississippi--Summer 1964. ETC Simulations Number Three.

    Science.gov (United States)

    Hostrop, Richard W.

    This booklet provides instructions for simulation and role play of historical events in U.S. history from 1925-1964. Included for student research and participation are: the Scopes trial in Tennessee involving supporters of the teaching of evolution in the schools and of creationism; the decision to drop the atomic bomb on Japan ending World War…

  8. Point charges optimally placed to represent the multipole expansion of charge distributions.

    Directory of Open Access Journals (Sweden)

    Ramu Anandakrishnan

    Full Text Available We propose an approach for approximating electrostatic charge distributions with a small number of point charges to optimally represent the original charge distribution. By construction, the proposed optimal point charge approximation (OPCA retains many of the useful properties of point multipole expansion, including the same far-field asymptotic behavior of the approximate potential. A general framework for numerically computing OPCA, for any given number of approximating charges, is described. We then derive a 2-charge practical point charge approximation, PPCA, which approximates the 2-charge OPCA via closed form analytical expressions, and test the PPCA on a set of charge distributions relevant to biomolecular modeling. We measure the accuracy of the new approximations as the RMS error in the electrostatic potential relative to that produced by the original charge distribution, at a distance 2x the extent of the charge distribution--the mid-field. The error for the 2-charge PPCA is found to be on average 23% smaller than that of optimally placed point dipole approximation, and comparable to that of the point quadrupole approximation. The standard deviation in RMS error for the 2-charge PPCA is 53% lower than that of the optimal point dipole approximation, and comparable to that of the point quadrupole approximation. We also calculate the 3-charge OPCA for representing the gas phase quantum mechanical charge distribution of a water molecule. The electrostatic potential calculated by the 3-charge OPCA for water, in the mid-field (2.8 Å from the oxygen atom, is on average 33.3% more accurate than the potential due to the point multipole expansion up to the octupole order. Compared to a 3 point charge approximation in which the charges are placed on the atom centers, the 3-charge OPCA is seven times more accurate, by RMS error. The maximum error at the oxygen-Na distance (2.23 Å is half that of the point multipole expansion up to the octupole

  9. Atomic physics

    CERN Document Server

    Born, Max

    1989-01-01

    The Nobel Laureate's brilliant exposition of the kinetic theory of gases, elementary particles, the nuclear atom, wave-corpuscles, atomic structure and spectral lines, electron spin and Pauli's principle, quantum statistics, molecular structure and nuclear physics. Over 40 appendices, a bibliography, numerous figures and graphs.

  10. Atomic Calligraphy

    Science.gov (United States)

    Imboden, Matthias; Pardo, Flavio; Bolle, Cristian; Han, Han; Tareen, Ammar; Chang, Jackson; Christopher, Jason; Corman, Benjamin; Bishop, David

    2013-03-01

    Here we present a MEMS based method to fabricate devices with a small number of atoms. In standard semiconductor fabrication, a large amount of material is deposited, after which etching removes what is not wanted. This technique breaks down for structures that approach the single atom limit, as it is inconceivable to etch away all but one atom. What is needed is a bottom up method with single or near single atom precision. We demonstrate a MEMS device that enables nanometer position controlled deposition of gold atoms. A digitally driven plate is swept as a flux of gold atoms passes through an aperture. Appling voltages on four comb capacitors connected to the central plate by tethers enable nanometer lateral precision in the xy plane over 15x15 sq. microns. Typical MEMS structures have manufacturing resolutions on the order of a micron. Using a FIB it is possible to mill apertures as small as 10 nm in diameter. Assuming a low incident atomic flux, as well as an integrated MEMS based shutter with microsecond response time, it becomes possible to deposit single atoms. Due to their small size and low power consumption, such nano-printers can be mounted directly in a cryogenic system at ultrahigh vacuum to deposit clean quench condensed metallic structures.

  11. From heavy ions to exotic atoms

    OpenAIRE

    Indelicato, Paul; Trassinelli, Martino

    2005-01-01

    We review a number of experiments and theoretical calculations on heavy ions and exotic atoms, which aim at providing informations on fundamental interactions. Among those are propositions of experiments for parity violation measurements in heavy ions and high-precision mesurements of He-like transition energies in highly charged ions. We also describe recent experiments on pionic atoms, that make use of highly-charged ion transitions to obtain accurate measurements of strong interaction shif...

  12. From heavy ions to exotic atoms

    OpenAIRE

    Indelicato, Paul; Trassinelli, Martino

    2005-01-01

    We review a number of experiments and theoretical calculations on heavy ions and exotic atoms, which aim at providing informations on fundamental interactions. Among those are propositions of experiments for parity violation measurements in heavy ions and high-precision mesurements of He-like transition energies in highly charged ions. We also describe recent experiments on pionic atoms, that make use of highly-charged ion transitions to obtain accurate measurements of strong interaction shif...

  13. A self-charging power unit by integration of a textile triboelectric nanogenerator and a flexible lithium-ion battery for wearable electronics.

    Science.gov (United States)

    Pu, Xiong; Li, Linxuan; Song, Huanqiao; Du, Chunhua; Zhao, Zhengfu; Jiang, Chunyan; Cao, Guozhong; Hu, Weiguo; Wang, Zhong Lin

    2015-04-17

    A novel integrated power unit realizes both energy harvesting and energy storage by a textile triboelectric nanogenerator (TENG)-cloth and a flexible lithium-ion battery (LIB) belt, respectively. The mechanical energy of daily human motion is converted into electricity by the TENG-cloth, sustaining the energy of the LIB belt to power wearable smart electronics. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Microscopy system of atomic force based on a digital optical reading unit and a buzzer-scanner; Sistema de microscopia de fuerza atomica basada en una unidad de lectura optica digital y un escaner-zumbador

    Energy Technology Data Exchange (ETDEWEB)

    Dabirian, R.; Loza M, D. [Universidad de las Fuerzas Armadas-ESPE, Departamento de Ciencias de la Energia y Mecanica, Sangolqui (Ecuador); Wang, W. M.; Hwu, E. T., E-mail: whoand@gmail.com [Academia Sinica, Institute of Physics, Taipei, 11529 Taiwan (China)

    2015-07-01

    An astigmatic detection system (Ads) based on a compact disk/digital-versatile-disk (Cd-DVD) astigmatic optical pickup unit is presented. It can achieve a resolution better than 0.3 nm in detection of the vertical displacement and is able to detect the two-dimensional angular tilt of the object surface. Furthermore, a novel scanner design actuated by piezoelectric disk buzzers is presented. The scanner is composed of a quad-rod actuation structure and several piezoelectric disks. It can be driven directly with low-voltage and low-current sources, such as analogue outputs of a data acquisition card and enables a sufficient scanning range of up to μm. In addition, an economic, high-performance streamlined atomic force microscopy (AFM) was constructed, using the buzzer-scanner to move the sample relative to the probe, and using a Cd/DVD optical pickup unit to detect the mechanical resonance of a micro fabricated cantilever. The performance of the AFM is evaluated. The high sensitivity and high bandwidth of the detection system makes the equipment suitable for characterizing nano scale elements. An AFM using our detection system for detecting the deflection of micro fabricated cantilevers can resolve individual atomic steps on graphite surfaces. (Author)

  15. Electrostatic atomization: Effect of electrode materials on electrostatic atomizer performance

    Science.gov (United States)

    Sankaran, Abhilash; Staszel, Christopher; Kashir, Babak; Perri, Anthony; Mashayek, Farzad; Yarin, Alexander

    2016-11-01

    Electrostatic atomization was studied experimentally with a pointed electrode in a converging nozzle. Experiments were carried out on poorly conductive canola oil where it was observed that electrode material may affect charge transfer. This points at the possible faradaic reactions that can occur at the surfaces of the electrodes. The supply voltage is applied to the sharp electrode and the grounded nozzle body constitutes the counter-electrode. The charge transfer is controlled by the electrochemical reactions on both the electrodes. The electrical performance study of the atomizer issuing a charged oil jet was conducted using three different nozzle body materials - brass, copper and stainless steel. Also, two sharp electrode materials - brass and stainless steel - were tested. The experimental results revealed that both the nozzle body material, as well as the sharp electrode material affected the spray and leak currents. Moreover, the effect of the sharp electrode material is quite significant. This research is supported by NSF Grant 1505276.

  16. c(4 × 2) and related structural units on the SrTiO3(001) surface: scanning tunneling microscopy, density functional theory, and atomic structure.

    Science.gov (United States)

    Becerra-Toledo, A E; Marshall, M S J; Castell, M R; Marks, L D

    2012-06-07

    Density functional theory is used to simulate high-bias, constant-current scanning tunneling micrographs for direct comparison with experimental images. Coupled to previous spectroscopic data, these simulations are used to determine the atomic structure of Ti-rich nanostructures on strontium titanate (001) surfaces. These nanostructures have three consecutive TiO(x) surface layers and exploit the distinctive structural motif of the c(4 × 2) reconstruction as their main building block. A structural model of a characteristic triline defect is also proposed.

  17. Korean atomic bomb victims.

    Science.gov (United States)

    Sasamoto, Yukuo

    2009-01-01

    After colonizing Korea, Japan invaded China, and subsequently initiated the Pacific War against the United States, Britain, and their allies. Towards the end of the war, U.S. warplanes dropped atomic bombs on Hiroshima and Nagasaki, which resulted in a large number of Koreans who lived in Hiroshima and Nagasaki suffering from the effects of the bombs. The objective of this paper is to examine the history of Korea atomic bomb victims who were caught in between the U.S., Japan, the Republic of Korea (South Korea) and the Democratic People's Republic of Korea (North Korea).

  18. Operational accidents and radiation exposure experience within the United States Atomic Energy Commission, 1943--1975. [AEC health and safety during first 32 years

    Energy Technology Data Exchange (ETDEWEB)

    1975-01-01

    The occupational injury and fatality experience during 32 years of the development of the atomic energy industry under the direction of the Atomic Energy Commission (AEC) and its predecessor, the Manhattan Engineering District, is reviewed. Data are included on the cause of all accidents, including fires and transportation accidents, and the cost of AEC property damage. Fatalities of AEC and contractor personnel from all causes during the 32-year period totaled 321, of which 184 occurred in construction; 121 in AEC operations such as production, research, and services; and 16 in Government functions. There were 19,225 lost-time injuries attributable to all accidental causes, or a 32-year frequency rate of 2.75 based on the number of injuries per million man-hours. There were six deaths attributable to nuclear causes, thee of which were due to blast and flying missiles and three caused by whole-body radiation exposure. Forty-one workers were involved in lost-time radiation accidents, of whom 26 showed clinical manifestations attributable to radiation, resulting in permanent partial-disability of three workers and the loss of a digit by four workers, while the others did not develop evidence of radiation injury. (CH)

  19. Theory and applications of fluctuating-charge models

    CERN Document Server

    Chen, Jiahao

    2010-01-01

    Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are minimally parameterized, with parameters corresponding to the chemically important concepts of electronegativities and chemical hardness. However, they are known to overestimate charge transfer for widely separated atoms, leading to qualitative errors in the predicted charge distribution and exaggerated electrostatic properties. We present the charge transfer with polarization current equilibration (QTPIE) model, which solves this problem by introducing distance-dependent electronegativities. A graph-theoretic analysis of the topology of charge transfer allows us to relate the fundamental quantities of charge transfer back to the more familiar variables that represent atomic partial charges. This allows us to formulate a unified theoretical framework for fluctuating-charge mo...

  20. Fractional Charge Definitions and Conditions

    Energy Technology Data Exchange (ETDEWEB)

    Goldhaber, A.S.

    2004-06-04

    Fractional charge is known through theoretical and experimental discoveries of isolable objects carrying fractions of familiar charge units--electric charge Q, spin S, and the difference of baryon and lepton numbers B-L. With a few simple assumptions all these effects may be described using a generalized version of charge renormalization for locally conserved charges, in which medium correlations yield familiar adiabatic, continuous renormalization, or sometimes nonadiabatic, discrete renormalization. Fractional charges may be carried by fundamental particles or fundamental solitons. Either picture works for the simplest fractional-quantum-Hall-effect quasiholes, though the particle description is far more general. The only known fundamental solitons in three or fewer space dimensions d are the kink (d = 1), the vortex (d = 2), and the magnetic monopole (d = 3). Further, for a charge not intrinsically coupled to the topological charge of a soliton, only the kink and the monopole may carry fractional values. The same reasoning enforces fractional values of B-L for electrically charged elementary particles.

  1. Screening constant by unit nuclear charge calculations of resonance energies and widths of the 3pns 1,3P° and 3pnd 1P° Rydberg series of Mg-like (Z=13-26) ions

    Science.gov (United States)

    Khatri, Indu; Goyal, Arun; Diouldé Ba, Mamadou; Faye, Maurice; Sow, Malick; Sakho, Ibrahima; Singh, A. K.; Mohan, Man; Wagué, Ahmadou

    2017-01-01

    Resonance energies and total natural width of the 3pns 1P° and 3pnd 1P° Rydberg series of Mg-like (Z=13-26) ions are reported. Resonance energies of the Mg-like Al+ belonging to the 3pns 3P°→ 2 p63 p 1/2 0 2P and 3pns 3P°→ 2 p63 p3/2 0 3P transitions are also tabulated. The calculations are made in the framework of the Screening constant by unit nuclear charge (SCUNC) formalism. Excellent agreements between experiments at ALS and R-matrix calculations are obtained for both 3pns 1,3P° and 3pnd 1P° Rydberg series of the Mg-like Al+ ions. The present results for Mg-like Si2+, S4+, Cl5+, and Ar6+, compared with the only existing R-matrix calculations indicate lack of accuracy in the Mg-like Si2+ data obtained from noniterative formulation of the eigenchannel R-matrix method. New precise data for Mg-like P3+, K7+, Ca8+, Sc9+, Ti10+, V11+, Cr12+, Mn13+, and Fe14+ ions are presented as useful guidelines for investigators focusing their challenge on the Photoionization of Mg-like heavy charged ions in connection with their application in laboratory, astrophysics, and plasma physics.

  2. Photoionization study of Ne-like K9+, Ca10+, Sc11+, Ti12+, V13+, Cr14+, Mn15+, and Fe16+ ions using the screening constant by unit nuclear charge method

    Science.gov (United States)

    Goyal, Arun; Khatri, Indu; Sow, Malick; Sakho, Ibrahima; Aggarwal, Sunny; Singh, A. K.; Mohan, Man

    2016-08-01

    Photoionization of the 2s22p6 (1S0) ground state of the Ne-like (Z=19-29) ions is presented in this paper. Resonance energies and total natural width of the 2s2p6np 1P series of the Ne-like K9+, Ca10+, Sc11+, Ti12+, V13+, Cr14+, Mn15+, and Fe16+are reported. All the calculations are made using the Screening constant by unit nuclear charge (SCUNC) formalism. New data for Ne-like K9+, Sc11+, Ti12+, V13+, Cr14+, and Mn15+ions are tabulated. Good agreements are found with available literature data.

  3. Kinetic Atom.

    Science.gov (United States)

    Wilson, David B.

    1981-01-01

    Surveys the research of scientists like Joule, Kelvin, Maxwell, Clausius, and Boltzmann as it comments on the basic conceptual issues involved in the development of a more precise kinetic theory and the idea of a kinetic atom. (Author/SK)

  4. Fission of Multiply Charged Alkali Clusters

    Science.gov (United States)

    Barnett, Robert N.; Yannouleas, Constantine; Landman, Uzi

    2001-03-01

    We use ab-initio molecular dynamics simulations to investigate the fission of multiply charged pure and mixed alkali clusters. Positive (+2 to +4) clusters of up to 30 atoms are considered. The clusters are initially equilibrated with a charge of +1 or +2 (depending on size) and at temperatures of 150 to 800 K. subsequently the clusters are further ionized and their evolution is followed. For doubly charged clusters binary fission occurs, while higher charged clusters fission through ternary or quaternary channels. The most common occurrence is the emission of a singly charged 3-atom cluster, which may occur repeatedly until the remaining cluster is stable. The dynamics of the fission process is discussed, and the results are compared with experiments and with the predictions of the liquid-drop and shell-corrected jellium models.

