Sample records for net atomic charges

  1. Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics. (United States)

    Chen, Wei; Shen, Jana K


    Constant pH molecular dynamics offers a means to rigorously study the effects of solution pH on dynamical processes. Here, we address two critical questions arising from the most recent developments of the all-atom continuous constant pH molecular dynamics (CpHMD) method: (1) What is the effect of spatial electrostatic truncation on the sampling of protonation states? (2) Is the enforcement of electrical neutrality necessary for constant pH simulations? We first examined how the generalized reaction field and force-shifting schemes modify the electrostatic forces on the titration coordinates. Free energy simulations of model compounds were then carried out to delineate the errors in the deprotonation free energy and salt-bridge stability due to electrostatic truncation and system net charge. Finally, CpHMD titration of a mini-protein HP36 was used to understand the manifestation of the two types of errors in the calculated pK(a) values. The major finding is that enforcing charge neutrality under all pH conditions and at all time via cotitrating ions significantly improves the accuracy of protonation-state sampling. We suggest that such finding is also relevant for simulations with particle mesh Ewald, considering the known artifacts due to charge-compensating background plasma. Copyright © 2014 Wiley Periodicals, Inc.

  2. Effects of system net charge and electrostatic truncation on all-atom constant pH molecular dynamics † (United States)

    Chen, Wei; Shen, Jana K.


    Constant pH molecular dynamics offers a means to rigorously study the effects of solution pH on dynamical processes. Here we address two critical questions arising from the most recent developments of the all-atom continuous constant pH molecular dynamics (CpHMD) method: 1) What is the effect of spatial electrostatic truncation on the sampling of protonation states? 2) Is the enforcement of electrical neutrality necessary for constant pH simulations? We first examined how the generalized reaction field and force shifting schemes modify the electrostatic forces on the titration coordinates. Free energy simulations of model compounds were then carried out to delineate the errors in the deprotonation free energy and salt-bridge stability due to electrostatic truncation and system net charge. Finally, CpHMD titration of a mini-protein HP36 was used to understand the manifestation of the two types of errors in the calculated pK a values. The major finding is that enforcing charge neutrality under all pH conditions and at all time via co-titrating ions significantly improves the accuracy of protonation-state sampling. We suggest that such finding is also relevant for simulations with particle-mesh Ewald, considering the known artifacts due to charge-compensating background plasma. PMID:25142416

  3. Trapping a Charged Atom

    Energy Technology Data Exchange (ETDEWEB)

    Hla, Saw-Wai [Center for Nanoscale Materials, Nanoscience and Technology Division, Argonne National Laboratory, Lemont, Illinois 60439, United States; Nanoscience and Quantum Phenomena Institute and Condensed Matter and Surface Science Program, Ohio University, Athens, Ohio 45701, United States


    Engineering of supramolecular assemblies on surfaces is an emerging field of research impacting chemistry, electronics, and biology. Among supramolecular assemblies, metal-containing structures provide rich properties and enable robust nanostructured designs. In this issue of ACS Nano, Feng eta!, report that supramolecular assemblies can trap gold adatoms that maintain a charged state on a Au(111) surface. Such charged adatoms may offer additional degrees of freedom in designing novel supramolecular architectures for efficient catalysts, memory, and charge storage for medical applications.

  4. The net charge at interfaces between insulators (United States)

    Bristowe, N. C.; Littlewood, P. B.; Artacho, Emilio


    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.

  5. The net charge at interfaces between insulators

    Energy Technology Data Exchange (ETDEWEB)

    Bristowe, N C; Littlewood, P B [Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Artacho, Emilio, E-mail: [Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ (United Kingdom)


    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 LaAlO{sub 3} over SrTiO{sub 3} 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. (viewpoint)

  6. Net charge affects morphology and visual properties of ovalbumin aggregates

    NARCIS (Netherlands)

    Weijers, M.; Broersen, K.; Barneveld, P.A.; Cohen Stuart, M.A.; Hamer, R.J.; Jongh,; Visschers, R.W.


    The effect of ovalbumin net charge on aggregate morphology and visual properties was investigated using chromatography, electrophoresis, electron microscopy, and turbidity measurements. A range of differently charged ovalbumin variants (net charge ranging from -1 to -26 at pH 7) was produced using

  7. Freeze-out conditions from net-proton and net-charge fluctuations at RHIC

    Energy Technology Data Exchange (ETDEWEB)

    Alba, Paolo; Alberico, Wanda [Department of Physics, Torino University and INFN, Sezione di Torino, via P. Giuria 1, 10125 Torino (Italy); Bellwied, Rene [Department of Physics, University of Houston, Houston, TX 77204 (United States); Bluhm, Marcus [Department of Physics, Torino University and INFN, Sezione di Torino, via P. Giuria 1, 10125 Torino (Italy); Department of Physics, North Carolina State University, Raleigh, NC 27695 (United States); Mantovani Sarti, Valentina [Department of Physics, Torino University and INFN, Sezione di Torino, via P. Giuria 1, 10125 Torino (Italy); Nahrgang, Marlene [Department of Physics, Duke University, Durham, NC 27708-0305 (United States); Frankfurt Institute for Advanced Studies (FIAS), Ruth-Moufang-Str. 1, 60438 Frankfurt am Main (Germany); Ratti, Claudia [Department of Physics, Torino University and INFN, Sezione di Torino, via P. Giuria 1, 10125 Torino (Italy)


    We calculate ratios of higher-order susceptibilities quantifying fluctuations in the number of net-protons and in the net-electric charge using the Hadron Resonance Gas (HRG) model. We take into account the effect of resonance decays, the kinematic acceptance cuts in rapidity, pseudo-rapidity and transverse momentum used in the experimental analysis, as well as a randomization of the isospin of nucleons in the hadronic phase. By comparing these results to the latest experimental data from the STAR Collaboration, we determine the freeze-out conditions from net-electric charge and net-proton distributions and discuss their consistency.