  5. Atoms and Molecules Interacting with Light

    Science.gov (United States)

    van der Straten, Peter; Metcalf, Harold

    2016-02-01

    Part I. Atom-Light Interaction: 1. The classical physics pathway; Appendix 1.A. Damping force on an accelerating charge; Appendix 1.B. Hanle effect; Appendix 1.C. Optical tweezers; 2. Interaction of two-level atoms and light; Appendix 2.A. Pauli matrices for motion of the bloch vector; Appendix 2.B. The Ramsey method; Appendix 2.C. Echoes and interferometry; Appendix 2.D. Adiabatic rapid passage; Appendix 2.E Superposition and entanglement; 3. The atom-light interaction; Appendix 3.A. Proof of the oscillator strength theorem; Appendix 3.B. Electromagnetic fields; Appendix 3.C. The dipole approximation; Appendix 3.D. Time resolved fluorescence from multi-level atoms; 4. 'Forbidden' transitions; Appendix 4.A. Higher order approximations; 5. Spontaneous emission; Appendix 5.A. The quantum mechanical harmonic oscillator; Appendix 5.B. Field quantization; Appendix 5.C. Alternative theories to QED; 6. The density matrix; Appendix 6.A. The Liouville-von Neumann equation; Part II. Internal Structure: 7. The hydrogen atom; Appendix 7.A. Center-of-mass motion; Appendix 7.B. Coordinate systems; Appendix 7.C. Commuting operators; Appendix 7.D. Matrix elements of the radial wavefunctions; 8. Fine structure; Appendix 8.A. The Sommerfeld fine-structure constant; Appendix 8.B. Measurements of the fine structure 9. Effects of the nucleus; Appendix 9.A. Interacting magnetic dipoles; Appendix 9.B. Hyperfine structure for two spin =2 particles; Appendix 9.C. The hydrogen maser; 10. The alkali-metal atoms; Appendix 10.A. Quantum defects for the alkalis; Appendix 10.B. Numerov method; 11. Atoms in magnetic fields; Appendix 11.A. The ground state of atomic hydrogen; Appendix 11.B. Positronium; Appendix 11.C. The non-crossing theorem; Appendix 11.D. Passage through an anticrossing: Landau-Zener transitions; 12. Atoms in electric fields; 13. Rydberg atoms; 14. The helium atom; Appendix 14.A. Variational calculations; Appendix 14.B. Detail on the variational calculations of the ground state

  6. Multizone Artillery Propelling Charge Studies

    Science.gov (United States)

    1983-05-01

    PROJECT, TASK AREA 4 WORK UNIT NUMBERS IL162618AH80 11. CONTROLLING OFFICE NAME AND ADDRESS US Army Armament Research & Development Command...are affected by the many interrelated components comprising the charge. We have identified areas of concern for bagged multizone charges; studies...B. Brodman DRDAP-LCB-I, D. Spring DRDAR-LCE, R. Walker DRDAR-LCU-CT E. Barrleres R. Davitt DRDAR-CLU-CV C.Mandala E. Moore DRDAR-LCM-E S

  7. Holography, charge and baryon asymmetry

    CERN Document Server

    Mongan, T R

    2009-01-01

    The holographic principle indicates the finite number of bits of information available on the particle horizon describes all physics within the horizon. Linking information on the horizon with Standard Model particles requires a holographic model describing constituents (preons) of Standard Model particles in terms of bits of information on the horizon. Standard Model particles have charges 0, 1/3, 2/3 or 1 in units of the electron charge e, so bits in a preon model must be identified with fractional charge. Energy must be transferred to change the state of a bit, and labeling the low energy state of a bit e/3n and the high energy state -e/3n amounts to defining electric charge. Any such charged preon model will produce more protons than anti-protons at the time of baryogenesis and require baryon asymmetry. It will also produce more positrons than electrons, as suggested by astrophysical measurements.

  8. Atomic data for fusion

    Energy Technology Data Exchange (ETDEWEB)

    Hunter, H.T.; Kirkpatrick, M.I.; Alvarez, I.; Cisneros, C.; Phaneuf, R.A. (eds.); Barnett, C.F.

    1990-07-01

    This report provides a handbook of recommended cross-section and rate-coefficient data for inelastic collisions between hydrogen, helium and lithium atoms, molecules and ions, and encompasses more than 400 different reactions of primary interest in fusion research. Published experimental and theoretical data have been collected and evaluated, and the recommended data are presented in tabular, graphical and parametrized form. Processes include excitation and spectral line emission, charge exchange, ionization, stripping, dissociation and particle interchange reactions. The range of collision energies is appropriate to applications in fusion-energy research.

  9. Variation of Surface Charge along the Surface of Wool Fibers Assessed by High-Resolution Force Spectroscopy

    Science.gov (United States)

    Zimmerman, Bonnie; Chow, James; Abbott, Albert G.; Ellison, Michael S.; Kennedy, Marian S.; Dean, Delphine

    2011-01-01

    In this study, we have mapped the surface charge of wool fibers using chemically specific high-resolution force spectroscopy in order to better understand the dispersion of amino acids in relation to fiber morphology. The inter-surface forces between standard atomic force microscopy (AFM) probe tips (tip radius ~ 50 nm) functionalized with COOH and NH3 terminated alkanethiol self assembling monolayers and the wool surface were used to estimate the surface charge per unit area using linear Poisson-Boltzmann-based electrostatic double layer theory. The positional measurement of nano-scale surface charge showed a correlation between the surface charge and fiber morphology, indicated that basic amino acids are located near the scale edges. PMID:21866220

  10. Compatibility study towards monolithic self-charging power unit based on all-solid thin-film solar module and battery

    Science.gov (United States)

    Sandbaumhüter, Florian; Agbo, Solomon N.; Tsai, Chih-Long; Astakhov, Oleksandr; Uhlenbruck, Sven; Rau, Uwe; Merdzhanova, Tsvetelina

    2017-10-01

    Aiming at the development of a monolithic integrated all-solid-state self-rechargeable power unit, we perform a V-I characteristics compatibility study for the integration of such a device having a thin-film silicon multi-junction photovoltaic (PV) module and a thin-film solid Li//lithium phosphorus oxynitride//LiCoO2 battery. The battery and PV module are connected to mimic a monolithic module-to-storage cell device and the performance of this device in various temperature conditions has been tested. Few issues regarding the matching of the battery and PV module characteristics are identified for improvement. The concept of the integrated all-solid-state PV-battery solution appears viable especially in three-terminal device configuration.

  11. Atom as a "Dressed" Nucleus

    CERN Document Server

    Kalitvianski, V

    2008-01-01

    It is shown that electrostatic potential of atomic nucleus seen by a fast charged projectile at short distances is quite smeared due to nucleus motion around the atomic center of inertia. For example, the size of positive charge cloud in the Hydrogen ground state is much larger than the proper proton size. It is even bigger for the target atom in an excited state. Therefore the elastic scattering at large angles is generally weaker than the Rutherford one. In other words, the resulting elastic interaction with an atom at short distances is softer than the Colombian one due to a natural cutoff. In addition, the large angle scattering leads to the target atom excitations due to hitting the nucleus (inelastic processes). It is also shown that the Rutherford cross section is in fact the inclusive rather than the elastic one. These results are analogous to the QED ones. The difference and the value of the presented below non relativistic atomic calculations is in non perturbatively (exact) dressing that immediatel...

  12. Penning traps with unitary architecture for storage of highly charged ions.

    Science.gov (United States)

    Tan, Joseph N; Brewer, Samuel M; Guise, Nicholas D

    2012-02-01

    Penning traps are made extremely compact by embedding rare-earth permanent magnets in the electrode structure. Axially-oriented NdFeB magnets are used in unitary architectures that couple the electric and magnetic components into an integrated structure. We have constructed a two-magnet Penning trap with radial access to enable the use of laser or atomic beams, as well as the collection of light. An experimental apparatus equipped with ion optics is installed at the NIST electron beam ion trap (EBIT) facility, constrained to fit within 1 meter at the end of a horizontal beamline for transporting highly charged ions. Highly charged ions of neon and argon, extracted with initial energies up to 4000 eV per unit charge, are captured and stored to study the confinement properties of a one-magnet trap and a two-magnet trap. Design considerations and some test results are discussed.

  13. Penning traps with unitary architecture for storage of highly charged ions

    CERN Document Server

    Tan, Joseph N; Guise, Nicholas D; 10.1063/1.3685246

    2012-01-01

    Penning traps are made extremely compact by embedding rare-earth permanent magnets in the electrode structure. Axially-oriented NdFeB magnets are used in unitary architectures that couple the electric and magnetic components into an integrated structure. We have constructed a two- magnet Penning trap with radial access to enable the use of laser or atomic beams, as well as the collection of light. An experimental apparatus equipped with ion optics is installed at the NIST electron beam ion trap (EBIT) facility, constrained to fit within 1 meter at the end of a horizontal beamline for transporting highly charged ions. Highly charged ions of neon and argon, extracted with initial energies up to 4000 eV per unit charge, are captured and stored to study the confinement properties of a one-magnet trap and a two-magnet trap. Design considerations and some test results are discussed.

  14. Production of antihydrogen via double charge exchange

    Energy Technology Data Exchange (ETDEWEB)

    Muellers, Andreas

    2013-02-01

    Spectroscopy of the 1S-2S transition of antihydrogen confined in a neutral atom trap and comparison with the equivalent spectral line in hydrogen will provide an accurate test of CPT symmetry and the first one in a mixed baryon-lepton system. Also, with neutral antihydrogen atoms, the gravitational interaction between matter and antimatter can be tested unperturbed by the much stronger Coulomb forces. Antihydrogen is regularly produced at CERN's Antiproton Decelerator by three-body-recombination (TBR) of one antiproton and two positrons. The method requires injecting antiprotons into a cloud of positrons, which raises the average temperature of the antihydrogen atoms produced way above the typical 0.5 K trap depths of neutral atom traps. Therefore only very few antihydrogen atoms can be confined at a time. Precision measurements, like laser spectroscopy, will greatly benefit from larger numbers of simultaneously trapped antihydrogen atoms. Therefore, the ATRAP collaboration developed a different production method that has the potential to create much larger numbers of cold, trappable antihydrogen atoms. Positrons and antiprotons are stored and cooled in a Penning trap in close proximity. Laser excited cesium atoms collide with the positrons, forming Rydberg positronium, a bound state of an electron and a positron. The positronium atoms are no longer confined by the electric potentials of the Penning trap and some drift into the neighboring cloud of antiprotons where, in a second charge exchange collision, they form antihydrogen. The antiprotons remain at rest during the entire process, so much larger numbers of trappable antihydrogen atoms can be produced. Laser excitation is necessary to increase the efficiency of the process since the cross sections for charge-exchange collisions scale with the fourth power of the principal quantum number n. This method, named double charge-exchange, was demonstrated by ATRAP in 2004. Since then, ATRAP constructed a new

  15. Absolute cross sections for charge capture from Rydberg targets by slow highly charged ions

    Energy Technology Data Exchange (ETDEWEB)

    DePaola, B.D.; Huang, M.; Winecki, S.; Stoeckli, M.P.; Kanai, Y. [J. R. Macdonald Laboratory, Kansas State University, Manhattan, Kansas 66506 (United States); Lundeen, S.R.; Fehrenbach, C.W.; Arko, S.A. [Department of Physics, Colorado State University, Fort Collins, Colorado 80523 (United States)

    1995-09-01

    A crossed beam experiment has been used to measure absolute charge capture cross sections in collisions of slow highly charged xenon ions with laser excited Rydberg atoms. The cross sections were measured for scaled projectile velocities {ital nv}{sub {ital p}} from 1.0 to 6.0, for projectile charges of 8, 16, 32, and 40, where {ital n} is the principal quantum number of the target electron. Experimental cross sections are compared with predictions of classical models.

  16. Electronegativity Equalization with Pauling Units.

    Science.gov (United States)

    Bratsch, Steven G.

    1984-01-01

    Discusses electronegativity equalization using Pauling units. Although Pauling has qualitatively defined electronegativity as the power of an atom in a molecule to attract electrons to itself, Pauling electronegativities are treated in this paper as prebonded, isolated-atom quantities. (JN)

  17. Charge and Spin States in Schiff Base Metal Complexes with a Disiloxane Unit Exhibiting a Strong Noninnocent Ligand Character: Synthesis, Structure, Spectroelectrochemistry, and Theoretical Calculations.

    Science.gov (United States)

    Cazacu, Maria; Shova, Sergiu; Soroceanu, Alina; Machata, Peter; Bucinsky, Lukas; Breza, Martin; Rapta, Peter; Telser, Joshua; Krzystek, J; Arion, Vladimir B

    2015-06-15

    Mononuclear nickel(II), copper(II), and manganese(III) complexes with a noninnocent tetradentate Schiff base ligand containing a disiloxane unit were prepared in situ by reaction of 3,5-di-tert-butyl-2-hydroxybenzaldehyde with 1,3-bis(3-aminopropyl)tetramethyldisiloxane followed by addition of the appropriate metal(II) salt. The ligand H2L resulting from these reactions is a 2:1 condensation product of 3,5-di-tert-butyl-2-hydroxybenzaldehyde with 1,3-bis(3-aminopropyl)tetramethyldisiloxane. The resulting metal complexes, NiL·0.5CH2Cl2, CuL·1.5H2O, and MnL(OAc)·0.15H2O, were characterized by elemental analysis, spectroscopic methods (IR, UV-vis, X-band EPR, HFEPR, (1)H NMR), ESI mass spectrometry, and single crystal X-ray diffraction. Taking into account the well-known strong stabilizing effects of tert-butyl groups in positions 3 and 5 of the aromatic ring on phenoxyl radicals, we studied the one-electron and two-electron oxidation of the compounds using both experimental (chiefly spectroelectrochemistry) and computational (DFT) techniques. The calculated spin-density distribution and localized orbitals analysis revealed the oxidation locus and the effect of the electrochemical electron transfer on the molecular structure of the complexes, while time-dependent DFT calculations helped to explain the absorption spectra of the electrochemically generated species. Hyperfine coupling constants, g-tensors, and zero-field splitting parameters have been calculated at the DFT level of theory. Finally, the CASSCF approach has been employed to theoretically explore the zero-field splitting of the S = 2 MnL(OAc) complex for comparison purposes with the DFT and experimental HFEPR results. It is found that the D parameter sign strongly depends on the metal coordination geometry.

  18. 42 CFR 489.31 - Allowable charges: Blood.

    Science.gov (United States)

    2010-10-01

    ... 42 Public Health 5 2010-10-01 2010-10-01 false Allowable charges: Blood. 489.31 Section 489.31... Allowable charges: Blood. (a) Limitations on charges. (1) A provider may charge the beneficiary (or other person on his or her behalf) only for the first three pints of blood or units of packed red...

  19. Atomic theories

    CERN Document Server

    Loring, FH

    2014-01-01

    Summarising the most novel facts and theories which were coming into prominence at the time, particularly those which had not yet been incorporated into standard textbooks, this important work was first published in 1921. The subjects treated cover a wide range of research that was being conducted into the atom, and include Quantum Theory, the Bohr Theory, the Sommerfield extension of Bohr's work, the Octet Theory and Isotopes, as well as Ionisation Potentials and Solar Phenomena. Because much of the material of Atomic Theories lies on the boundary between experimentally verified fact and spec

  20. Atomic Configuration and Conductance of Tantalum Single-Atom Contacts and Single-Atom Wires

    Science.gov (United States)

    Kizuka, Tokushi; Murata, Satoshi

    2017-09-01

    The tensile deformation and successive fracture process of tantalum (Ta) nanocontacts (NCs) while applying various bias voltages was observed in situ by high-resolution transmission electron microscopy using a picometer-precision dual-goniometer nanotip manipulation technique. Simultaneously, the variation in the conductance of the contacts was measured. The NCs were thinned atom by atom during mechanical elongation, resulting in the formation of two types of single-atom cross-sectional contacts: single-atom contacts (SACs) and single-atom wires (SAWs), in which two electrodes, typically nanotips, are connected by a single shared atom or a one-line array of single atoms, respectively. When the bias voltage was 11 mV, Ta SACs were formed during tensile deformation; however, elongation of the single-atom cross-sectional part did not occur. In contrast, when the bias voltage was increased to 200 mV, Ta SACs were first formed during the tensile deformation, followed by elongation of the single-atom cross section up to a length of three atoms, i.e., the formation of SAWs. Thus, the present observation shows that Ta SAWs are stable even at such a high bias voltage. The conductance of the SACs was approximately 0.10G0 (G0 = 2e2/h, where e is the electron charge and h is Planck’s constant), whereas the conductance of the three-atom-long SAWs ranged from 0.01G0 to 0.22G0. Lower conductances were observed for linear SAWs, whereas higher conductances resulted from kinked SAWs.

  1. The Atomic and Nuclear Physics of Atomic EDMs

    Science.gov (United States)

    Chupp, Timothy

    2016-09-01

    Atomic Electric-Dipole-Moment (EDM) measurements employ low-energy atomic and precision-measurement techniques to measure the effects of elementary particle forces that affect the distribution of charge and mass in the nucleus, which is probed by the atomic electrons. Experiments and their interpretation strongly overlap atomic and nuclear physics in the experimental and theoretical problems presented. On the experimental side, the atomic EDM couples to electric fields while the magnetic dipole moment couples to magnetic fields requiring exquisite control and characerization of the magnetic fields. Measuring the tiny frequency shifts requires clock-comparisons and a large signal-to-noise ratio for frequency resolution much smaller than the linewidths, which are lmitied by observation times. To address the experimental challenges, I will discuss systematic effects related to magnetic fields and techniques of magnetometry and co-magntometery as well as optical pumping and related techniques that enhance signal-to-noise. I will also address the interpretation of atomic EDMs in terms of a set of low-energy parameters that relate to effective-field-theory coefficients, and I will empshaize the need for improved calculations from both atomic-theory and nuclear theory.

  2. Fractional lattice charge transport

    Science.gov (United States)

    Flach, Sergej; Khomeriki, Ramaz

    2017-01-01

    We consider the dynamics of noninteracting quantum particles on a square lattice in the presence of a magnetic flux α and a dc electric field E oriented along the lattice diagonal. In general, the adiabatic dynamics will be characterized by Bloch oscillations in the electrical field direction and dispersive ballistic transport in the perpendicular direction. For rational values of α and a corresponding discrete set of values of E(α) vanishing gaps in the spectrum induce a fractionalization of the charge in the perpendicular direction - while left movers are still performing dispersive ballistic transport, the complementary fraction of right movers is propagating in a dispersionless relativistic manner in the opposite direction. Generalizations and the possible probing of the effect with atomic Bose-Einstein condensates and photonic networks are discussed. Zak phase of respective band associated with gap closing regime has been computed and it is found converging to π/2 value. PMID:28102302

  3. Determination of Atomic Data Pertinent to the Fusion Energy Program

    Energy Technology Data Exchange (ETDEWEB)

    Reader, J.

    2013-06-11

    We summarize progress that has been made on the determination of atomic data pertinent to the fusion energy program. Work is reported on the identification of spectral lines of impurity ions, spectroscopic data assessment and compilations, expansion and upgrade of the NIST atomic databases, collision and spectroscopy experiments with highly charged ions on EBIT, and atomic structure calculations and modeling of plasma spectra.

  4. ATOMIC PHYSICS, AN AUTOINSTRUCTIONAL PROGRAM, VOLUME 1, SUPPLEMENT.

    Science.gov (United States)

    DETERLINE, WILLIAM A.; KLAUS, DAVID J.

    AUTOINSTRUCTIONAL MATERIALS WERE PREPARED FOR USE IN AN EXPERIMENTAL STUDY OF THE SELF-TUTORING APPROACH IN EDUCATION. THE MATERIALS COVER SECTIONS ON (1) THE ATOM, (2) ATOMIC PARTICLES, (3) CATHODE RAYS, (4) MEASURING THE ELECTRON, (5) CHARGE AND MASS OF THE ELECTRON, AND (6) MASS OF ATOMS. RELATED REPORTS ARE ED 003 205 THROUGH ED 003 207, ED…

  5. Electric field sensing near the surface microstructure of an atom chip using cold Rydberg atoms

    CERN Document Server

    Carter, J D; Martin, J D D

    2012-01-01

    The electric fields near the heterogeneous metal/dielectric surface of an atom chip were measured using cold atoms. The atomic sensitivity to electric fields was enhanced by exciting the atoms to Rydberg states that are 10^8 times more polarizable than the ground state. We attribute the measured fields to charging of the insulators between the atom chip wires. Surprisingly, it is observed that these fields may be dramatically lowered with appropriate voltage biasing, suggesting configurations for the future development of hybrid quantum systems.

  6. Numerical Study of Atomized Make-up Water in Exhaust Pipe for Direct Air-cooled Unit%直接空冷机组排汽管道内雾化补水的数值研究

    Institute of Scientific and Technical Information of China (English)

    李慧君; 焦英智

    2015-01-01

    In order to reduce the heat load of the condenser and the unit cold source loss and improve the unit vacuum and thermal economy ,changing make-up water method from entering hot well directly to entering hot well after it was atomized at the appropriate location within the exhaust pipe .Taking an example of exhaust pipe of NK 600-24.2/566/56,applying the heat and mass transfer theory for air-water two-phase flow ,establishing the model of atomized make-up water for direct air-cooled unit .performing a numerical simulation about atomizing effect of different nozzle arrangement ,nozzle position ,spray direction,spray pressure and nozzle diameter by using CFD software and analyzing the temperature fields of exhaust of the best spraying effect .The results showed that: the smaller the nozzle diameter is and the higher the spray pressure is ,the more help to improve the degree of atomization ,strengthen the effect of heat and mass transfer for air-water and increase the amount of condensed steam .When the nozzles diameter is 0.3mm,spray pressure is 0.35MPa,the nozzles are arranged in the pipe centerline of 0.5m,1.5m,2.5m in a symmetrical manner on the x=4m cross section,and the spray angle with the positive x-axis in yz plane is 120°,the amount of steam condensation reaches a maximum of 0.079kg/s.%为降低空冷凝汽器的热负荷和机组冷源损失,提高机组真空和热经济性,将补水方式由直接进入热井改为在排汽管道内适当位置雾化后再进入热井。以NK600-24.2/566/566机组排汽管道为例,应用汽水两相流的传热传质理论,建立了直接空冷机组雾化补水模型。利用CFD软件对不同喷嘴位置、喷嘴角度、喷雾压力及喷嘴孔径下的雾化效果进行了数值摸拟,得到了最佳的喷嘴布置方案,并分析了最佳喷雾效果时排汽的温度场。结果表明:喷嘴孔径越小、喷雾压力越高,越有利于提高雾化程度,加强汽、液的传热传质效

  7. Nuclear charge radius of $^8$He

    CERN Document Server

    Müller, P; Villari, A C C; Alcantara-Nunez, J A; Alves-Conde, R; Bailey, K; Drake, G W F; Dubois, M; Eleon, C; Gaubert, G; Holt, R J; Janssens, R V F; Lecesne, N; Lu, Z -T; O'Connor, T P; Saint-Laurent, M -G; Thomas, J -C; Wang, L -B

    2008-01-01

    The root-mean-square (rms) nuclear charge radius of ^8He, the most neutron-rich of all particle-stable nuclei, has been determined for the first time to be 1.93(3) fm. In addition, the rms charge radius of ^6He was measured to be 2.068(11) fm, in excellent agreement with a previous result. The significant reduction in charge radius from ^6He to ^8He is an indication of the change in the correlations of the excess neutrons and is consistent with the ^8He neutron halo structure. The experiment was based on laser spectroscopy of individual helium atoms cooled and confined in a magneto-optical trap. Charge radii were extracted from the measured isotope shifts with the help of precision atomic theory calculations.

  8. Clusters distributions on charges and dimensions at ion metal sputtering

    CERN Document Server

    Matveev, V I

    2001-01-01

    The theory on the metal sputtering in form of large (with the atoms number N >= 5) neutral and charged clusters under the impact of the ion bombardment is considered. The probability of the cluster emission, consisting of the N atoms, is calculated on the basis of the Einstein model. The charge state of the cluster, consisting of the N atoms, is determined. The obtained formulae agree well with the experimental results. It is noted, that the mass-spectra of the neutral clusters slightly depend on the target temperature, whereas the mass-spectra of the single charge clusters essentially depend on the target temperature

  9. Cold heteronuclear atom-ion collisions

    CERN Document Server

    Zipkes, Christoph; Ratschbacher, Lothar; Sias, Carlo; Köhl, Michael

    2010-01-01

    We study cold heteronuclear atom ion collisions by immersing a trapped single ion into an ultracold atomic cloud. Using ultracold atoms as reaction targets, our measurement is sensitive to elastic collisions with extremely small energy transfer. The observed energy-dependent elastic atom-ion scattering rate deviates significantly from the prediction of Langevin but is in full agreement with the quantum mechanical cross section. Additionally, we characterize inelastic collisions leading to chemical reactions at the single particle level and measure the energy-dependent reaction rate constants. The reaction products are identified by in-trap mass spectrometry, revealing the branching ratio between radiative and non-radiative charge exchange processes.

  10. Flame-in-gas-shield and miniature diffusion flame hydride atomizers for atomic fluorescence spectrometry: optimization and comparison

    OpenAIRE

    Marschner, K; Musil, S. (Stanislav); Dědina, J. (Jiří)

    2015-01-01

    A detailed optimization of relevant experimental parameters of two hydride atomizers for atomic fluorescence spectrometry: flame-in-gas-shield atomizer with a two-channel shielding unit and a standard atomizer for atomic fluorescence spectrometry, miniature diffusion flame, was performed. Arsine, generated by the reaction with NaBH4 in a flow injection arrangement, was chosen as the model hydride. Analytical characteristics of both the atomizers (sensitivity, noise, limits of detection) were ...

  11. [The Chinese nuclear test and 'atoms for peace' as a measure for preventing nuclear armament of Japan: the nuclear non-proliferation policy of the United States and the introduction of light water reactors into Japan, 1964-1968].

    Science.gov (United States)

    Yamazaki, Masakatsu

    2014-07-01

    Japan and the United States signed in 1968 a new atomic energy agreement through which US light-water nuclear reactors, including those of the Fukushima Daiichi Nuclear Power Plant of Tokyo Electric Power Company, were to be introduced into Japan. This paper studies the history of negotiations for the 1968 agreement using documents declassified in the 1990s in the US and Japan. After the success of the Chinese nuclear test in October 1964, the United States became seriously concerned about nuclear armament of other countries in Asia including Japan. Expecting that Japan would not have its own nuclear weapons, the US offered to help the country to demonstrate its superiority in some fields of science including peaceful nuclear energy to counter the psychological effect of the Chinese nuclear armament. Driven by his own political agenda, the newly appointed Prime Minister Eisaku Sato responded to the US expectation favorably. When he met in January 1965 with President Johnson, Sato made it clear that Japan would not pursue nuclear weapons. Although the US continued its support after this visit, it nevertheless gave priority to the control of nuclear technology in Japan through the bilateral peaceful nuclear agreement. This paper argues that the 1968 agreement implicitly meant a strategic measure to prevent Japan from going nuclear and also a tactic to persuade Japan to join the Nuclear Non -Proliferation Treaty.

  12. Big break for charge symmetry

    CERN Document Server

    Miller, G A

    2003-01-01

    Two new experiments have detected charge-symmetry breaking, the mechanism responsible for protons and neutrons having different masses. Symmetry is a crucial concept in the theories that describe the subatomic world because it has an intimate connection with the laws of conservation. The theory of the strong interaction between quarks - quantum chromodynamics - is approximately invariant under what is called charge symmetry. In other words, if we swap an up quark for a down quark, then the strong interaction will look almost the same. This symmetry is related to the concept of sup i sospin sup , and is not the same as charge conjugation (in which a particle is replaced by its antiparticle). Charge symmetry is broken by the competition between two different effects. The first is the small difference in mass between up and down quarks, which is about 200 times less than the mass of the proton. The second is their different electric charges. The up quark has a charge of +2/3 in units of the proton charge, while ...

  13. An Overview of the Cooperative Effort between the United States Department of Energy and the China Atomic Energy Authority to Enhance MPC&A Inspections for Civil Nuclear Facilities in China

    Energy Technology Data Exchange (ETDEWEB)

    Ahern, Keith [U.S. Enrichment Corporation Paducah Gaseous Diffusion Plant; Daming, Liu [China Institute of Atomic Energy (CIAE); Hanley, Tim [U.S. Department of Energy, NNSA; Livingston, Linwood [Pacific Northwest National Laboratory (PNNL); McAninch, Connie [U.S. Department of Energy, NNSA; McGinnis, Brent R [ORNL; Ning, Shen [China Institute of Atomic Energy (CIAE); Qun, Yang [China Institute of Atomic Energy (CIAE); Roback, Jason William [ORNL; Tuttle, Glenn [U.S. Nuclear Regulatory Commission; Xuemei, Gao [China Institute of Atomic Energy (CIAE); Galer, Regina [U.S. National Nuclear Security Administration; Peterson, Nancy [U.S. National Nuclear Security Administration; Jia, Jinlie [China Atomic Energy Authority (CAEA)

    2011-01-01

    The United States Department of Energy, National Nuclear Security Administration (DOE/NNSA) and the China Atomic Energy Authority (CAEA) are cooperating to enhance the domestic regulatory inspections capacity for special nuclear material protection, control and accounting (MPC&A) requirements for civil nuclear facilities in China. This cooperation is conducted under the auspices of the Agreement between the Department of Energy of the United States of America and the State Development and Planning Commission of the People s Republic of China on Cooperation Concerning Peaceful Uses of Nuclear Technology. This initial successful effort was conducted in three phases. Phase I focused on introducing CAEA personnel to DOE and U. S. Nuclear Regulatory Commission inspection methods for U. S. facilities. This phase was completed in January 2008 during meetings in Beijing. Phase II focused on developing physical protection and material control and accounting inspection exercises that enforced U. S. inspection methods identified during Phase 1. Hands on inspection activities were conducted in the United States over a two week period in July 2009. Simulated deficiencies were integrated into the inspection exercises. The U. S. and Chinese participants actively identified and discussed deficiencies noted during the two week training course. The material control and accounting inspection exercises were conducted at the Paducah Gaseous Diffusion Plant (PGDP) in Paducah, KY. The physical protection inspection exercises were conducted at the Oak Ridge National Laboratory (ORNL) in Oak Ridge, TN. Phase III leveraged information provided under Phase I and experience gained under Phase II to develop a formal inspection guide that incorporates a systematic approach to training for Chinese MPC&A field inspectors. Additional hands on exercises that are applicable to Chinese regulations were incorporated into the Phase III training material. Phase III was completed in May 2010 at the China

  14. CHARGE Association

    Directory of Open Access Journals (Sweden)

    Semanti Chakraborty

    2012-01-01

    Full Text Available We present here a case of 17-year-old boy from Kolkata presenting with obesity, bilateral gynecomastia, mental retardation, and hypogonadotrophic hypogonadism. The patient weighed 70 kg and was of 153 cm height. Facial asymmetry (unilateral facial palsy, gynecomastia, decreased pubic and axillary hair, small penis, decreased right testicular volume, non-palpable left testis, and right-sided congenital inguinal hernia was present. The patient also had disc coloboma, convergent squint, microcornea, microphthalmia, pseudohypertelorism, low set ears, short neck, and choanalatresia. He had h/o VSD repaired with patch. Laboratory examination revealed haemoglobin 9.9 mg/dl, urea 24 mg/dl, creatinine 0.68 mg/dl. IGF1 77.80 ng/ml (decreased for age, GH <0.05 ng/ml, testosterone 0.25 ng/ml, FSH-0.95 ΅IU/ml, LH 0.60 ΅IU/ml. ACTH, 8:00 A.M cortisol, FT3, FT4, TSH, estradiol, DHEA-S, lipid profile, and LFT was within normal limits. Prolactin was elevated at 38.50 ng/ml. The patient′s karyotype was 46XY. Echocardiography revealed ventricularseptal defect closed with patch, grade 1 aortic regurgitation, and ejection fraction 67%. Ultrasound testis showed small right testis within scrotal sac and undescended left testis within left inguinal canal. CT scan paranasal sinuses revealed choanalatresia and deviation of nasal septum to the right. Sonomammography revealed bilateral proliferation of fibroglandular elements predominantly in subareoalar region of breasts. MRI of brain and pituitary region revealed markedly atrophic pituitary gland parenchyma with preserved infundibulum and hypothalamus and widened suprasellar cistern. The CHARGE association is an increasingly recognized non-random pattern of congenital anomalies comprising of coloboma, heart defect, choanal atresia, retarded growth and development, genital hypoplasia, ear abnormalities, and/or deafness. [1] These anomalies have a higher probability of occurring together. In this report, we have

  15. Rydberg States of Atoms and Molecules

    Science.gov (United States)

    Stebbings, R. F.; Dunning, F. B.

    2011-03-01

    List of contributors; Preface; 1. Rydberg atoms in astrophysics A. Dalgarno; 2. Theoretical studies of hydrogen Rydberg atoms in electric fields R. J. Damburg and V. V. Kolosov; 3. Rydberg atoms in strong fields D. Kleppner, Michael G. Littman and Myron L. Zimmerman; 4. Spectroscopy of one- and two-electron Rydberg atoms C. Fabre and S. Haroche; 5. Interaction of Rydberg atoms with blackbody radiation T. F. Gallagher; 6. Theoretical approaches to low-energy collisions of Rydberg atoms with atoms and ions A. P. Hickman, R. E. Olson and J. Pascale; 7. Experimental studies of the interaction of Rydberg atoms with atomic species at thermal energies F. Gounand and J. Berlande; 8. Theoretical studies of collisions of Rydberg atoms with molecules Michio Matsuzawa; 9. Experimental studies of thermal-energy collisions of Rydberg atoms with molecules F. B. Dunning and R. F. Stebbings; 10. High-Rydberg molecules Robert S. Freund; 11. Theory of Rydberg collisions with electrons, ions and neutrals M. R. Flannery; 12. Experimental studies of the interactions of Rydberg atoms with charged particles J. -F. Delpech; 13. Rydberg studies using fast beams Peter M. Koch; Index.

  16. Imaging charge and energy transfer in molecules using free-electron lasers

    Science.gov (United States)

    Rudenko, Artem

    2014-05-01

    Charge and energy transfer reactions drive numerous important processes in physics, chemistry and biology, with applications ranging from X-ray astrophysics to artificial photosynthesis and molecular electronics. Experimentally, the central goal in studies of transfer phenomena is to trace the spatial localization of charge at a given time. Because of their element and site sensitivity, ultrafast X-rays provide a promising tool to address this goal. In this talk I will discuss several experiments where free-electron lasers were employed to study charge and energy transfer dynamics in fragmenting molecules. In a first example, we used intense, 70 femtosecond 1.5 keV pulses from the Linac Coherent Light Source (LCLS) to study distance dependence of electron transfer in laser-dissociated methyl iodide molecules. Inducing well-localized positive charge on the heavy iodine atom, we observe signature of electron transition from the separated methyl group up to the distances of 35 atomic units. In a complementary experiment, we studied charge exchange between two partners in a dissociating molecular iodine employing a pump-probe arrangement with two identical 90 eV pulses from the Free-Electron LASer in Hamburg (FLASH). In both cases, the effective spatial range of the electron transfer can be reasonably described by a classical over-the-barrier model developed for ion-atom collisions. Finally, I will discuss a time-resolved measurement on non-local relaxation mechanism based on a long-range energy transfer, the so-called interatomic Coulombic decay. This work was supported by Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy and by the Kansas NSF ``First Award'' program.