  8. Influence of kinematic cuts on the net charge distribution

    Energy Technology Data Exchange (ETDEWEB)

    Petersen, Hannah [Frankfurt Institute for Advanced Studies, Ruth-Moufang-Str. 1, 60438 Frankfurt am Main (Germany); Institut für Theoretische Physik, Goethe Universität, Max-von-Laue-Str. 1, 60438 Frankfurt am Main (Germany); GSI Helmholtzzentrum für Schwerionenforschung GmbH, Planckstr. 1, 64291 Darmstadt (Germany); Oliinychenko, Dmytro [Frankfurt Institute for Advanced Studies, Ruth-Moufang-Str. 1, 60438 Frankfurt am Main (Germany); Bogolyubov Institute for Theoretical Physics, Kiev 03680 (Ukraine); Steinheimer, Jan [Frankfurt Institute for Advanced Studies, Ruth-Moufang-Str. 1, 60438 Frankfurt am Main (Germany); Bleicher, Marcus [Frankfurt Institute for Advanced Studies, Ruth-Moufang-Str. 1, 60438 Frankfurt am Main (Germany); Institut für Theoretische Physik, Goethe Universität, Max-von-Laue-Str. 1, 60438 Frankfurt am Main (Germany)


    The higher moments of the net charge distributions, e.g. the skewness and kurtosis, are studied within an infinite hadronic matter calculation in a transport approach. By dividing the box into several parts, the volume dependence of the fluctuations is investigated. After confirming that the initial distributions follow the expectations from a binomial distribution, the influence of quantum number conservation in this case the net charge in the system on the higher moments is evaluated. For this purpose, the composition of the hadron gas is adjusted and only pions and ρ mesons are simulated to investigate the charge conservation effect. In addition, the effect of imposing kinematic cuts in momentum space is analysed. The role of resonance excitations and decays on the higher moments can also be studied within this model. This work is highly relevant to understand the experimental measurements of higher moments obtained in the RHIC beam energy scan and their comparison to lattice results and other theoretical calculations assuming infinite matter.

  9. Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties (United States)

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


    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.

  10. Energy Dependence of Moments of Net-Proton, Net-Kaon, and Net-Charge Multiplicity Distributions at STAR

    CERN Document Server



    One of the main goals of the RHIC Beam Energy Scan (BES) program is to study the QCD phase structure, which includes the search for the QCD critical point, over a wide range of chemical potential. Theoretical calculations predict that fluctuations of conserved quantities, such as baryon number (B), charge (Q), and strangeness (S), are sensitive to the correlation length of the dynamical system. Experimentally, higher moments of multiplicity distributions have been utilized to search for the QCD critical point in heavy-ion collisions. In this paper, we report recent efficiency-corrected cumulants and cumulants ratios of the net- proton, net-kaon, and net-charge multiplicity distributions in Au+Au collisions at 7.7, 11.5, 14.5, 19.6, 27, 39, 62.4, and 200 GeV collected in the years 2010, 2011, and 2014 with STAR at RHIC. The centrality and energy dependence of the cumulants up to the fourth order, as well as their ratios, are presented. Furthermore, the comparisons with baseline calculations (Poisson) and non-c...

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

    Energy Technology Data Exchange (ETDEWEB)

    Trabert, E


    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.

  12. Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges. (United States)

    Van Damme, Sofie; Bultinck, Patrick; Fias, Stijn


    It is shown that molecular electrostatic potentials obtained from iterative or self-consistent Hirshfeld atomic point charges agree remarkably well with the ab initio computed electrostatic potentials. The iterative Hirshfeld scheme performs nearly as well as electrostatic potential derived atomic charges, having the advantage of allowing the definition of the atom in the molecule, rather than just yielding charges. The quality of the iterative Hirshfeld charges for computing electrostatic potentials is examined for a large set of molecules and compared to other commonly used techniques for population analysis.

  13. 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)


    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.