  17. An atom-by-atom assembler of defect-free arbitrary 2d atomic arrays

    CERN Document Server

    Barredo, Daniel; Lienhard, Vincent; Lahaye, Thierry; Browaeys, Antoine

    2016-01-01

    Large arrays of individually controlled atoms trapped in optical tweezers are a very promising platform for quantum engineering applications. However, to date, only disordered arrays have been demonstrated, due to the non-deterministic loading of the traps. Here, we demonstrate the preparation of fully loaded, two-dimensional arrays of up to 50 microtraps each containing a single atom, and arranged in arbitrary geometries. Starting from initially larger, half-filled matrices of randomly loaded traps, we obtain user-defined target arrays at unit filling. This is achieved with a real-time control system and a moving optical tweezers that performs a sequence of rapid atom moves depending on the initial distribution of the atoms in the arrays. These results open exciting prospects for quantum engineering with neutral atoms in tunable geometries.

  18. An atom-by-atom assembler of defect-free arbitrary two-dimensional atomic arrays

    Science.gov (United States)

    Barredo, Daniel; de Léséleuc, Sylvain; Lienhard, Vincent; Lahaye, Thierry; Browaeys, Antoine

    2016-11-01

    Large arrays of individually controlled atoms trapped in optical tweezers are a very promising platform for quantum engineering applications. However, deterministic loading of the traps is experimentally challenging. We demonstrate the preparation of fully loaded two-dimensional arrays of up to ~50 microtraps, each containing a single atom and arranged in arbitrary geometries. Starting from initially larger, half-filled matrices of randomly loaded traps, we obtain user-defined target arrays at unit filling. This is achieved with a real-time control system and a moving optical tweezers, which together enable a sequence of rapid atom moves depending on the initial distribution of the atoms in the arrays. These results open exciting prospects for quantum engineering with neutral atoms in tunable two-dimensional geometries.

  19. Point-charge electrostatics in disordered alloys

    CERN Document Server

    Wolverton, C; Froyen, S; Wei, S H; Zunger, Alex

    1996-01-01

    A simple analytic model of point-ion electrostatics has been previously proposed in which the magnitude of the net charge q_i on each atom in an ordered or random alloy depends linearly on the number N_i^(1) of unlike neighbors in its first coordination shell. Point charges extracted from recent large supercell (256-432 atom) local density approximation (LDA) calculations of Cu-Zn random alloys now enable an assessment of the physical validity and accuracy of the simple model. We find that this model accurately describes (i) the trends in q_i vs. N_i^(1), particularly for fcc alloys, (ii) the magnitudes of total electrostatic energies in random alloys, (iii) the relationships between constant-occupation-averaged charges and Coulomb shifts (i.e., the average over all sites occupied by either $A$ or $B$ atoms) in the random alloy, and (iv) the linear relation between the site charge q_i and the constant- charge-averaged Coulomb shift (i.e., the average over all sites with the same charge) for fcc alloys. Howe...

  20. Charge performance of packed bed thermal storage unit with phase change material having different melting points%多熔点相变材料堆积蓄热床蓄热性能分析

    Institute of Scientific and Technical Information of China (English)

    杨磊; 张小松

    2012-01-01

    A numerical study on a packed bed thermal storage unit with phase change material (PCM) having different melting points is presented. Paraffin is used as PCM and injected into polycarbonate spheres as phase change capsules. Hot water is used as heat transfer fluid ( HTF) flowing from the top down to melt PCM and store latent heat. The capsules are placed in series in the tank based on melting points. PCM having higher melting temperature is placed closer with hot water inlet. One-dimensional Schumann's model with steady-state flow field assumption is adopted to calculate HTF temperature, while the phase change of PCM is simulated using apparent heat capacity method. The energy and exergy performance in charging process of two arrangement modes containing two, three and four kinds different PCMs are investigated and compared with those of packed bed using only one kind of PCM. The energy comparison results indicate that the thermal storage unit with multiple PCMs has much higher charge rate and higher thermal efficiency than single PCM storage bed. In the exergy comparison, the storage bed with higher average melting point can store more exergy than that has lower average melting point. The utilization of multiple PCMs can dramatically reduce charge time, improving the storage performance.%对采用多种不同熔点相变材料(PCM)构成的堆积蓄热床进行了数值分析.热水作为换热流体(HTF)自上而下流经蓄热床,熔化相变材料、蓄积相变潜热.石蜡作为相变材料被注射入聚碳酸酯球壳内形成相变胶囊,根据熔点高低依次排放在蓄热床的不同位置,熔点越高距离热水进口越近.假定流场稳定,采用一维Schumann模型计算HTF温度,相变模拟采用显热容法.分别对两种排列方式下采用2种、3种以及4种相变材料的蓄热床的蓄热过程进行了基于热力学第一及第二定律的性能分析,并将结果与单相变材料蓄热床进行比较.基于热力学第一定律

  1. Observing atomic collapse resonances in artificial nuclei on graphene.

    Science.gov (United States)

    Wang, Yang; Wong, Dillon; Shytov, Andrey V; Brar, Victor W; Choi, Sangkook; Wu, Qiong; Tsai, Hsin-Zon; Regan, William; Zettl, Alex; Kawakami, Roland K; Louie, Steven G; Levitov, Leonid S; Crommie, Michael F

    2013-05-10

    Relativistic quantum mechanics predicts that when the charge of a superheavy atomic nucleus surpasses a certain threshold, the resulting strong Coulomb field causes an unusual atomic collapse state; this state exhibits an electron wave function component that falls toward the nucleus, as well as a positron component that escapes to infinity. In graphene, where charge carriers behave as massless relativistic particles, it has been predicted that highly charged impurities should exhibit resonances corresponding to these atomic collapse states. We have observed the formation of such resonances around artificial nuclei (clusters of charged calcium dimers) fabricated on gated graphene devices via atomic manipulation with a scanning tunneling microscope. The energy and spatial dependence of the atomic collapse state measured with scanning tunneling microscopy revealed unexpected behavior when occupied by electrons.

  2. An experimental limit on the charge of antihydrogen

    Science.gov (United States)

    Amole, C.; Ashkezari, M. D.; Baquero-Ruiz, M.; Bertsche, W.; Butler, E.; Capra, A.; Cesar, C. L.; Charlton, M.; Eriksson, S.; Fajans, J.; Friesen, T.; Fujiwara, M. C.; Gill, D. R.; Gutierrez, A.; Hangst, J. S.; Hardy, W. N.; Hayden, M. E.; Isaac, C. A.; Jonsell, S.; Kurchaninov, L.; Little, A.; Madsen, N.; McKenna, J. T. K.; Menary, S.; Napoli, S. C.; Nolan, P.; Olchanski, K.; Olin, A.; Povilus, A.; Pusa, P.; Rasmussen, C. Ø.; Robicheaux, F.; Sarid, E.; Silveira, D. M.; So, C.; Tharp, T. D.; Thompson, R. I.; van der Werf, D. P.; Vendeiro, Z.; Wurtele, J. S.; Zhmoginov, A. I.; Charman, A. E.

    2014-06-01

    The properties of antihydrogen are expected to be identical to those of hydrogen, and any differences would constitute a profound challenge to the fundamental theories of physics. The most commonly discussed antiatom-based tests of these theories are searches for antihydrogen-hydrogen spectral differences (tests of CPT (charge-parity-time) invariance) or gravitational differences (tests of the weak equivalence principle). Here we, the ALPHA Collaboration, report a different and somewhat unusual test of CPT and of quantum anomaly cancellation. A retrospective analysis of the influence of electric fields on antihydrogen atoms released from the ALPHA trap finds a mean axial deflection of 4.1±3.4 mm for an average axial electric field of 0.51 V mm-1. Combined with extensive numerical modelling, this measurement leads to a bound on the charge Qe of antihydrogen of Q=(-1.3±1.1±0.4) × 10-8. Here, e is the unit charge, and the errors are from statistics and systematic effects.

  3. C library for topological study of the electronic charge density.

    Science.gov (United States)

    Vega, David; Aray, Yosslen; Rodríguez, Jesús

    2012-12-05

    The topological study of the electronic charge density is useful to obtain information about the kinds of bonds (ionic or covalent) and the atom charges on a molecule or crystal. For this study, it is necessary to calculate, at every space point, the electronic density and its electronic density derivatives values up to second order. In this work, a grid-based method for these calculations is described. The library, implemented for three dimensions, is based on a multidimensional Lagrange interpolation in a regular grid; by differentiating the resulting polynomial, the gradient vector, the Hessian matrix and the Laplacian formulas were obtained for every space point. More complex functions such as the Newton-Raphson method (to find the critical points, where the gradient is null) and the Cash-Karp Runge-Kutta method (used to make the gradient paths) were programmed. As in some crystals, the unit cell has angles different from 90°, the described library includes linear transformations to correct the gradient and Hessian when the grid is distorted (inclined). Functions were also developed to handle grid containing files (grd from DMol® program, CUBE from Gaussian® program and CHGCAR from VASP® program). Each one of these files contains the data for a molecular or crystal electronic property (such as charge density, spin density, electrostatic potential, and others) in a three-dimensional (3D) grid. The library can be adapted to make the topological study in any regular 3D grid by modifying the code of these functions.

  4. An experimental limit on the charge of antihydrogen

    CERN Document Server

    Amole, C; Baquero-Ruiz, M; Bertsche, W; Butler, E; Capra, A; Cesar, C L; Charlton, M; Eriksson, S; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Gutierrez, A; Hangst, J S; Hardy, W N; Hayden, M E; Isaac, C A; Jonsell, S; Kurchaninov, L; Little, A; Madsen, N; McKenna, J T K; Menary, S; Napoli, S C; Nolan, P; Olchanski, K; Olin, A; Povilus, A; Pusa, P; Rasmussen, C Ø; Robicheaux, F; Sarid, E; Silveira, D M; So, C; Tharp, T D; Thompson, R I; Van der Werf, D P; Vendeiro, Z; Wurtele, J S; Zhmoginov, A I; Charman, A E

    2014-01-01

    The properties of antihydrogen are expected to be identical to those of hydrogen, and any differences would constitute a profound challenge to the fundamental theories of physics. The most commonly discussed antiatom-based tests of these theories are searches for antihydrogen-hydrogen spectral differences (tests of CPT (charge-parity-time) invariance) or gravitational differences (tests of the weak equivalence principle). Here we, the ALPHA Collaboration, report a different and somewhat unusual test of CPT and of quantum anomaly cancellation. A retrospective analysis of the influence of electric fields on antihydrogen atoms released from the ALPHA trap finds a mean axial deflection of 4.1±3.4 mm for an average axial electric field of 0.51 V mm−1. Combined with extensive numerical modelling, this measurement leads to a bound on the charge Qe of antihydrogen of Q=(−1.3±1.1±0.4) × 10−8. Here, e is the unit charge, and the errors are from statistics and systematic effects.

  5. Atomic Batteries: Energy from Radioactivity

    OpenAIRE

    Kumar, Suhas

    2015-01-01

    With alternate, sustainable, natural sources of energy being sought after, there is new interest in energy from radioactivity, including natural and waste radioactive materials. A study of various atomic batteries is presented with perspectives of development and comparisons of performance parameters and cost. We discuss radioisotope thermal generators, indirect conversion batteries, direct conversion batteries, and direct charge batteries. We qualitatively describe their principles of operat...

  6. 32 CFR 776.81 - Charges.

    Science.gov (United States)

    2010-07-01

    ... in the charged attorney's chain of command (or such other officer as JAG may designate), and direct.... (c) The Rules Counsel shall also provide a copy of the charges to the commanding officer, or... Command (NLSC) units, to Vice Commander, NLSC; (2) In cases involving Navy attorneys serving in...

  7. Charging for stormwater in South Africa

    African Journals Online (AJOL)

    South Africa using the Damage Avoidance Cost (DAC) approach. ..... property as a standard unit to determine the standard stormwater charge for residential properties of ..... Urban Design, 21 - 23 February 2012, Melbourne Cricket Ground.

  8. Nickel-cadmium cell residual charge analyser

    Energy Technology Data Exchange (ETDEWEB)

    Marshall, W.G.; Leek, R.; Hampson, N.A.; Lovelock, G.R.

    1984-09-01

    This paper describes a portable unit for measuring the charge remaining in nickel-cadmium secondary cells. Exhaustive frequency response tests have confirmed that cell impedance varies very little with charge state, with the possible exception of that at very low frequencies (< 50 mHz). In the interim before further work in this area is carried out, a microprocessor-based test unit has been built which uses a current pulse discharge method to arrive at a residual charge reading. When the cell is discharged according to a particular regime, the unit produces results accurate to within 10-15% over the entire range of charge. Further development involving the inclusion of cell history parameters promises to make the unit useful for military and other applications.

  9. Study of atomic and condensed atomic indices for reactive sites of molecules

    Indian Academy of Sciences (India)

    P Kolandaivel; G Praveena; P Selvarengan

    2005-09-01

    In this paper, we have introduced the atomic descriptors () to determine the local reactive sites of the molecular systems during electrophilic, nucleophilic and radical attacks. The condensed Fukui function and the newly introduced condensed atomic descriptor have been calculated for six different systems, namely glycine, alanine, aniline, BH2Cl, trans-FC(O)OF and -anisidine. The individual atomic charges (gross charge) calculated by the MPA scheme have been used to calculate the condensed Fukui functions () and the newly derived condensed atomic descriptors ()$^{\\alpha}_{k}$ at B1-DZP level of theory. We carried out the calculation using the ``stockholders” charge partitioning technique (i.e., Hirshfeld population scheme). The newly derived quantity gives the same reactive sites as the condensed Fukui functions, and the complexities associated with the negative Fukui functions are removed.

  10. Progress in Visualizing Atomic Size Effects with DFT-Chemical Pressure Analysis: From Isolated Atoms to Trends in AB5 Intermetallics.

    Science.gov (United States)

    Berns, Veronica M; Engelkemier, Joshua; Guo, Yiming; Kilduff, Brandon J; Fredrickson, Daniel C

    2014-08-12

    The notion of atomic size poses an important challenge to chemical theory: empirical evidence has long established that atoms have spatial requirements, which are summarized in tables of covalent, ionic, metallic, and van der Waals radii. Considerations based on these radii play a central role in the design and interpretation of experiments, but few methods are available to directly support arguments based on atomic size using electronic structure methods. Recently, we described an approach to elucidating atomic size effects using theoretical calculations: the DFT-Chemical Pressure analysis, which visualizes the local pressures arising in crystal structures from the interactions of atomic size and electronic effects. Using this approach, a variety of structural phenomena in intermetallic phases have already been understood in terms that provide guidance to new synthetic experiments. However, the applicability of the DFT-CP method to the broad range of the structures encountered in the solid state is limited by two issues: (1) the difficulty of interpreting the intense pressure features that appear in atomic core regions and (2) the need to divide space among pairs of interacting atoms in a meaningful way. In this article, we describe general solutions to these issues. In addressing the first issue, we explore the CP analysis of a test case in which no core pressures would be expected to arise: isolated atoms in large boxes. Our calculations reveal that intense core pressures do indeed arise in these virtually pressure-less model systems and allow us to trace the issue to the shifts in the voxel positions relative to atomic centers upon expanding and contracting the unit cell. A compensatory grid unwarping procedure is introduced to remedy this artifact. The second issue revolves around the difficulty of interpreting the pressure map in terms of interatomic interactions in a way that respects the size differences of the atoms and avoids artificial geometrical

  11. Importance of unit cells in accurate evaluation of the characteristics of graphene

    Energy Technology Data Exchange (ETDEWEB)

    Sabzyan, Hassan; Sadeghpour, Narges [Isfahan Univ. (Iran, Islamic Republic of). Dept. of Chemistry

    2016-08-01

    Effects of the size of the unit cell on energy, atomic charges, and phonon frequencies of graphene at the Γ point of the Brillouin zone are studied in the absence and presence of an electric field using density functional theory (DFT) methods (LDA and DFT-PBE functionals with Goedecker-Teter-Hutter (GTH) and Troullier-Martins (TM) norm-conserving pseudopotentials). Two types of unit cells containing n{sub c}=4-28 carbon atoms are considered. Results show that stability of graphene increases with increasing size of the unit cell. Energy, atomic charges, and phonon frequencies all converge above n{sub c}=24 for all functional-pseudopotentials used. Except for the LDA-GTH calculations, application of an electric field of 0.4 and 0.9 V/nm strengths does not change the trends with the size of the unit cell but instead slightly decreases the binding energy of graphene. Results of this study show that the choice of unit cell size and type is critical for calculation of reliable characteristics of graphene.

  12. The Atomic orbitals of the topological atom

    OpenAIRE

    Ramos-Cordoba, Eloy; Salvador Sedano, Pedro

    2013-01-01

    The effective atomic orbitals have been realized in the framework of Bader's atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows that only a limited number of effective atomic orbitals exhibit significant occupation numbers. These c...

  13. Clarifying atomic weights: A 2016 four-figure table of standard and conventional atomic weights

    Science.gov (United States)

    Coplen, Tyler B.; Meyers, Fabienne; Holden, Norman E.

    2017-01-01

    To indicate that atomic weights of many elements are not constants of nature, in 2009 and 2011 the Commission on Isotopic Abundances and Atomic Weights (CIAAW) of the International Union of Pure and Applied Chemistry (IUPAC) replaced single-value standard atomic weight values with atomic weight intervals for 12 elements (hydrogen, lithium, boron, carbon, nitrogen, oxygen, magnesium, silicon, sulfur, chlorine, bromine, and thallium); for example, the standard atomic weight of nitrogen became the interval [14.00643, 14.00728]. CIAAW recognized that some users of atomic weight data only need representative values for these 12 elements, such as for trade and commerce. For this purpose, CIAAW provided conventional atomic weight values, such as 14.007 for nitrogen, and these values can serve in education when a single representative value is needed, such as for molecular weight calculations. Because atomic weight values abridged to four figures are preferred by many educational users and are no longer provided by CIAAW as of 2015, we provide a table containing both standard atomic weight values and conventional atomic weight values abridged to four figures for the chemical elements. A retrospective review of changes in four-digit atomic weights since 1961 indicates that changes in these values are due to more accurate measurements over time or to the recognition of the impact of natural isotopic fractionation in normal terrestrial materials upon atomic weight values of many elements. Use of the unit “u” (unified atomic mass unit on the carbon mass scale) with atomic weight is incorrect because the quantity atomic weight is dimensionless, and the unit “amu” (atomic mass unit on the oxygen scale) is an obsolete term: Both should be avoided.

  14. Isolating and moving single atoms using silicon nanocrystals

    Science.gov (United States)

    Carroll, Malcolm S.

    2010-09-07

    A method is disclosed for isolating single atoms of an atomic species of interest by locating the atoms within silicon nanocrystals. This can be done by implanting, on the average, a single atom of the atomic species of interest into each nanocrystal, and then measuring an electrical charge distribution on the nanocrystals with scanning capacitance microscopy (SCM) or electrostatic force microscopy (EFM) to identify and select those nanocrystals having exactly one atom of the atomic species of interest therein. The nanocrystals with the single atom of the atomic species of interest therein can be sorted and moved using an atomic force microscope (AFM) tip. The method is useful for forming nanoscale electronic and optical devices including quantum computers and single-photon light sources.

  15. Workplace Charging. Charging Up University Campuses

    Energy Technology Data Exchange (ETDEWEB)

    Giles, Carrie [ICF International, Fairfax, VA (United States); Ryder, Carrie [ICF International, Fairfax, VA (United States); Lommele, Stephen [National Renewable Energy Lab. (NREL), Golden, CO (United States)

    2016-03-01

    This case study features the experiences of university partners in the U.S. Department of Energy's (DOE) Workplace Charging Challenge with the installation and management of plug-in electric vehicle (PEV) charging stations.

  16. Development of Charge Drain Coatings: Final CRADA Report

    Energy Technology Data Exchange (ETDEWEB)

    Elam, Jeffrey W. [Argonne National Lab. (ANL), Argonne, IL (United States)

    2017-01-17

    The primary goal of this CRADA project was to develop and optimize tunable resistive coatings prepared by atomic layer deposition (ALD) for use as charge-drain coatings on the KLA-Tencor digital pattern generators (DPGs).

  17. Ultrafast charge redistribution in small iodine containing molecules

    CERN Document Server

    Hollstein, Maximilian; Gerken, Nils; Klumpp, Stephan; Palutke, Steffen; Baev, Ivan; Brenner, Günter; Dziarzhytski, Siarhei; Wurth, Wilfried; Pfannkuche, Daniela

    2016-01-01

    The competition between intra molecular charge redistribution and fragmentation has been studied in small molecules containing iodine by using intense ultrashort pulses in the extreme ultraviolet regime (XUV). We show that after an element specific inner-shell photoionization of diiodomethane (CH$_2$I$_2$) and iodomethane (CH$_3$I), the induced positive charge is redistributed with a significantly different efficiency. Therefore, we analyze ion time-of-flight data obtained from XUV-pump XUV-probe experiments at the Free Electron Laser in Hamburg (FLASH). Theoretical considerations on the basis of ab initio electronic structure calculations including correlations relate this effect to a strongly molecule specific, purely electronic charge redistribution process that takes place directly after photoionization causing a distribution of the induced positive charge predominantly on the atoms which exhibit the lowest atomic ionization potential, i.e, in the molecules considered, the iodine atom(s). As a result of t...

  18. A laser system for the spectroscopy on highly charged ions, tellurium molecules, and Rydberg states of rubidium atoms; Ein Lasersystem zur Spektroskopie von hochgeladenen Ionen, Tellurmolekuelen und Rubidium-Rydberg-Zustaenden

    Energy Technology Data Exchange (ETDEWEB)

    Albrecht, Sebastian

    2014-08-15

    Optical measuring methods allow the detection and identification of the atomic structure with extraordinary precision. Deviations to theoretical predictions can indicate unknown physical effects. Therefore, precise measurements on the atomic structure continue to be of large relevance. In this work, a laser system for precision spectroscopy on Bismuth ({sup 209}Bi{sup 82+}), Tellurium ({sup 130}Te{sub 2}) and Rydberg states of Rubidium ({sup 85}Rb) has been built and characterized. Spectroscopic measurements on Tellurium and Rubidium have been achieved with this setup. The system consists of a two-stage frequency doubled diode laser, stabilized via a cavity and an RF-offsetlock to arbitrary wavelengths with absolute high stability. The setup of the laser system will be presented and the systematic error caused by the refractive index of air inside the transfer cavity will be discussed. A stability of better then 6.14 MHz at 244 nm is obtained for planned experiments on the ground state hyperfine splitting of {sup 209}Bi{sup 82+}. This will allow an increase in precision of more then four orders of magnitude for this measurement. Further increase in precision can be achieved by using an evacuated cavity. The obtained stability is measured by comparison of the laser frequency to absorption lines of Tellurium ({sup 130}Te{sub 2}). Eight reference lines, known from literature, spanning the region from 613720.717 GHz to 616803.545 GHz have been measured. The frequency measurements of three lines, coinciding with the emission spectrum of an argon-ion-laser, show deviations with respect to the published frequencies. Further inconsistencies in literature are cleared. Part of this work is also the precise measurement of 843 Doppler-free {sup 130}Te{sub 2} reference lines spanning the frequency range from 613881.150 GHz to 616614.258 GHz at a precision of better then 4 MHz for most lines. Additionally, measurements on electromagnetically induced transparency (EIT) using

  19. Atom Skimmers and Atom Lasers Utilizing Them

    Science.gov (United States)

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

    2005-01-01

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

  20. Two Azimuthally Separated Regions of Cusp Ion Injection Observed via Energetic Neutral Atoms

    National Research Council Canada - National Science Library

    Abe, M; Moore, T. E; Collier, M. R; Taguchi, S

    2011-01-01

    The low-energy neutral atom (LENA) imager on the IMAGE spacecraft can detect energetic neutral atoms produced by ion injection into the cusp through a charge exchange with the Earth's hydrogen exosphere...

  1. Asymptotics for Two-dimensional Atoms

    DEFF Research Database (Denmark)

    Nam, Phan Thanh; Portmann, Fabian; Solovej, Jan Philip

    2012-01-01

    We prove that the ground state energy of an atom confined to two dimensions with an infinitely heavy nucleus of charge $Z>0$ and $N$ quantum electrons of charge -1 is $E(N,Z)=-{1/2}Z^2\\ln Z+(E^{\\TF}(\\lambda)+{1/2}c^{\\rm H})Z^2+o(Z^2)$ when $Z\\to \\infty$ and $N/Z\\to \\lambda$, where $E^{\\TF}(\\lambd...

  2. Detecting electron motion in atoms and molecules.

    Science.gov (United States)

    Shao, Hua-Chieh; Starace, Anthony F

    2010-12-31

    The detection of spatial and temporal electronic motion by scattering of subfemtosecond pulses of 10 keV electrons from coherent superpositions of electronic states of both H and T2(+) is investigated. For the H atom, we predict changes in the diffraction images that reflect the time-dependent effective radius of the electronic charge density. For an aligned T2(+) molecule, the diffraction image changes reflect the time-dependent localization or delocalization of the electronic charge density.

  3. Atomic Bremsstrahlung: retrospectives, current status and perspectives

    OpenAIRE

    Amusia, M. Ya.

    2005-01-01

    We describe here the Atomic bremsstrahlung - emission of continuous spectrum electromagnetic radiation, which is generated in collisions of particles that have internal deformable structure that includes positively and negatively charged constituents. The deformation of one of or both colliding partners induces multiple, mainly dipole, time-dependent electrical moments that become a source of radiation. The history of Atomic bremsstrahlung invention is presented and it's unusual in comparison...

  4. Pressure-induced frustration in charge ordered spinel AlV2O4

    Science.gov (United States)

    Kalavathi, S.; Vennila Raju, Selva; Williams, Quentin; Sahu, P. Ch; Sastry, V. S.; Sahu, H. K.

    2013-07-01

    AlV2O4 is the only spinel compound so far known that exists in the charge ordered state at room temperature. It is known to transform to a charge frustrated cubic spinel structure above 427 ° C. The presence of multivalent V ions in the pyrochlore lattice of the cubic spinel phase brings about the charge frustration that is relieved in the room temperature rhombohedral phase by the clustering of vanadium into a heptamer molecular unit along with a lone V atom. The present work is the first demonstration of pressure-induced frustration in the charge ordered state of AlV2O4. Synchrotron powder x-ray diffraction studies carried out at room temperature on AlV2O4 subjected to high pressure in a diamond anvil cell show that the charge ordered rhombohedral phase becomes unstable under the application of pressure and transforms to the frustrated cubic spinel structure. The frustration is found to be present even after pressure recovery. The possible role of pressure on vanadium t2g orbitals in understanding these observations is discussed.

  5. Alpha particles diffusion due to charge changes

    Energy Technology Data Exchange (ETDEWEB)

    Clauser, C. F., E-mail: cesar.clauser@ib.edu.ar; Farengo, R. [Centro Atómico Bariloche and Instituto Balseiro, Comisión Nacional de Energía Atómica and Universidad Nacional de Cuyo, Av. Bustillo 9500, 8400 Bariloche (Argentina)

    2015-12-15

    Alpha particles diffusion due to charge changes in a magnetized plasma is studied. Analytical calculations and numerical simulations are employed to show that this process can be very important in the pedestal-edge-SOL regions. This is the first study that presents clear evidence of the importance of atomic processes on the diffusion of alpha particles. A simple 1D model that includes inelastic collisions with plasma species, “cold” neutrals, and partially ionized species was employed. The code, which follows the exact particle orbits and includes the effect of inelastic collisions via a Monte Carlo type random process, runs on a graphic processor unit (GPU). The analytical and numerical results show excellent agreement when a uniform background (plasma and cold species) is assumed. The simulations also show that the gradients in the density of the plasma and cold species, which are large and opposite in the edge region, produce an inward flux of alpha particles. Calculations of the alpha particles flux reaching the walls or divertor plates should include these processes.

  6. Frequency chain to measure the 2S-8S/8D transitions in atomic hydrogen: measurement of the Rydberg constant in frequency unit; Chaine de frequence optique pour mesurer les transitions 2S-8S/8D dans l'atome d'hydrogene: mesure de la constante de Rydberg en unite de frequence

    Energy Technology Data Exchange (ETDEWEB)

    Nez, F

    1993-10-15

    The aim of this thesis is to make a pure measurement of the frequency of the 2S-8S/8D two-photon transition in atomic hydrogen. In that purpose we have built a frequency chain in which hydrogen frequencies are compared with the difference of two optical standards, the methane stabilized He-Ne laser (3.39 {mu}m) and the iodine stabilized He-Ne laser (633 nm). The radiation from a home made Ti-sapphire laser (TS2) at 778 nm is mixed, in a LiIO{sub 3} crystal, with the one of a auxiliary He-Ne laser at 3.39 {mu}m to produce a synthesized radiation at 633 nm. The frequency of the Ti-sapphire (TS1) laser used for the two photon excitation is 89 GHz away from the one of TS2. To compare these two lasers, we have used a Schottky diode. The two lasers and a microwave radiation at 89 GHz, produced by a Gunn diode, are focused on the Schottky diode. The Gunn diode is phase locked on an ultra-stable quartz oscillator. In this way, we have linked an optical frequency of atomic hydrogen to the cesium clock without interferometry. From our measurements, we have deduced a new value of the Rydberg constant: R{sub {infinity}} equals 109737.3156834 (24) cm{sup -1} with an uncertainty of 2.2 10{sup -11}. Our uncertainty is near the one of the Q.E.D calculations giving the theoretical values of the energy levels. This value, which is currently the most precise available, is in good agreement with the recent result obtained from the 1S-2S and 2S-4D transitions. (author)

  7. Atoms at the Science Fair

    Energy Technology Data Exchange (ETDEWEB)

    LeCompte, Robert G. [AEC Division of Technical Information; Wood, Burrell L. [AEC Division of Special Projects

    1968-01-01

    The United States Atomic Energy Commission has prepared this booklet to help young science fair exhibitors, their science teachers, project counselors, and parents. The booklet suggests some of the numerous nuclear topics on which students can base meaningful science projects. It offers all exhibitors advice on how to plan, design, and construct successful exhibits.

  8. Production of Charge in Heavy Ion Collisions

    CERN Document Server

    Pratt, Scott; Ratti, Claudia

    2015-01-01

    By analyzing preliminary experimental measurements of charge-balance functions from the STAR Collaboration at the Relativistic-Heavy-Ion Collider (RHIC), it is found that pictures where balancing charges are produced in a single surge, and therefore separated by a single length scale, are inconsistent with data. In contrast, a model that assumes two surges, one associated with the formation of a thermalized quark-gluon plasma and a second associated with hadronization, provides a far superior reproduction of the data. A statistical analysis of the model comparison finds that the two-surge model best reproduces the data if the charge production from the first surge is similar to expectations for equilibrated matter taken from lattice gauge theory. The charges created in the first surge appear to separate by approximately one unit of spatial rapidity before emission, while charges from the second wave appear to have separated by approximately a half unit or less.

  9. Scattering amplitudes and static atomic correction factors for the composition-sensitive 002 reflection in sphalerite ternary III-V and II-VI semiconductors.

    Science.gov (United States)

    Schowalter, M; Müller, K; Rosenauer, A

    2012-01-01

    Modified atomic scattering amplitudes (MASAs), taking into account the redistribution of charge due to bonds, and the respective correction factors considering the effect of static atomic displacements were computed for the chemically sensitive 002 reflection for ternary III-V and II-VI semiconductors. MASAs were derived from computations within the density functional theory formalism. Binary eight-atom unit cells were strained according to each strain state s (thin, intermediate, thick and fully relaxed electron microscopic specimen) and each concentration (x = 0, …, 1 in 0.01 steps), where the lattice parameters for composition x in strain state s were calculated using continuum elasticity theory. The concentration dependence was derived by computing MASAs for each of these binary cells. Correction factors for static atomic displacements were computed from relaxed atom positions by generating 50 × 50 × 50 supercells using the lattice parameter of the eight-atom unit cells. Atoms were randomly distributed according to the required composition. Polynomials were fitted to the composition dependence of the MASAs and the correction factors for the different strain states. Fit parameters are given in the paper.

  10. Atomic magnetometer

    Science.gov (United States)

    Schwindt, Peter [Albuquerque, NM; Johnson, Cort N [Albuquerque, NM

    2012-07-03

    An atomic magnetometer is disclosed which uses a pump light beam at a D1 or D2 transition of an alkali metal vapor to magnetically polarize the vapor in a heated cell, and a probe light beam at a different D2 or D1 transition to sense the magnetic field via a polarization rotation of the probe light beam. The pump and probe light beams are both directed along substantially the same optical path through an optical waveplate and through the heated cell to an optical filter which blocks the pump light beam while transmitting the probe light beam to one or more photodetectors which generate electrical signals to sense the magnetic field. The optical waveplate functions as a quarter waveplate to circularly polarize the pump light beam, and as a half waveplate to maintain the probe light beam linearly polarized.