  14. Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential. (United States)

    Wang, Bo; Truhlar, Donald G


    We propose a new screened charge method for calculating partial atomic charges in molecules by electrostatic potential (ESP) fitting. The model, called full density screening (FDS), is used to approximate the screening effect of full charge densities of atoms in molecules. The results are compared to the conventional ESP fitting method based on point charges and to our previously proposed outer density screening (ODS) method, in which the parameters are reoptimized for the present purpose. In ODS, the charge density of an atom is represented by the sum of a point charge and a smeared negative charge distributed in a Slater-type orbital (STO). In FDS, the charge density of an atom is taken to be the sum of the charge density of the neutral atom and a partial atomic charge (of either sign) distributed in an STO. The ζ values of the STOs used in these two models are optimized in the present study to best reproduce the electrostatic potentials. The quality of the fit to the electrostatics is improved in the screened charge methods, especially for the regions that are within one van der Waals radius of the centers of atoms. It is also found that the charges derived by fitting electrostatic potentials with screened charges are less sensitive to the positions of the fitting points than are those derived with conventional electrostatic fitting. Moreover, we found that the electrostatic-potential-fitted (ESP) charges from the screened charge methods are similar to those from the point-charge method except for molecules containing the methyl group, where we have explored the use of restraints on nonpolar H atoms. We recommend the FDS model if the only goal is ESP fitting to obtain partial atomic charges or a fit to the ESP field. However, the ODS model is more accurate for electronic embedding in combined quantum mechanical and molecular mechanical (QM/MM) modeling and is more accurate than point-charge models for ESP fitting, and it is recommended for applications

  15. Charge transfer for slow H atoms interacting with Al: Atomic levels and linewidths (United States)

    Merino, J.; Lorente, N.; Pou, P.; Flores, F.


    The charge transfer of slow H atoms colliding with an Al(100) surface is studied by means of a linear combination of atomic orbitals method with local-density many-body contributions. The method is developed in order to calculate atomic levels and associated linewidths. Unlike previous theories, the present method is able to study the effect of the corrugation of the surface, together with the self-consistent potentials involved. This leads to a shift of atomic levels nonlinear on the external charge, contrary to the traditionally assumed image shift. The method works best at very short distances, where the strong coupling between atom and surface promotes molecular orbitals. Thus, the theory expounded in this work can describe the charge-transfer processes of systems in which the atomic levels are near the band edges, as protons scattered off aluminum.

  16. Beam Energy and System Size Dependence of Dynamical Net Charge Fluctuations

    Energy Technology Data Exchange (ETDEWEB)

    STAR Coll


    We present measurements of net charge fluctuations in Au + Au collisions at {radical}s{sub NN} = 19.6, 62.4, 130, and 200 GeV, Cu + Cu collisions at {radical}s{sub NN} = 62.4, 200 GeV, and p + p collisions at {radical}s = 200 GeV using the dynamical net charge fluctuations measure {nu}{sub {+-},dyn}. We observe that the dynamical fluctuations are non-zero at all energies and exhibit a modest dependence on beam energy. A weak system size dependence is also observed. We examine the collision centrality dependence of the net charge fluctuations and find that dynamical net charge fluctuations violate 1/N{sub ch} scaling, but display approximate 1/N{sub part} scaling. We also study the azimuthal and rapidity dependence of the net charge correlation strength and observe strong dependence on the azimuthal angular range and pseudorapidity widths integrated to measure the correlation.

  17. Atomic, molecular, and optical physics charged particles

    CERN Document Server

    Dunning, F B


    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.

  18. Nonradiative charge transfer in collisions of protons with rubidium atoms (United States)

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


    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.

  19. X-ray emission from charge exchange of highly-charged ions in atoms and molecules (United States)

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


    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.

  20. Atomic physics with highly charged ions. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    Richard, P.


    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.

  1. Excited State Atom-Ion Charge-Exchange (United States)

    Li, Ming; Makrides, Constantinos; Petrov, Alexander; Kotochigova, Svetlana


    We theoretically investigate the exothermic charge-exchange reaction between an excited atom and a ground-state positive ion. In particular, we focus on MOT-excited Ca*(4s4p 1P) atoms colliding with ground-state Yb+ ions, which are under active study by the experimental group of E. Hudson at UCLA. Collisions between an excited atom and an ion are guided by two major contributions to the long-range interaction potentials, the induction C4 /R4 and charge-quadrupole C3 /R3 potentials, and their coupling by the electron-exchange interaction. Our model of these forces leads to close-coupling equations for multiple reaction channels. We find several avoided crossings between the potentials that couple to the nearby asymptotic limits of Yb*+Ca+, some of which can possibly provide large charge exchange rate coefficients above 10-10 cm3 / s. We acknowledge support from the US Army Research Office, MURI Grants W911NF-14-1-0378 and the US National Science Foundation, Grant PHY-1619788.

  2. Surface Oxide Net Charge of a Titanium Alloy; Comparison Between Effects of Treatment With Heat or Radiofrequency Plasma Glow Discharge (United States)

    MacDonald, Daniel E.; Rapuano, Bruce E.; Schniepp, Hannes C.


    In the current study, we have compared the effects of heat and radiofrequency plasma glow discharge (RFGD) treatment of a Ti6Al4V alloy on the physico-chemical properties of the alloy’s surface oxide. Titanium alloy (Ti6Al4V) disks were passivated alone, heated to 600 °C, or RFGD plasma treated in pure oxygen. RFGD treatment did not alter the roughness, topography, elemental composition or thickness of the alloy’s surface oxide layer. In contrast, heat treatment altered oxide topography by creating a pattern of oxide elevations approximately 50–100 nm in diameter. These nanostructures exhibited a three-fold increase in roughness compared to untreated surfaces when RMS roughness was calculated after applying a spatial high-pass filter with a 200 nm cutoff wavelength. Heat treatment also produced a surface enrichment in aluminum and vanadium oxides. Both RFGD and heat treatment produced similar increases in oxide wettability. Atomic force microscopy (AFM) measurements of metal surface oxide net charge signified by a long range force of attraction to or repulsion from a (negatively charged) silicon nitride AFM probe were also obtained for all three experimental groups. Force measurements showed that the RFGD-treated Ti6Al4V samples demonstrated a higher net positive surface charge at pH values below 6 and a higher net negative surface charge at physiological pH (pH values between 7 and 8) compared to control and heat-treated samples These findings suggest that RFGD treatment of metallic implant materials can be used to study the role of negatively charged surface oxide functional groups in protein bioactivity, osteogenic cell behavior and osseointegration independently of oxide topography. PMID:20880672

  3. Local atomic structure and discommensurations in the charge density wave of CeTe3. (United States)

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


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

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

    Chikina, I.; Shikin, V.


    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) 0 and for the alkali and alkaline-earth elements Eproxi 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 example from work on weak solutions (including charged solutions)—the use of semi-impermeable membranes for studies of osmotic pressure—is highly appropriate for

  5. Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forces (United States)

    Rogers, T. Ryan; Wang, Feng


    An atomic version of the Millikan oil drop experiment is performed computationally. It is shown that for planar molecules, the atomic version of the Millikan experiment can be used to define an atomic partial charge that is free from charge flow contributions. We refer to this charge as the Millikan-Thomson (MT) charge. Since the MT charge is directly proportional to the atomic forces under a uniform electric field, it is the most relevant charge for force field developments. The MT charge shows good stability with respect to different choices of the basis set. In addition, the MT charge can be easily calculated even at post-Hartree-Fock levels of theory. With the MT charge, it is shown that for a planar water dimer, the charge transfer from the proton acceptor to the proton donor is about -0.052 e. While both planar hydrated cations and anions show signs of charge transfer, anions show a much more significant charge transfer to the hydration water than the corresponding cations. It might be important to explicitly model the ion charge transfer to water in a force field at least for the anions.

  6. Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forces (United States)

    Wang, Feng


    An atomic version of the Millikan oil drop experiment is performed computationally. It is shown that for planar molecules, the atomic version of the Millikan experiment can be used to define an atomic partial charge that is free from charge flow contributions. We refer to this charge as the Millikan-Thomson (MT) charge. Since the MT charge is directly proportional to the atomic forces under a uniform electric field, it is the most relevant charge for force field developments. The MT charge shows good stability with respect to different choices of the basis set. In addition, the MT charge can be easily calculated even at post-Hartree-Fock levels of theory. With the MT charge, it is shown that for a planar water dimer, the charge transfer from the proton acceptor to the proton donor is about −0.052 e. While both planar hydrated cations and anions show signs of charge transfer, anions show a much more significant charge transfer to the hydration water than the corresponding cations. It might be important to explicitly model the ion charge transfer to water in a force field at least for the anions. PMID:29096447

  7. Controlling the net charge on a nanoparticle optically levitated in vacuum (United States)

    Frimmer, Martin; Luszcz, Karol; Ferreiro, Sandra; Jain, Vijay; Hebestreit, Erik; Novotny, Lukas


    Optically levitated nanoparticles in vacuum are a promising model system to test physics beyond our current understanding of quantum mechanics. Such experimental tests require extreme control over the dephasing of the levitated particle's motion. If the nanoparticle carries a finite net charge, it experiences a random Coulomb force due to fluctuating electric fields. This dephasing mechanism can be fully excluded by discharging the levitated particle. Here, we present a simple and reliable technique to control the charge on an optically levitated nanoparticle in vacuum. Our method is based on the generation of charges in an electric discharge and does not require additional optics or mechanics close to the optical trap.

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

    NARCIS (Netherlands)

    Gross, L.; Mohn, F.; Liljeroth, P.|info:eu-repo/dai/nl/314007423; Repp, J.; Meyer, G.; Giessibl, F.J.


    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

  9. MHC-IIB filament assembly and cellular localization are governed by the rod net charge.

    Directory of Open Access Journals (Sweden)

    Michael Rosenberg

    Full Text Available BACKGROUND: Actin-dependent myosin II molecular motors form an integral part of the cell cytoskeleton. Myosin II molecules contain a long coiled-coil rod that mediates filament assembly required for myosin II to exert its full activity. The exact mechanisms orchestrating filament assembly are not fully understood. METHODOLOGY/PRINCIPAL FINDINGS: Here we examine mechanisms controlling filament assembly of non-muscle myosin IIB heavy chain (MHC-IIB. We show that in vitro the entire C-terminus region of net positive charge, found in myosin II rods, is important for self-assembly of MHC-IIB fragments. In contrast, no particular sequences in the rod region with net negative charge were identified as important for self-assembly, yet a minimal area from this region is necessary. Proper paracrystal formation by MHC-IIB fragments requires the 196aa charge periodicity along the entire coiled-coil region. In vivo, in contrast to self-assembly in vitro, negatively-charged regions of the coiled-coil were found to play an important role by controlling the intracellular localization of native MHC-IIB. The entire positively-charged region is also important for intracellular localization of native MHC-IIB. CONCLUSIONS/SIGNIFICANCE: A correct distribution of positive and negative charges along myosin II rod is a necessary component in proper filament assembly and intracellular localization of MHC-IIB.

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

    DEFF Research Database (Denmark)

    Dall'Acqua, Anna; Solovej, Jan Philip


    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....