  11. PubChem atom environments.

    Science.gov (United States)

    Hähnke, Volker D; Bolton, Evan E; Bryant, Stephen H

    2015-01-01

    Atom environments and fragments find wide-spread use in chemical information and cheminformatics. They are the basis of prediction models, an integral part in similarity searching, and employed in structure search techniques. Most of these methods were developed and evaluated on the relatively small sets of chemical structures available at the time. An analysis of fragment distributions representative of most known chemical structures was published in the 1970s using the Chemical Abstracts Service data system. More recently, advances in automated synthesis of chemicals allow millions of chemicals to be synthesized by a single organization. In addition, open chemical databases are readily available containing tens of millions of chemical structures from a multitude of data sources, including chemical vendors, patents, and the scientific literature, making it possible for scientists to readily access most known chemical structures. With this availability of information, one can now address interesting questions, such as: what chemical fragments are known today? How do these fragments compare to earlier studies? How unique are chemical fragments found in chemical structures? For our analysis, after hydrogen suppression, atoms were characterized by atomic number, formal charge, implicit hydrogen count, explicit degree (number of neighbors), valence (bond order sum), and aromaticity. Bonds were differentiated as single, double, triple or aromatic bonds. Atom environments were created in a circular manner focused on a central atom with radii from 0 (atom types) up to 3 (representative of ECFP_6 fragments). In total, combining atom types and atom environments that include up to three spheres of nearest neighbors, our investigation identified 28,462,319 unique fragments in the 46 million structures found in the PubChem Compound database as of January 2013. We could identify several factors inflating the number of environments involving transition metals, with many

  12. High Atom Number in Microsized Atom Traps

    Science.gov (United States)

    2015-12-14

    Final Performance Report on ONR Grant N00014-12-1-0608 High atom number in microsized atom traps for the period 15 May 2012 through 14 September...TYPE Final Technical Report 3. DATES COVERED (From - To) 05/15/2012-09/14/2012 4. TITLE AND SUBTITLE High atom number in microsized atom traps...forces for implementing a small-footprint, large-number atom -chip instrument. Bichromatic forces rely on absorption and stimulated emission to produce

  13. Detecting Neutral Atoms on an Atom Chip

    OpenAIRE

    Wilzbach, M.; Haase, A.; Schwarz, M; Heine, D.; Wicker, K.; Liu, X; Brenner, K. -H.; Groth, S.; Fernholz, Th.; Hessmo, B.; Schmiedmayer, J.

    2006-01-01

    Detecting single atoms (qubits) is a key requirement for implementing quantum information processing on an atom chip. The detector should ideally be integrated on the chip. Here we present and compare different methods capable of detecting neutral atoms on an atom chip. After a short introduction to fluorescence and absorption detection we discuss cavity enhanced detection of single atoms. In particular we concentrate on optical fiber based detectors such as fiber cavities and tapered fiber d...

  14. Charge and Energy Dependences of Ionization and Transfer for Helium in Collisions with Fast Charged Projectiles

    Institute of Scientific and Technical Information of China (English)

    FU Hong-Bin; WANG Bao-Hong; DING Bao-Wei; LIU Zhao-Yuan

    2009-01-01

    The classical method within the independent electron model is employed to investigate (i) charge dependences of single and double ionization for helium by various charged ions Aq+ (q = 1 - 8) at impact energies of 0.64 and 1.44 MeV/u, respectively, (ii) energy dependences of transfer ionization for helium by 0.5-3 MeV/u A8,9+ ions impact. The Lenz-Jensen model of the atom is applied instead of the Bohr model of the atom, and the impact-parameter dependences are also introduced into the calculations. Satisfactory agreement is found between theoretical and experimental data.

  15. Revised FINAL–REPORT NO. 2: INDEPENDENT CONFIRMATORY SURVEY SUMMARY AND RESULTS FOR THE ENRICO FERMI ATOMIC POWER PLANT, UNIT 1, NEWPORT, MICHIGAN (DOCKET NO. 50 16; RFTA 10-004) 2018-SR-02-1

    Energy Technology Data Exchange (ETDEWEB)

    Erika Bailey

    2011-10-27

    The Enrico Fermi Atomic Power Plant, Unit 1 (Fermi 1) was a fast breeder reactor design that was cooled by sodium and operated at essentially atmospheric pressure. On May 10, 1963, the Atomic Energy Commission (AEC) granted an operating license, DPR-9, to the Power Reactor Development Company (PRDC), a consortium specifically formed to own and operate a nuclear reactor at the Fermi 1 site. The reactor was designed for a maximum capability of 430 megawatts (MW); however, the maximum reactor power with the first core loading (Core A) was 200 MW. The primary system was filled with sodium in December 1960 and criticality was achieved in August 1963. The reactor was tested at low power during the first couple years of operation. Power ascension testing above 1 MW commenced in December 1965 immediately following the receipt of a high-power operating license. In October 1966 during power ascension, zirconium plates at the bottom of the reactor vessel became loose and blocked sodium coolant flow to some fuel subassemblies. Two subassemblies started to melt and the reactor was manually shut down. No abnormal releases to the environment occurred. Forty-two months later after the cause had been determined, cleanup completed, and the fuel replaced, Fermi 1 was restarted. However, in November 1972, PRDC made the decision to decommission Fermi 1 as the core was approaching its burn-up limit. The fuel and blanket subassemblies were shipped off-site in 1973. Following that, the secondary sodium system was drained and sent off-site. The radioactive primary sodium was stored on-site in storage tanks and 55 gallon (gal) drums until it was shipped off-site in 1984. The initial decommissioning of Fermi 1 was completed in 1975. Effective January 23, 1976, DPR-9 was transferred to the Detroit Edison Company (DTE) as a 'possession only' license (DTE 2010a). This report details the confirmatory activities performed during the second Oak Ridge Institute for Science and Education

  16. VARIOUS REGIMES OF CHARGE-DENSITY WAVES IN LAYERED COMPOUNDS

    NARCIS (Netherlands)

    Bakel, G.P.E.M. van; Hosson, J.Th.M. De

    1992-01-01

    In this paper we have subjected different layered transition-metal dichalcogenides to scanning tunneling microscopy to reveal the electronic charge distribution associated with the charge-density-wave (CDW) part of the superstructure, in addition to the atomic corrugation. The observations presented

  17. Review of Variable Generation Integration Charges

    Energy Technology Data Exchange (ETDEWEB)

    Porter, K.; Fink, S.; Buckley, M.; Rogers, J.; Hodge, B. M.

    2013-03-01

    The growth of wind and solar generation in the United States, and the expectation of continued growth of these technologies, dictates that the future power system will be operated in a somewhat different manner because of increased variability and uncertainty. A small number of balancing authorities have attempted to determine an 'integration cost' to account for these changes to their current operating practices. Some balancing authorities directly charge wind and solar generators for integration charges, whereas others add integration charges to projected costs of wind and solar in integrated resource plans or in competitive solicitations for generation. This report reviews the balancing authorities that have calculated variable generation integration charges and broadly compares and contrasts the methodologies they used to determine their specific integration charges. The report also profiles each balancing authority and how they derived wind and solar integration charges.

  18. Probing a Device's Active Atoms.

    Science.gov (United States)

    Studniarek, Michał; Halisdemir, Ufuk; Schleicher, Filip; Taudul, Beata; Urbain, Etienne; Boukari, Samy; Hervé, Marie; Lambert, Charles-Henri; Hamadeh, Abbass; Petit-Watelot, Sebastien; Zill, Olivia; Lacour, Daniel; Joly, Loïc; Scheurer, Fabrice; Schmerber, Guy; Da Costa, Victor; Dixit, Anant; Guitard, Pierre André; Acosta, Manuel; Leduc, Florian; Choueikani, Fadi; Otero, Edwige; Wulfhekel, Wulf; Montaigne, François; Monteblanco, Elmer Nahuel; Arabski, Jacek; Ohresser, Philippe; Beaurepaire, Eric; Weber, Wolfgang; Alouani, Mébarek; Hehn, Michel; Bowen, Martin

    2017-05-01

    Materials science and device studies have, when implemented jointly as "operando" studies, better revealed the causal link between the properties of the device's materials and its operation, with applications ranging from gas sensing to information and energy technologies. Here, as a further step that maximizes this causal link, the paper focuses on the electronic properties of those atoms that drive a device's operation by using it to read out the materials property. It is demonstrated how this method can reveal insight into the operation of a macroscale, industrial-grade microelectronic device on the atomic level. A magnetic tunnel junction's (MTJ's) current, which involves charge transport across different atomic species and interfaces, is measured while these atoms absorb soft X-rays with synchrotron-grade brilliance. X-ray absorption is found to affect magnetotransport when the photon energy and linear polarization are tuned to excite FeO bonds parallel to the MTJ's interfaces. This explicit link between the device's spintronic performance and these FeO bonds, although predicted, challenges conventional wisdom on their detrimental spintronic impact. The technique opens interdisciplinary possibilities to directly probe the role of different atomic species on device operation, and shall considerably simplify the materials science iterations within device research. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Multiply-negatively charged aluminium clusters and fullerenes

    Energy Technology Data Exchange (ETDEWEB)

    Walsh, Noelle

    2008-07-15

    Multiply negatively charged aluminium clusters and fullerenes were generated in a Penning trap using the 'electron-bath' technique. Aluminium monoanions were generated using a laser vaporisation source. After this, two-, three- and four-times negatively charged aluminium clusters were generated for the first time. This research marks the first observation of tetra-anionic metal clusters in the gas phase. Additionally, doubly-negatively charged fullerenes were generated. The smallest fullerene dianion observed contained 70 atoms. (orig.)

  20. Battery charging system

    Energy Technology Data Exchange (ETDEWEB)

    Carollo, J.A.; Kalinsky, W.A.

    1984-02-21

    A battery charger utilizes three basic modes of operation that includes a maintenance mode, a rapid charge mode and time controlled limited charging mode. The device utilizes feedback from the battery being charged of voltage, current and temperature to determine the mode of operation and the time period during which the battery is being charged.

  1. Comments on redefinition of SI units based on fundamental physical constants with fixed values

    CERN Document Server

    Khruschov, V V

    2011-01-01

    Advantages and disadvantages of fixation of fundamental physical constants' values for definition of SI units are considered. The case with a new definition of the mass unit on the base of a fixed value of the Avogadro constant is studied in detail. Criteria on choosing of a optimum FPC set with fixed values for the redefinition of the SI units are suggested. The minimal optimum FPC set that is consistent with the criteria is presented. The set comprises the speed of light, the constant of the ground state hyperfine transition of the caesium-133 atom, the Avogadro constant, the mass of the carbon-12 atom and the absolute magnitude of the electron charge. Comment on the redefinition of the kelvin is also made.

  2. Correlation-Driven Charge and Spin Fluctuations in LaCoO3

    Science.gov (United States)

    Karolak, M.; Izquierdo, M.; Molodtsov, S. L.; Lichtenstein, A. I.

    2015-07-01

    The spin transition in LaCoO3 has been investigated using density-functional theory in combination with dynamical mean-field theory employing continuous time quantum Monte Carlo and exact diagonalization impurity solvers. Calculations on the experimental rhombohedral atomic structure with two Co sites per unit cell show that an independent treatment of the Co atoms results in a ground state with strong charge fluctuations induced by electronic correlations. Each atom shows a contribution from either a d5 or a d7 state in addition to the main d6 state. These states play a relevant role in the spin transition which can be understood as a low spin-high spin (LS-HS) transition with significant contributions (˜10 % ) to the LS and HS states of d5 and d7 states, respectively. We report spectra as well as optical conductivity data for all cases. A thermodynamic analysis reveals a significant kinetic energy gain through introduction of charge fluctuations, which in addition to the potential energy reduction lowers the total energy of the system.

  3. Accelerating neutral atoms on a Table top

    Science.gov (United States)

    Krishnamurthy, M.; Rajendran, Rajeev; Madhu, T.; Kpm, Rishad; Narayanan, V.; Krishnakumar, E.

    2013-05-01

    Plasma accelerators driven by super strong laser fields couple unusually large energies to charged particles. Acceleration of neutral atoms from such strongly ionized plasmas have remained elusive. A laser based neutralizer can convert laser accelerated fast ion source to fast neutral atom source. We report a scheme to generate fast Argon atoms (up to 1 MeV) from an optical-field-ionized dense nano-cluster ensemble. Intense, ultrashort pulses ionize each atom in a Ar nanocluster to 8+ and coulomb explode ions to energies up to MeV. We show that in a dense cluster ensemble, the electrons that stream out of the focal volume collisionally excited clusters in the periphery of the focus to high lying Rydberg excited states and form a sheath of electronically excited clusters. Cross sections for reducing ions by charge transfer collisions are orders of magnitude larger with the electronically exited systems. Fast ions that stream through the excited cluster sheath are reduced to neutral atoms with no change in momentum. We show that the scheme can covert ions to neutral atoms with nearly 100% efficiency, transferring 8 electrons per atom in a few mm span of the supersonic jet.

  4. "Bohr's Atomic Model."

    Science.gov (United States)

    Willden, Jeff

    2001-01-01

    "Bohr's Atomic Model" is a small interactive multimedia program that introduces the viewer to a simplified model of the atom. This interactive simulation lets students build an atom using an atomic construction set. The underlying design methodology for "Bohr's Atomic Model" is model-centered instruction, which means the central model of the…

  5. The atomic orbitals of the topological atom.

    Science.gov (United States)

    Ramos-Cordoba, Eloy; Salvador, Pedro; Mayer, István

    2013-06-07

    The effective atomic orbitals have been realized in the framework of Bader's atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows that only a limited number of effective atomic orbitals exhibit significant occupation numbers. These correspond to atomic hybrids that closely resemble the core and valence shells of the atom. The occupation numbers of the remaining effective orbitals are almost negligible, except for atoms with hypervalent character. In addition, the molecular orbitals of a calculation can be exactly expressed as a linear combination of this orthonormalized set of numerical atomic orbitals, and the Mulliken population analysis carried out on this basis set exactly reproduces the original QTAIM atomic populations of the atoms. Approximate expansion of the molecular orbitals over a much reduced set of orthogonal atomic basis functions can also be accomplished to a very good accuracy with a singular value decomposition procedure.

  6. Hollow-atom probing of surfaces

    NARCIS (Netherlands)

    Limburg, J.

    1997-01-01

    This paper discusses the mechanisms governing the formation and decay of hollow atoms in front of (semi) conducting and insulating surfaces. First, the primary neutralization of the highly charged ions is treated in terms of the classical overbarrier model. Different views are presented. Then the mo

  7. Asymptotics for Two-dimensional Atoms

    DEFF Research Database (Denmark)

    Nam, Phan Thanh; Portmann, Fabian; Solovej, Jan Philip

    2012-01-01

    We prove that the ground state energy of an atom confined to two dimensions with an infinitely heavy nucleus of charge $Z>0$ and $N$ quantum electrons of charge -1 is $E(N,Z)=-{1/2}Z^2\\ln Z+(E^{\\TF}(\\lambda)+{1/2}c^{\\rm H})Z^2+o(Z^2)$ when $Z\\to \\infty$ and $N/Z\\to \\lambda$, where $E^{\\TF}(\\lambd......We prove that the ground state energy of an atom confined to two dimensions with an infinitely heavy nucleus of charge $Z>0$ and $N$ quantum electrons of charge -1 is $E(N,Z)=-{1/2}Z^2\\ln Z+(E^{\\TF}(\\lambda)+{1/2}c^{\\rm H})Z^2+o(Z^2)$ when $Z\\to \\infty$ and $N/Z\\to \\lambda$, where $E......^{\\TF}(\\lambda)$ is given by a Thomas-Fermi type variational problem and $c^{\\rm H}\\approx -2.2339$ is an explicit constant. We also show that the radius of a two-dimensional neutral atom is unbounded when $Z\\to \\infty$, which is contrary to the expected behavior of three-dimensional atoms....

  8. Charge transfer in ultracold gases via Feshbach resonances

    Science.gov (United States)

    Gacesa, Marko; Côté, Robin

    2017-06-01

    We investigate the prospects of using magnetic Feshbach resonance to control charge exchange in ultracold collisions of heteroisotopic combinations of atoms and ions of the same element. The proposed treatment, readily applicable to alkali or alkaline-earth metals, is illustrated on cold collisions of +9Be and 10Be. Feshbach resonances are characterized by quantum scattering calculations in a coupled-channel formalism that includes non-Born-Oppenheimer terms originating from the nuclear kinetic operator. Near a resonance predicted at 322 G, we find the charge exchange rate coefficient to rise from practically zero to values greater than 10-12cm3 /s. Our results suggest controllable charge exchange processes between different isotopes of suitable atom-ion pairs, with potential applications to quantum systems engineered to study charge diffusion in trapped cold atom-ion mixtures and emulate many-body physics.

  9. Magnetic charge quantisation and fractionally charged quarks

    NARCIS (Netherlands)

    Hooft, G. 't

    1976-01-01

    If magnetic monopoles with Schwinger's value of the magnetic charge would exist then that would pose serious restrictions on theories with fractionally charged quarks, even if they are confined. Weak and electromagnetic interactions must be unified with color, leading to a Weinberg angle w close to

  10. Transformational leadership training programme for charge nurses.

    Science.gov (United States)

    Duygulu, Sergul; Kublay, Gulumser

    2011-03-01

    This paper is a report of an evaluation of the effects of a transformational leadership training programme on Unit Charge Nurses' leadership practices. Current healthcare regulations in the European Union and accreditation efforts of hospitals for their services mandate transformation in healthcare services in Turkey. Therefore, the transformational leadership role of nurse managers is vital in determining and achieving long-term goals in this process. The sample consisted of 30 Unit Charge Nurses with a baccalaureate degree and 151 observers at two university hospitals in Turkey. Data were collected using the Leadership Practices Inventory-Self and Observer (applied four times during a 14-month study process from December 2005 to January 2007). The transformational leadership training programme had theoretical (14 hours) and individual study (14 hours) in five sections. Means, standard deviations and percentages, repeated measure tests and two-way factor analysis were used for analysis. According the Leadership Practices Inventory-Self and Observer ratings, leadership practices increased statistically significantly with the implementation of the programme. There were no significant differences between groups in age, length of time in current job and current position. The Unit Charge Nurses Leadership Practices Inventory self-ratings were significantly higher than those of the observers. There is a need to develop similar programmes to improve the leadership skills of Unit Charge Nurses, and to make it mandatory for nurses assigned to positions of Unit Charge Nurse to attend this kind of leadership programme. © 2010 Blackwell Publishing Ltd.