  11. Impact of volume transition on the net charge of poly-N -isopropyl acrylamide microgels (United States)

    Braibanti, M.; Haro-Pérez, C.; Quesada-Pérez, M.; Rojas-Ochoa, L. F.; Trappe, V.


    We explore the electrostatic properties of poly-N -isopropyl acrylamide microgels in dilute, quasi-de-ionized dispersions and show that the apparent net charge of these thermosensitive microgels is an increasing function of their size, the size being conveniently varied by temperature. Our experimental results obtained in a combination of light scattering, conductivity, and mobility experiments are consistent with those obtained in Poisson-Boltzmann cell model calculations, effectively indicating that upon shrinking the number of counterions entrapped within the microgels increases. Remarkably, this behavior shows that the electrostatic energy per particle remains constant upon swelling or deswelling the microgel, resulting in a square root dependence of the net charge on the particle radius.

  12. Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides (United States)

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


    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.

  13. On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps. (United States)

    Wang, Jimin


    Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point-field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge-fitting procedures from theoretical ESP density obtained from condensed-state quantum mechanics. The magnitude of atomic partial charges for neutral peptide backbone they have obtained is similar to that of partial atomic charges for ionized carboxylate side chain atoms. In this study, the effect of these known atomic partial charges on ESP is examined using computer simulations and compared with the experimental ESP density recently obtained for proteins using electron microscopy. It is found that the observed ESP density maps are most consistent with the simulations that include atomic partial charges of protein backbone. Therefore, atomic partial charges are integral part of atomic properties in protein molecules and should be included in model refinement. © 2017 The Protein Society.

  14. Effect of charging on silicene with alkali metal atom adsorption (United States)

    Li, Manman; Li, Zhongyao; Gong, Shi-Jing


    Based on first-principles calculations, we studied the effects of charging on the structure, binding energy and electronic properties of silicene with alkali metal (AM) atom (Li, Na or K) adsorption. In AMSi2, electron doping enlarges the lattice constant of silicene, while the influence of hole doping is non-monotonic. In AMSi8, the lattice constant increases/decreases almost linearly with the increase in electron/hole doping. In addition, the AM–Si vertical distance can be greatly enlarged by excessive hole doping in both AMSi2 and AMSi8 systems. When the hole doping is as large as  +e per unit cell, both AMSi2 and AMSi8 can be transformed from metal to semiconductor. However, the binding energy would be negative in the AM+ Si2 semiconductor. It suggests AM+ Si2 is unstable in this case. In addition, the electron doping and the AM–Si vertical distance would greatly influence the band gap of silicene in LiSi8 and NaSi8, while the band gap in KSi8 is relatively stable. Therefore, KSi8 may be a more practicable material in nanotechnology.

  15. Scheduling of Crude Oil Operations in Refinery without Sufficient Charging Tanks Using Petri Nets

    Directory of Open Access Journals (Sweden)

    Yan An


    Full Text Available A short-term schedule for crude oil operations in a refinery should define and sequence the activities in detail. Each activity involves both discrete-event and continuous variables. The combinatorial nature of the scheduling problem makes it difficult to solve. For such a scheduling problem, charging tanks are a type of critical resources. If the number of charging tanks is not sufficient, the scheduling problem is further complicated. This work conducts a study on the scheduling problem of crude oil operations without sufficient charging tanks. In this case, to make a refinery able to operate, a charging tank has to be in simultaneous charging and feeding to a distiller for some time, called simultaneously-charging-and-feeding (SCF mode, leading to disturbance to the oil distillation in distillers. A hybrid Petri net model is developed to describe the behavior of the system. Then, a scheduling method is proposed to find a schedule such that the SCF mode is minimally used. It is computationally efficient. An industrial case study is given to demonstrate the obtained results.

  16. Charge Versus Energy Transfer in Atomically Thin Graphene-Transition Metal Dichalcogenide van der Waals Heterostructures (United States)

    Froehlicher, Guillaume; Lorchat, Etienne; Berciaud, Stéphane


    Made from stacks of two-dimensional materials, van der Waals heterostructures exhibit unique light-matter interactions and are promising for novel optoelectronic devices. The performance of such devices is governed by near-field coupling through, e.g., interlayer charge and/or energy transfer. New concepts and experimental methodologies are needed to properly describe two-dimensional heterointerfaces. Here, we report an original study of interlayer charge and energy transfer in atomically thin metal-semiconductor [i.e., graphene-transition metal dichalcogenide (TMD, here molybdenum diselenide, MoSe2 )] heterostructures using a combination of microphotoluminescence and Raman scattering spectroscopies. The photoluminescence intensity in graphene /MoSe2 is quenched by more than 2 orders of magnitude and rises linearly with the incident photon flux, demonstrating a drastically shortened (about 1 ps) room-temperature MoSe2 exciton lifetime. Key complementary insights are provided from a comprehensive analysis of the graphene and MoSe2 Raman modes, which reveals net photoinduced electron transfer from MoSe2 to graphene and hole accumulation in MoSe2 . Remarkably, the steady-state Fermi energy of graphene saturates at 290 ±15 meV above the Dirac point. This reproducible behavior is observed both in ambient air and in vacuum and is discussed in terms of intrinsic factors (i.e., band offsets) and environmental effects. In this saturation regime, balanced photoinduced flows of electrons and holes may transfer to graphene, a mechanism that effectively leads to energy transfer. Using a broad range of incident photon fluxes and diverse environmental conditions, we find that the presence of net photoinduced charge transfer has no measurable impact on the near-unity photoluminescence quenching efficiency in graphene /MoSe2 . This absence of correlation strongly suggests that energy transfer to graphene (either in the form of electron exchange or dipole-dipole interaction) is the

  17. Charge Versus Energy Transfer in Atomically Thin Graphene-Transition Metal Dichalcogenide van der Waals Heterostructures

    Directory of Open Access Journals (Sweden)

    Guillaume Froehlicher


    Full Text Available Made from stacks of two-dimensional materials, van der Waals heterostructures exhibit unique light-matter interactions and are promising for novel optoelectronic devices. The performance of such devices is governed by near-field coupling through, e.g., interlayer charge and/or energy transfer. New concepts and experimental methodologies are needed to properly describe two-dimensional heterointerfaces. Here, we report an original study of interlayer charge and energy transfer in atomically thin metal-semiconductor [i.e., graphene-transition metal dichalcogenide (TMD, here molybdenum diselenide, MoSe_{2}] heterostructures using a combination of microphotoluminescence and Raman scattering spectroscopies. The photoluminescence intensity in graphene/MoSe_{2} is quenched by more than 2 orders of magnitude and rises linearly with the incident photon flux, demonstrating a drastically shortened (about 1 ps room-temperature MoSe_{2} exciton lifetime. Key complementary insights are provided from a comprehensive analysis of the graphene and MoSe_{2} Raman modes, which reveals net photoinduced electron transfer from MoSe_{2} to graphene and hole accumulation in MoSe_{2}. Remarkably, the steady-state Fermi energy of graphene saturates at 290±15  meV above the Dirac point. This reproducible behavior is observed both in ambient air and in vacuum and is discussed in terms of intrinsic factors (i.e., band offsets and environmental effects. In this saturation regime, balanced photoinduced flows of electrons and holes may transfer to graphene, a mechanism that effectively leads to energy transfer. Using a broad range of incident photon fluxes and diverse environmental conditions, we find that the presence of net photoinduced charge transfer has no measurable impact on the near-unity photoluminescence quenching efficiency in graphene/MoSe_{2}. This absence of correlation strongly suggests that energy transfer to graphene (either in the form of electron

  18. Cutaneous and mucosal human papillomaviruses differ in net surface charge, potential impact on tropism

    Directory of Open Access Journals (Sweden)

    Wibom Carl


    Full Text Available Abstract Papillomaviruses can roughly be divided into two tropism groups, those infecting the skin, including the genus beta PVs, and those infecting the mucosa, predominantly genus alpha PVs. The L1 capsid protein determines the phylogenetic separation between beta types and alpha types and the L1 protein is most probably responsible for the first interaction with the cell surface. Virus entry is a known determinant for tissue tropism and to study if interactions of the viral capsid with the cell surface could affect HPV tropism, the net surface charge of the HPV L1 capsid proteins was analyzed and HPV-16 (alpha and HPV-5 (beta with a mucosal and cutaneous tropism respectively were used to study heparin inhibition of uptake. The negatively charged L1 proteins were all found among HPVs with cutaneous tropism from the beta- and gamma-PV genus, while all alpha HPVs were positively charged at pH 7.4. The linear sequence of the HPV-5 L1 capsid protein had a predicted isoelectric point (pI of 6.59 and a charge of -2.74 at pH 7.4, while HPV-16 had a pI of 7.95 with a charge of +2.98, suggesting no interaction between HPV-5 and the highly negative charged heparin. Furthermore, 3D-modelling indicated that HPV-5 L1 exposed more negatively charged amino acids than HPV-16. Uptake of HPV-5 (beta and HPV-16 (alpha was studied in vitro by using a pseudovirus (PsV assay. Uptake of HPV-5 PsV was not inhibited by heparin in C33A cells and only minor inhibition was detected in HaCaT cells. HPV-16 PsV uptake was significantly more inhibited by heparin in both cells and completely blocked in C33A cells.

  19. A derivation of generalized Maxwell's equations for electromagnetism that permit net charge creation

    CERN Document Server

    Hampshire, D P


    Maxwell's four differential equations that describe electromagnetism are amongst the most famous equations in science. Feynman said they provide four of the seven fundamental laws of classical Physics. However, Coulomb's law of electrostatics and the Biot-Savart law of magnetostatics are used to justify two of the equations, an ad hoc addition of Maxwell's displacement current density term is used to complete the third equation, and the fourth is a description of Faraday's experimental data. This mixed approach has provided the standard pedagogical introduction to these equations for more than a century. It leaves uncertain whether Maxwell's equations should be considered axioms. Here we show that all four of Maxwell's equations (including Faraday's Law) can be derived by simultaneously solving Coulomb's law, the Biot-Savart law and the conservation of charge. We also derive generalised Maxwell's equations that in contrast to the standard forms, allow the creation of net charge. We argue that Coulomb's law, a...