  11. A Variational Monte Carlo Approach to Atomic Structure

    Science.gov (United States)

    Davis, Stephen L.

    2007-01-01

    The practicality and usefulness of variational Monte Carlo calculations to atomic structure are demonstrated. It is found to succeed in quantitatively illustrating electron shielding, effective nuclear charge, l-dependence of the orbital energies, and singlet-tripetenergy splitting and ionization energy trends in atomic structure theory.

  12. Some applications of the Faddeev-Yakubovsky equations to the cold-atom physics; Quelques applications des equations de Faddeev-Yakubovsky a la physique des atomes froids

    Energy Technology Data Exchange (ETDEWEB)

    Carbonell, J. [Laboratoire physique subatomique et cosmologie, universite Jospeh-Fourier, CNRS/IN2P3, 53, avenue des Martyrs, 38026 Grenoble cedex (France); Deltuva, A. [Centro de Fisica Nuclear da Universidade de Lisboa, P-1649-003 Lisboa (Portugal); Lazauskas, R. [IPHC, IN2P3-CNRS/universite Louis-Pasteur, BP 28, 67037 Strasbourg cedex 2 (France)

    2011-01-15

    We present some recent applications of the Faddeev-Yakubovsky equations in describing atomic bound and scattering problems. We consider the scattering of a charged particle X by atomic hydrogen with special interest in X = p,e{sup {+-},} systems of cold bosonic molecules and the bound and scattering properties of N=3 and N=4 atomic {sup 4}He multimers. (authors)

  13. The net charge at interfaces between insulators

    Science.gov (United States)

    Bristowe, N. C.; Littlewood, P. B.; Artacho, Emilio

    2011-03-01

    The issue of the net charge at insulating oxide interfaces is briefly reviewed with the ambition of dispelling myths of such charges being affected by covalency and related charge density effects. For electrostatic analysis purposes, the net charge at such interfaces is defined by the counting of discrete electrons and core ion charges, and by the definition of the reference polarization of the separate, unperturbed bulk materials. The arguments are illustrated for the case of a thin film of LaAlO3 over SrTiO3 in the absence of free carriers, for which the net charge is exactly 0.5e per interface formula unit, if the polarization response in both materials is referred to zero bulk values. Further consequences of the argument are extracted for structural and chemical alterations of such interfaces, in which internal rearrangements are distinguished from extrinsic alterations (changes of stoichiometry, redox processes), only the latter affecting the interfacial net charge. The arguments are reviewed alongside the proposal of Stengel and Vanderbilt (2009 Phys. Rev. B 80 241103) of using formal polarization values instead of net interfacial charges, based on the interface theorem of Vanderbilt and King-Smith (1993 Phys. Rev. B 48 4442-55). Implications for non-centrosymmetric materials are discussed, as well as for interfaces for which the charge mismatch is an integer number of polarization quanta.

  14. Atomic phase diagram

    Institute of Scientific and Technical Information of China (English)

    LI Shichun

    2004-01-01

    Based on the Thomas-Fermi-Dirac-Cheng model, atomic phase diagram or electron density versus atomic radius diagram describing the interaction properties of atoms of different kinds in equilibrium state is developed. Atomic phase diagram is established based on the two-atoms model. Besides atomic radius, electron density and continuity condition for electron density on interfaces between atoms, the lever law of atomic phase diagram involving other physical parameters is taken into account, such as the binding energy, for the sake of simplicity.

  15. Scintillation Detectors for Charged Particles and Photons

    CERN Document Server

    Lecoq, P

    2011-01-01

    Scintillation Detectors for Charged Particles and Photons in 'Charged Particle Detectors - Particle Detectors and Detector Systems', part of 'Landolt-Börnstein - Group I Elementary Particles, Nuclei and Atoms: Numerical Data and Functional Relationships in Science and Technology, Volume 21B1: Detectors for Particles and Radiation. Part 1: Principles and Methods'. This document is part of Part 1 'Principles and Methods' of Subvolume B 'Detectors for Particles and Radiation' of Volume 21 'Elementary Particles' of Landolt-Börnstein - Group I 'Elementary Particles, Nuclei and Atoms'. It contains the Subsection '3.1.1 Scintillation Detectors for Charged Particles and Photons' of Section '3.1 Charged Particle Detectors' of Chapter '3 Particle Detectors and Detector Systems' with the content: 3.1.1 Scintillation Detectors for Charged Particles and Photons 3.1.1.1 Basic detector principles and scintillator requirements 3.1.1.1.1 Interaction of ionizing radiation with scintillator material 3.1.1.1.2 Important scint...

  16. Convergent variational calculation of positronium-hydrogen-atom scattering lengths

    CERN Document Server

    Adhikari, S K; Adhikari, Sadhan K.; Mandal, Puspajit

    2001-01-01

    We present a convergent variational basis-set calculational scheme for elastic scattering of positronium atom by hydrogen atom in S wave. Highly correlated trial functions with appropriate symmetry are needed for achieving convergence. We report convergent results for scattering lengths in atomic units for both singlet ($=3.49\\pm 0.20$) and triplet ($=2.46\\pm 0.10$) states.

  17. Natural and artificial atoms for quantum computation

    Energy Technology Data Exchange (ETDEWEB)

    Buluta, Iulia; Ashhab, Sahel; Nori, Franco, E-mail: fnori@riken.jp [Advanced Science Institute, RIKEN, Wako-shi, Saitama, 351-0198 (Japan)

    2011-10-15

    Remarkable progress towards realizing quantum computation has been achieved using natural and artificial atoms as qubits. This paper presents a brief overview of the current status of different types of qubits. On the one hand, natural atoms (such as neutral atoms and ions) have long coherence times, and could be stored in large arrays, providing ideal 'quantum memories'. On the other hand, artificial atoms (such as superconducting circuits or semiconductor quantum dots) have the advantage of custom-designed features and could be used as 'quantum processing units'. Natural and artificial atoms can be coupled with each other and can also be interfaced with photons for long-distance communications. Hybrid devices made of natural/artificial atoms and photons may provide the next-generation design for quantum computers.

  18. Quantum dynamics of charge state in silicon field evaporation

    Directory of Open Access Journals (Sweden)

    Elena P. Silaeva

    2016-08-01

    Full Text Available The charge state of an ion field-evaporating from a silicon-atom cluster is analyzed using time-dependent density functional theory coupled to molecular dynamics. The final charge state of the ion is shown to increase gradually with increasing external electrostatic field in agreement with the average charge state of silicon ions detected experimentally. When field evaporation is triggered by laser-induced electronic excitations the charge state also increases with increasing intensity of the laser pulse. At the evaporation threshold, the charge state of the evaporating ion does not depend on the electrostatic field due to the strong contribution of laser excitations to the ionization process both at low and high laser energies. A neutral silicon atom escaping the cluster due to its high initial kinetic energy is shown to be eventually ionized by external electrostatic field.

  19. Millimeter Wave Scattering from Neutral and Charged Water Droplets

    CERN Document Server

    Heifetz, Alexander; Liao, Shaolin; Gopalsami, N Sami; Raptis, A C Paul

    2010-01-01

    We investigated 94GHz millimeter wave (MMW) scattering from neutral and charged water mist produced in the laboratory with an ultrasonic atomizer. Diffusion charging of the mist was accomplished with a negative ion generator (NIG). We observed increased forward and backscattering of MMW from charged mist, as compared to MMW scattering from an uncharged mist. In order to interpret the experimental results, we developed a model based on classical electrodynamics theory of scattering from a dielectric sphere with diffusion-deposited mobile surface charge. In this approach, scattering and extinction cross-sections are calculated for a charged Rayleigh particle with effective dielectric constant consisting of the volume dielectric function of the neutral sphere and surface dielectric function due to the oscillation of the surface charge in the presence of applied electric field. For small droplets with (radius smaller than 100nm), this model predicts increased MMW scattering from charged mist, which is qualitative...

  20. Charge Transfer in Nanocrystalline Semiconductor Electrodes

    Directory of Open Access Journals (Sweden)

    M. Bouroushian

    2013-01-01

    Full Text Available Nanocrystalline electrodes in liquid junction devices possess a number of unique properties arising from their convoluted structure and the dimensions of their building units. The light-induced charge separation and transport in photoelectrochemical systems using nanocrystalline/nanoporous semiconductor electrodes is discussed here in connection with the basic principles of the (Schottky barrier theory. Recent models for charge transfer kinetics in normal and unipolar (dye-sensitized cells are reviewed, and novel concepts and materials are considered.

  1. Cold Matter Assembled Atom-by-Atom

    CERN Document Server

    Endres, Manuel; Keesling, Alexander; Levine, Harry; Anschuetz, Eric R; Krajenbrink, Alexandre; Senko, Crystal; Vuletic, Vladan; Greiner, Markus; Lukin, Mikhail D

    2016-01-01

    The realization of large-scale fully controllable quantum systems is an exciting frontier in modern physical science. We use atom-by-atom assembly to implement a novel platform for the deterministic preparation of regular arrays of individually controlled cold atoms. In our approach, a measurement and feedback procedure eliminates the entropy associated with probabilistic trap occupation and results in defect-free arrays of over 50 atoms in less than 400 ms. The technique is based on fast, real-time control of 100 optical tweezers, which we use to arrange atoms in desired geometric patterns and to maintain these configurations by replacing lost atoms with surplus atoms from a reservoir. This bottom-up approach enables controlled engineering of scalable many-body systems for quantum information processing, quantum simulations, and precision measurements.

  2. JET VELOCITY OF LINEAR SHAPED CHARGES

    Directory of Open Access Journals (Sweden)

    Vječislav Bohanek

    2012-12-01

    Full Text Available Shaped explosive charges with one dimension significantly larger than the other are called linear shaped charges. Linear shaped charges are used in various industries and are applied within specific technologies for metal cutting, such as demolition of steel structures, separating spent rocket fuel tanks, demining, cutting holes in the barriers for fire service, etc. According to existing theories and models efficiency of linear shaped charges depends on the kinetic energy of the jet which is proportional to square of jet velocity. The original method for measuring velocity of linear shaped charge jet is applied in the aforementioned research. Measurements were carried out for two different linear materials, and the results are graphically presented, analysed and compared. Measurement results show a discrepancy in the measured velocity of the jet for different materials with the same ratio between linear and explosive mass (M/C per unit of surface, which is not described by presented models (the paper is published in Croatian.

  3. Handbook for highly charged ion spectroscopic research

    CERN Document Server

    Hutton, Roger; Currell, Fred; Martinson, Indrek; Hagmann, Siegbert

    2011-01-01

    Highly charged ions are key research objects in atomic physics. Precision spectroscopy of such ions provides a powerful tool for exploring relativistic and quantum electrodynamics effects. Additionally, the interaction of high-energy heavy-ions with matter is itself a topic of importance in many areas of applied physics, including fusion and plasma physics, accelerator physics, materials science and semiconductor device preparation and behavior. This work provides a complete overview of modern methods of studying highly charged ions. With chapters covering everything from the essential backgro

  4. Photonic, Electronic and Atomic Collisions

    Science.gov (United States)

    Fainstein, Pablo D.; Lima, Marco Aurelio P.; Miraglia, Jorge E.; Montenegro, Eduardo C.; Rivarola, Roberto D.

    2006-11-01

    Plenary. Electron collisions - past, present and future / J. W. McConkey. Collisions of slow highly charged ions with surfaces / J. Burgdörfer ... [et al.]. Atomic collisions studied with "reaction-microscopes" / R. Moshammer ... [et al.]. Rydberg atoms: a microscale laboratory for studying electron-molecule tnteractions / F. B. Dunning -- Collisions involvintg photons. Quantum control of photochemical reaction dynamics and molecular functions / M. Yamaki ... [et al.]. Manipulating and viewing Rydberg wavepackets / R. R. Jones. Angle-resolved photoelectrons as a probe of strong-field interactions / M. Vrakking. Ultracold Rydberg atoms in a structured environment / I. C. H. Liu and J. M. Rost. Synchrotron-radiation-based recoil ion momentum spectroscopy of laser cooled and trapped cesium atoms / L. H. Coutinho. Reconstruction of attosecond pulse trains / Y. Mairesse ... [et al.]. Selective excitation of metastable atomic states by Femto- and attosecond laser pulses / A. D. Kondorskiy. Accurate calculations of triple differential cross sections for double photoionization of the hygrogen molecule / W. Vanroose ... [et al.]. Double and triple photoionization of Li and Be / J. Colgan, M. S. Pindzola and F. Robicheaux. Few/many body dynamics in strong laser fields / J. Zanghellini and T. Brabec. Rescattering-induced effects in electron-atom scattering in the presence of a circularly polarized laser field / A. V. Flegel ... [et al.]. Multidimensional photoelectron spectroscopy / P. Lablanquie ... [et al.]. Few photon and strongly driven transitions in the XUV and beyond / P. Lambropoulos, L. A. A. Nikolopoulos and S. I. Themelis. Ionization dynamics of atomic clusters in intense laser pulses / U. Saalmann and J. M. Rost. On the second order autocorrelation of an XUV attosecond pulse train / E. P. Benis ... [et al.]. Evidence for rescattering in molecular dissociation / I. D. Williams ... [et al.]. Photoionizing ions using synchrotron radiation / R. Phaneuf. Photo double

  5. Linear shaped charge

    Energy Technology Data Exchange (ETDEWEB)

    Peterson, David; Stofleth, Jerome H.; Saul, Venner W.

    2017-07-11

    Linear shaped charges are described herein. In a general embodiment, the linear shaped charge has an explosive with an elongated arrowhead-shaped profile. The linear shaped charge also has and an elongated v-shaped liner that is inset into a recess of the explosive. Another linear shaped charge includes an explosive that is shaped as a star-shaped prism. Liners are inset into crevices of the explosive, where the explosive acts as a tamper.

  6. Energy Transfer of a Shaped Charge.

    Energy Technology Data Exchange (ETDEWEB)

    Milinazzo, Jared Joseph [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2016-11-01

    A cylinder of explosive with a hollow cavity on one and a detonator at the other is considered a hollow charge. When the explosive is detonated the detonation products form a localized intense force. If the hollow charge is placed near or in contact with a steel plate then the damage to the plate is greater than a solid cylinder of explosive even though there is a greater amount of explosive in the latter charge. The hollow cavity can take almost any geometrical shape with differing amounts of damage associated with each shape. This phenomenon is known in the United States as the Munroe effect.

  7. Complexation behavior of oppositely charged polyelectrolytes: Effect of charge distribution

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Mingtian; Li, Baohui, E-mail: dliang@pku.edu.cn, E-mail: baohui@nankai.edu.cn [School of Physics and Key Laboratory of Functional Polymer Materials of Ministry of Education, Nankai University, Tianjin 300071 (China); Zhou, Jihan; Su, Cuicui; Niu, Lin; Liang, Dehai, E-mail: dliang@pku.edu.cn, E-mail: baohui@nankai.edu.cn [Beijing National Laboratory for Molecular Sciences and the Key Laboratory of Polymer Chemistry and Physics of Ministry of Education, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China)

    2015-05-28

    Complexation behavior of oppositely charged polyelectrolytes in a solution is investigated using a combination of computer simulations and experiments, focusing on the influence of polyelectrolyte charge distributions along the chains on the structure of the polyelectrolyte complexes. The simulations are performed using Monte Carlo with the replica-exchange algorithm for three model systems where each system is composed of a mixture of two types of oppositely charged model polyelectrolyte chains (EGEG){sub 5}/(KGKG){sub 5}, (EEGG){sub 5}/(KKGG){sub 5}, and (EEGG){sub 5}/(KGKG){sub 5}, in a solution including explicit solvent molecules. Among the three model systems, only the charge distributions along the chains are not identical. Thermodynamic quantities are calculated as a function of temperature (or ionic strength), and the microscopic structures of complexes are examined. It is found that the three systems have different transition temperatures, and form complexes with different sizes, structures, and densities at a given temperature. Complex microscopic structures with an alternating arrangement of one monolayer of E/K monomers and one monolayer of G monomers, with one bilayer of E and K monomers and one bilayer of G monomers, and with a mixture of monolayer and bilayer of E/K monomers in a box shape and a trilayer of G monomers inside the box are obtained for the three mixture systems, respectively. The experiments are carried out for three systems where each is composed of a mixture of two types of oppositely charged peptide chains. Each peptide chain is composed of Lysine (K) and glycine (G) or glutamate (E) and G, in solution, and the chain length and amino acid sequences, and hence the charge distribution, are precisely controlled, and all of them are identical with those for the corresponding model chain. The complexation behavior and complex structures are characterized through laser light scattering and atomic force microscopy measurements. The order

  8. Charge exchange and energy loss of slow highly charged ions in 1 nm thick carbon nanomembranes.

    Science.gov (United States)

    Wilhelm, Richard A; Gruber, Elisabeth; Ritter, Robert; Heller, René; Facsko, Stefan; Aumayr, Friedrich

    2014-04-18

    Experimental charge exchange and energy loss data for the transmission of slow highly charged Xe ions through ultrathin polymeric carbon membranes are presented. Surprisingly, two distinct exit charge state distributions accompanied by charge exchange dependent energy losses are observed. The energy loss for ions exhibiting large charge loss shows a quadratic dependency on the incident charge state indicating that equilibrium stopping force values do not apply in this case. Additional angle resolved transmission measurements point on a significant contribution of elastic energy loss. The observations show that regimes of different impact parameters can be separated and thus a particle's energy deposition in an ultrathin solid target may not be described in terms of an averaged energy loss per unit length.