  20. Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides. (United States)

    Verstraelen, Toon; Pauwels, Ewald; De Proft, Frank; Van Speybroeck, Veronique; Geerlings, Paul; Waroquier, Michel


    The concept of the atomic charge is extensively used to model the electrostatic properties of proteins. Atomic charges are not only the basis for the electrostatic energy term in biomolecular force fields but are also derived from quantum mechanical computations on protein fragments to get more insight into their electronic structure. Unfortunately there are many atomic charge schemes which lead to significantly different results, and it is not trivial to determine which scheme is most suitable for biomolecular studies. Therefore, we present an extensive methodological benchmark using a selection of atomic charge schemes [Mulliken, natural, restrained electrostatic potential, Hirshfeld-I, electronegativity equalization method (EEM), and split-charge equilibration (SQE)] applied to two sets of penta-alanine conformers. Our analysis clearly shows that Hirshfeld-I charges offer the best compromise between transferability (robustness with respect to conformational changes) and the ability to reproduce electrostatic properties of the penta-alanine. The benchmark also considers two charge equilibration models (EEM and SQE), which both clearly fail to describe the locally charged moieties in the zwitterionic form of penta-alanine. This issue is analyzed in detail because charge equilibration models are computationally much more attractive than the Hirshfeld-I scheme. Based on the latter analysis, a straightforward extension of the SQE model is proposed, SQE+Q(0), that is suitable to describe biological systems bearing many locally charged functional groups.

  1. Analytic treatment of charge cloud overlaps: an improvement of the tomographic atom probe efficiency (United States)

    Bas, P.; Bostel, A.; Grancher, G.; Deconihout, B.; Blavette, D.


    Although reliable position and composition data are obtained with the Tomographic Atom Probe, the procedure of position calculation by charge centroiding fails when the detector receives two or more ions with close spaced positions and the same mass-to-charge ratio. As the charge clouds of the ions overlap, they form a unique charge pattern on the multianode detector. Only one atom is represented and its position is biased. In order to estimate real positions, we have developed a correction method. The spatial distribution of charges inside a cloud issued from one impact is modelled by a Gaussian law. The particular properties of the Gaussian enable the calculation of exact positions of the two impacts of the overlapped charge patterns and charges of corresponding clouds. The calculation may be generalized for more than two overlapped clouds. The method was tested on a plane-by-plane analysis of a fully ordered Cu 3Au alloy performed on a (100) pole.

  2. Net charge per residue modulates conformational ensembles of intrinsically disordered proteins. (United States)

    Mao, Albert H; Crick, Scott L; Vitalis, Andreas; Chicoine, Caitlin L; Pappu, Rohit V


    Intrinsically disordered proteins (IDPs) adopt heterogeneous ensembles of conformations under physiological conditions. Understanding the relationship between amino acid sequence and conformational ensembles of IDPs can help clarify the role of disorder in physiological function. Recent studies revealed that polar IDPs favor collapsed ensembles in water despite the absence of hydrophobic groups--a result that holds for polypeptide backbones as well. By studying highly charged polypeptides, a different archetype of IDPs, we assess how charge content modulates the intrinsic preference of polypeptide backbones for collapsed structures. We characterized conformational ensembles for a set of protamines in aqueous milieus using molecular simulations and fluorescence measurements. Protamines are arginine-rich IDPs involved in the condensation of chromatin during spermatogenesis. Simulations based on the ABSINTH implicit solvation model predict the existence of a globule-to-coil transition, with net charge per residue serving as the discriminating order parameter. The transition is supported by quantitative agreement between simulation and experiment. Local conformational preferences partially explain the observed trends of polymeric properties. Our results lead to the proposal of a schematic protein phase diagram that should enable prediction of polymeric attributes for IDP conformational ensembles using easily calculated physicochemical properties of amino acid sequences. Although sequence composition allows the prediction of polymeric properties, interresidue contact preferences of protamines with similar polymeric attributes suggest that certain details of conformational ensembles depend on the sequence. This provides a plausible mechanism for specificity in the functions of IDPs.

  3. Quantum State Transmission in a Superconducting Charge Qubit-Atom Hybrid (United States)

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


    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. PMID:27922087

  4. Effective Electrostatic Interactions Between Two Overall Neutral Surfaces with Quenched Charge Heterogeneity Over Atomic Length Scale (United States)

    Zhou, S.


    Using Monte Carlo results as a reference, a classical density functional theory ( CDFT) is shown to reliably predict the forces between two heterogeneously charged surfaces immersed in an electrolyte solution, whereas the Poisson-Boltzmann ( PB) theory is demonstrated to deteriorate obviously for the same system even if the system parameters considered fall within the validity range of the PB theory in the homogeneously charged surfaces. By applying the tested CDFT, we study the effective electrostatic potential of mean force ( EPMF) between two face-face planar and hard surfaces of zero net charge on which positive and negative charges are separated and considered to present as discontinuous spots on the inside edges of the two surfaces. Main conclusions are summarized as follows: (i) strength of the EPMF in the surface charge separation case is very sensitively and positively correlated with the surface charge separation level and valency of the salt ion. Particularly, the charge separation level and the salt ion valency have a synergistic effect, which makes high limit of the EPMF strength in the surface charge separation case significantly go beyond that of the ideal homogeneously charged surface counterpart at average surface charge density similar to the average surface positive or negative charge density in the charge separation case. (ii) The surface charge distribution patterns mainly influence sign of the EPMF: symmetrical and asymmetrical patterns induce repulsive and attractive (at small distances) EPMF, respectively; but with low valency salt ions and low charge separation level the opposite may be the case. With simultaneous presence of both higher valency cation and anion, the EPMF can be repulsive at intermediate distances for asymmetrical patterns. (iii) Salt ion size has a significant impact, which makes the EPMF tend to become more and more repulsive with the ion diameter regardless of the surface charge distribution patterns and the valency of