  9. Relativistic calculations of screening parameters and atomic radii of neutral atoms

    Science.gov (United States)

    Guerra, M.; Amaro, P.; Santos, J. P.; Indelicato, P.

    2017-09-01

    Calculations of the effective nuclear charge for elements with 1 ≤ Z ≤ 118 have been performed in a Dirac-Fock approach including all relativistic effects as well as contributions from quantum electrodynamics. Maximum charge density for every subshell of every element in the periodic table was also computed in the same framework as well as atomic radii based on the total charge density. Results were compared with the extensively cited works of Clementi et al., obtained in the 1960s with Roothan's self-consistent-field method.

  10. QTAIM charge-charge flux-dipole flux interpretation of electronegativity and potential models of the fluorochloromethane mean dipole moment derivatives.

    Science.gov (United States)

    Silva, Arnaldo F; da Silva, João V; Haiduke, R L A; Bruns, Roy E

    2011-11-17

    Infrared fundamental vibrational intensities and quantum theory atoms in molecules (QTAIM) charge-charge flux-dipole flux (CCFDF) contributions to the polar tensors of the fluorochloromethanes have been calculated at the QCISD/cc-pVTZ level. A root-mean-square error of 20.0 km mol(-1) has been found compared to an experimental error estimate of 14.4 and 21.1 km mol(-1) for MP2/6-311++G(3d,3p) results. The errors in the QCISD polar tensor elements and mean dipole moment derivatives are 0.059 e when compared with the experimental values. Both theoretical levels provide results showing that the dynamical charge and dipole fluxes provide significant contributions to the mean dipole moment derivatives and tend to be of opposite signs canceling one another. Although the experimental mean dipole moment derivative values suggest that all the fluorochloromethane molecules have electronic structures consistent with a simple electronegativity model with transferable atomic charges for their terminal atoms, the QTAIM/CCFDF models confirm this only for the fluoromethanes. Whereas the fluorine atom does not suffer a saturation effect in its capacity to drain electronic charge from carbon atoms that are attached to other fluorine and chlorine atoms, the zero flux electronic charge of the chlorine atom depends on the number and kind of the other substituent atoms. Both the QTAIM carbon charges (r = 0.990) and mean dipole moment derivatives (r = 0.996) are found to obey Siegbahn's potential model for carbon 1s electron ionization energies at the QCISD/cc-pVTZ level. The latter is a consequence of the carbon mean derivatives obeying the electronegativity model and not necessarily to their similarities with atomic charges. Atomic dipole contributions to the neighboring atom electrostatic potentials of the fluorochloromethanes are found to be of comparable size to the atomic charge contributions and increase the accuracy of Siegbahn's model for the QTAIM charge model results

  11. Charging Graphene for Energy Storage

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Jun

    2014-10-06

    Since 2004, graphene, including single atomic layer graphite sheet, and chemically derived graphene sheets, has captured the imagination of researchers for energy storage because of the extremely high surface area (2630 m2/g) compared to traditional activated carbon (typically below 1500 m2/g), excellent electrical conductivity, high mechanical strength, and potential for low cost manufacturing. These properties are very desirable for achieving high activity, high capacity and energy density, and fast charge and discharge. Chemically derived graphene sheets are prepared by oxidation and reduction of graphite1 and are more suitable for energy storage because they can be made in large quantities. They still contain multiply stacked graphene sheets, structural defects such as vacancies, and oxygen containing functional groups. In the literature they are also called reduced graphene oxide, or functionalized graphene sheets, but in this article they are all referred to as graphene for easy of discussion. Two important applications, batteries and electrochemical capacitors, have been widely investigated. In a battery material, the redox reaction occurs at a constant potential (voltage) and the energy is stored in the bulk. Therefore, the energy density is high (more than 100 Wh/kg), but it is difficult to rapidly charge or discharge (low power, less than 1 kW/kg)2. In an electrochemical capacitor (also called supercapacitors or ultracapacitor in the literature), the energy is stored as absorbed ionic species at the interface between the high surface area carbon and the electrolyte, and the potential is a continuous function of the state-of-charge. The charge and discharge can happen rapidly (high power, up to 10 kW/kg) but the energy density is low, less than 10 Wh/kg2. A device that can have both high energy and high power would be ideal.

  12. First-principles study of ternary graphite compounds cointercalated with alkali atoms (Li, Na, and K) and alkylamines towards alkali ion battery applications

    Science.gov (United States)

    Ri, Gum-Chol; Yu, Chol-Jun; Kim, Jin-Song; Hong, Song-Nam; Jong, Un-Gi; Ri, Mun-Hyok

    2016-08-01

    First-principles calculations were carried out to investigate the structural, energetic, and electronic properties of ternary graphite compounds cointercalated with alkali atoms (AM = Li, Na, and K) and normal alkylamine molecules (nCx; x = 1, 2, 3, 4), denoted as AM-nCx-GICs. From the optimization of the orthorhombic unit cells for the crystalline compounds, it was found that, with the increase in the atomic number of alkali atoms, the layer separations decrease in contrast to AM-GICs, while the bond lengths between alkali atoms and graphene layer, and nitrogen atom of alkylamine increase. The calculated formation energies and interlayer binding energies of AM-nC3-GICs indicate that the compounds is increasingly stabilized from Li to K, and the energy barriers for migration of alkali atoms suggest that alkali cation with larger ionic radius diffuses more smoothly in graphite, being similar to AM-GICs. Through the analysis of electronic properties, it was established that more extent of electronic charge is transferred from more electropositive alkali atom to the carbon ring of graphene layer, and the hybridization of valence electron orbitals between alkylamine molecules and graphene layer is occurred.

  13. Electrostatic atomization--Experiment, theory and industrial applications

    Science.gov (United States)

    Okuda, H.; Kelly, Arnold J.

    1996-05-01

    Experimental and theoretical research has been initiated at the Princeton Plasma Physics Laboratory on the electrostatic atomization process in collaboration with Charged Injection Corporation. The goal of this collaboration is to set up a comprehensive research and development program on the electrostatic atomization at the Princeton Plasma Physics Laboratory so that both institutions can benefit from the collaboration. Experimental, theoretical and numerical simulation approaches are used for this purpose. An experiment consisting of a capillary sprayer combined with a quadrupole mass filter and a charge detector was installed at the Electrostatic Atomization Laboratory to study fundamental properties of the charged droplets such as the distribution of charges with respect to the droplet radius. In addition, a numerical simulation model is used to study interaction of beam electrons with atmospheric pressure water vapor, supporting an effort to develop an electrostatic water mist fire-fighting nozzle.

  14. Electron Charged Graphite-based Hydrogen Storage Material

    Energy Technology Data Exchange (ETDEWEB)

    Dr. Chinbay Q. Fan; D Manager

    2012-03-14

    The electron-charge effects have been demonstrated to enhance hydrogen storage capacity using materials which have inherent hydrogen storage capacities. A charge control agent (CCA) or a charge transfer agent (CTA) was applied to the hydrogen storage material to reduce internal discharge between particles in a Sievert volumetric test device. GTI has tested the device under (1) electrostatic charge mode; (2) ultra-capacitor mode; and (3) metal-hydride mode. GTI has also analyzed the charge distribution on storage materials. The charge control agent and charge transfer agent are needed to prevent internal charge leaks so that the hydrogen atoms can stay on the storage material. GTI has analyzed the hydrogen fueling tank structure, which contains an air or liquid heat exchange framework. The cooling structure is needed for hydrogen fueling/releasing. We found that the cooling structure could be used as electron-charged electrodes, which will exhibit a very uniform charge distribution (because the cooling system needs to remove heat uniformly). Therefore, the electron-charge concept does not have any burden of cost and weight for the hydrogen storage tank system. The energy consumption for the electron-charge enhancement method is quite low or omitted for electrostatic mode and ultra-capacitor mode in comparison of other hydrogen storage methods; however, it could be high for the battery mode.

  15. Biological atomism and cell theory.

    Science.gov (United States)

    Nicholson, Daniel J

    2010-09-01

    Biological atomism postulates that all life is composed of elementary and indivisible vital units. The activity of a living organism is thus conceived as the result of the activities and interactions of its elementary constituents, each of which individually already exhibits all the attributes proper to life. This paper surveys some of the key episodes in the history of biological atomism, and situates cell theory within this tradition. The atomistic foundations of cell theory are subsequently dissected and discussed, together with the theory's conceptual development and eventual consolidation. This paper then examines the major criticisms that have been waged against cell theory, and argues that these too can be interpreted through the prism of biological atomism as attempts to relocate the true biological atom away from the cell to a level of organization above or below it. Overall, biological atomism provides a useful perspective through which to examine the history and philosophy of cell theory, and it also opens up a new way of thinking about the epistemic decomposition of living organisms that significantly departs from the physicochemical reductionism of mechanistic biology.

  16. Resonant quantum transitions in trapped antihydrogen atoms.

    Science.gov (United States)

    Amole, C; Ashkezari, M D; Baquero-Ruiz, M; Bertsche, W; Bowe, P D; Butler, E; Capra, A; Cesar, C L; Charlton, M; Deller, A; Donnan, P H; Eriksson, S; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Gutierrez, A; Hangst, J S; Hardy, W N; Hayden, M E; Humphries, A J; Isaac, C A; Jonsell, S; Kurchaninov, L; Little, A; Madsen, N; McKenna, J T K; Menary, S; Napoli, S C; Nolan, P; Olchanski, K; Olin, A; Pusa, P; Rasmussen, C Ø; Robicheaux, F; Sarid, E; Shields, C R; Silveira, D M; Stracka, S; So, C; Thompson, R I; van der Werf, D P; Wurtele, J S

    2012-03-07

    The hydrogen atom is one of the most important and influential model systems in modern physics. Attempts to understand its spectrum are inextricably linked to the early history and development of quantum mechanics. The hydrogen atom's stature lies in its simplicity and in the accuracy with which its spectrum can be measured and compared to theory. Today its spectrum remains a valuable tool for determining the values of fundamental constants and for challenging the limits of modern physics, including the validity of quantum electrodynamics and--by comparison with measurements on its antimatter counterpart, antihydrogen--the validity of CPT (charge conjugation, parity and time reversal) symmetry. Here we report spectroscopy of a pure antimatter atom, demonstrating resonant quantum transitions in antihydrogen. We have manipulated the internal spin state of antihydrogen atoms so as to induce magnetic resonance transitions between hyperfine levels of the positronic ground state. We used resonant microwave radiation to flip the spin of the positron in antihydrogen atoms that were magnetically trapped in the ALPHA apparatus. The spin flip causes trapped anti-atoms to be ejected from the trap. We look for evidence of resonant interaction by comparing the survival rate of trapped atoms irradiated with microwaves on-resonance to that of atoms subjected to microwaves that are off-resonance. In one variant of the experiment, we detect 23 atoms that survive in 110 trapping attempts with microwaves off-resonance (0.21 per attempt), and only two atoms that survive in 103 attempts with microwaves on-resonance (0.02 per attempt). We also describe the direct detection of the annihilation of antihydrogen atoms ejected by the microwaves.

  17. Charge stripe structure in FeTe

    Energy Technology Data Exchange (ETDEWEB)

    Kawashima, Y., E-mail: yukik@eng.hokudai.ac.jp [Department of Applied Physics, Hokkaido University, Sapporo 060-8628 (Japan); Ichimura, K. [Department of Applied Physics, Hokkaido University, Sapporo 060-8628 (Japan); Center of Education and Research for Topological Science and Technology, Hokkaido University, Sapporo 060-8628 (Japan); Ishioka, J. [Department of Applied Physics, Hokkaido University, Sapporo 060-8628 (Japan); Kurosawa, T. [Department of Physics, Hokkaido University, Sapporo 060-0810 (Japan); Oda, M. [Center of Education and Research for Topological Science and Technology, Hokkaido University, Sapporo 060-8628 (Japan); Department of Physics, Hokkaido University, Sapporo 060-0810 (Japan); Yamaya, K. [Department of Applied Physics, Hokkaido University, Sapporo 060-8628 (Japan); Tanda, S. [Department of Applied Physics, Hokkaido University, Sapporo 060-8628 (Japan); Center of Education and Research for Topological Science and Technology, Hokkaido University, Sapporo 060-8628 (Japan)

    2012-06-01

    We report the STM study on a single-crystalline sample of FeTe at 7.8 K. FeTe is one of the iron-based superconductor. We measured the resistivity and the magnetization of FeTe. FeTe shows SDW transition at 58 K on these measurements. We study the electronic state of FeTe by using STM/STS for observing FeTe from a microscopic viewpoint. We observed the iron layer and the tellurium layer with atomic resolution. Moreover, we discover the charge stripe structure on STM/STS measurement. We find the charge stripe structure is caused by iron atoms from the analysis. The gap structure of 9 meV was observed in tunneling spectra. This gap size is consistent with the SDW gap which is expected from mean field theory with T{sub N}=58 K.

  18. Charged Covalent Triazine Frameworks for CO2 Capture and Conversion.

    Science.gov (United States)

    Buyukcakir, Onur; Je, Sang Hyun; Talapaneni, Siddulu Naidu; Kim, Daeok; Coskun, Ali

    2017-03-01

    The quest for the development of new porous materials addressing both CO2 capture from various sources and its conversion into useful products is a very active research area and also critical in order to develop a more sustainable and environmentally-friendly society. Here, we present the first charged covalent triazine framework (cCTF) prepared by simply heating nitrile functionalized dicationic viologen derivatives under ionothermal reaction conditions using ZnCl2 as both solvent and trimerization catalyst. It has been demonstrated that the surface area, pore volume/size of cCTFs can be simply controlled by varying the synthesis temperature and the ZnCl2 content. Specifically, increasing the reaction temperature led to controlled increase in the mesopore content and facilitated the formation of hierarchical porosity, which is critical to ensure efficient mass transport within porous materials. The resulting cCTFs showed high specific surface areas up to 1247 m(2) g(-1), and high physicochemical stability. The incorporation of ionic functional moieties to porous organic polymers improved substantially their CO2 affinity (up to 133 mg g(-1), at 1 bar and 273 K) and transformed them into hierarchically porous organocatalysts for CO2 conversion. More importantly, the ionic nature of cCTFs, homogeneous charge distribution together with hierarchical porosity offered a perfect platform for the catalytic conversion of CO2 into cyclic carbonates in the presence of epoxides through an atom economy reaction in high yields and exclusive product selectivity. These results clearly demonstrate the promising aspect of incorporation of charged units into the porous organic polymers for the development of highly efficient porous organocatalysts for CO2 capture and fixation.

  19. Adiabatic Charge Control in a Single Donor Atom Transistor

    CERN Document Server

    Prati, Enrico; Cocco, Simone; Petretto, Guido; Fanciulli, Marco

    2010-01-01

    A Silicon quantum device containing a single Arsenic donor and an electrostatic quantum dot in parallel is realized in a nanometric field effect transistor. The different coupling capacitances of the donor and the quantum dot with the control and the back gates determine a relative rigid shift of their energy spectrum as a function of the back gate voltage, causing the crossing of the energy levels. We observe the sequential tunneling through the $D^{2-}$ and the $D^{3-}$ energy levels of the donor at 4.2 K, ordinarily hidden at high temperature as they lie above the conduction band edge of Silicon. The exchange coupling of the localized electrons is controlled in the anticrossing region by moving one electron from the donor to the quantum dot site and \\textit{viceversa}, in order to realize physical qubits for quantum information processing.

  20. Electrodynamics of Radiating Charges

    Directory of Open Access Journals (Sweden)

    Øyvind Grøn

    2012-01-01

    Full Text Available The theory of electrodynamics of radiating charges is reviewed with special emphasis on the role of the Schott energy for the conservation of energy for a charge and its electromagnetic field. It is made clear that the existence of radiation from a charge is not invariant against a transformation between two reference frames that has an accelerated motion relative to each other. The questions whether the existence of radiation from a uniformly accelerated charge with vanishing radiation reaction force is in conflict with the principle of equivalence and whether a freely falling charge radiates are reviewed. It is shown that the resolution of an electromagnetic “perpetuum mobile paradox” associated with a charge moving geodetically along a circular path in the Schwarzschild spacetime requires the so-called tail terms in the equation of motion of a charged particle.