  5. Highly charged ions in exotic atoms research at PSI

    Energy Technology Data Exchange (ETDEWEB)

    Anagnostopoulos, D.F.; Biri, S.; Boisbourdain, V.; Demeter, M.; Borchert, G.; Egger, J.P.; Fuhrmann, H.; Gotta, D.; Gruber, A.; Hennebach, M.; Indelicato, P.; Liu, Y.W.; Manil, B.; Markushin, V.E.; Marton, H.; Nelms, N.; Rusi El Hassani, A.J.; Simons, L.M. E-mail:; Stingelin, L.; Wasser, A.; Wells, A.; Zmeskal, J


    During their de-excitation, exotic atoms formed in low pressure gases reach a state of high or even complete ionization. X-rays emitted from higher n-states of electron-free atoms have well defined energies with the error originating only from the error in the mass values of the constituent particles. They served as a basis for a new determination of the pion mass as well as for a high precision measurement of the pionic hydrogen ground state shift. The response function of the Bragg spectrometer has been determined with X-rays from completely ionized pionic carbon and with a dedicated electron cyclotron resonance ion trap (ECRIT). A further extension of the ECRIT method implemented in the experiment allows a direct calibration of exotic atom transitions as well as a precise determination of the energy of fluorescence lines.

  6. Forward distributions of identified charged particles and net charge and strangeness distributions in $K^{+}p$ interactions at 70 GeV/c

    CERN Document Server

    Spyropoulou-Stassinaki, M


    Presents preliminary results from 70 GeV/c K^{+}p interactions in BEBC filled with hydrogen, using the External Particle Identifier (EPI) to yield a separation of\\pi^{+} and K^{+} mesons in the forward region. The single charged particle (\\pi^{+},\\pi^{-}, K^{+}) longitudinal distributions are studied and compared to the quark counting rules. The (\\pi^{+}/\\pi^{-}) ratio is given for the K^{+} fragmentation region. From linear combinations of the x /sub F/ distributions, the charged pion fragmentation functions are extracted. A comparison of the net charge and net strangeness distributions of the beam fragments as function of the c.m. rapidity y, gives an estimate of the charge and strangeness correlation lengths.

  7. Atom Probe Analysis of Ex Situ Gas-Charged Stable Hydrides. (United States)

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


    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.

  8. Net air emissions from electric vehicles: the effect of carbon price and charging strategies. (United States)

    Peterson, Scott B; Whitacre, J F; Apt, Jay


    Plug-in hybrid electric vehicles (PHEVs) may become part of the transportation fleet on time scales of a decade or two. We calculate the electric grid load increase and emissions due to vehicle battery charging in PJM and NYISO with the current generation mix, the current mix with a $50/tonne CO(2) price, and this case but with existing coal generators retrofitted with 80% CO(2) capture. We also examine all new generation being natural gas or wind+gas. PHEV fleet percentages between 0.4 and 50% are examined. Vehicles with small (4 kWh) and large (16 kWh) batteries are modeled with driving patterns from the National Household Transportation Survey. Three charging strategies and three scenarios for future electric generation are considered. When compared to 2020 CAFE standards, net CO(2) emissions in New York are reduced by switching from gasoline to electricity; coal-heavy PJM shows somewhat smaller benefits unless coal units are fitted with CCS or replaced with lower CO(2) generation. NO(X) is reduced in both RTOs, but there is upward pressure on SO(2) emissions or allowance prices under a cap.

  9. How accessible is atomic charge information from infrared intensities? A QTAIM/CCFDF interpretation. (United States)

    Silva, Arnaldo F; Richter, Wagner E; Meneses, Helen G C; Faria, Sergio H D M; Bruns, Roy E


    Infrared fundamental intensities calculated by the quantum theory of atoms in molecules/charge-charge flux-dipole flux (QTAIM/CCFDF) method have been partitioned into charge, charge flux, and dipole flux contributions as well as their charge-charge flux, charge-dipole flux, and charge flux-dipole flux interaction contributions. The interaction contributions can be positive or negative and do not depend on molecular orientations in coordinate systems or normal coordinate phase definitions, as do CCFDF dipole moment derivative contributions. If interactions are positive, their corresponding dipole moment derivative contributions have the same polarity reinforcing the total intensity estimates whereas negative contributions indicate opposite polarities and lower CCFDF intensities. Intensity partitioning is carried out for the normal coordinates of acetylene, ethylene, ethane, all the chlorofluoromethanes, the X(2)CY (X = F, Cl; Y = O, S) molecules, the difluoro- and dichloroethylenes and BF(3). QTAIM/CCFDF calculated intensities with optimized quantum levels agree within 11.3 km mol(-1) of the experimental values. The CH stretching and in-plane bending vibrations are characterized by significant charge flux, dipole flux, and charge flux-dipole flux interaction contributions with the negative interaction tending to cancel the individual contributions resulting in vary small intensity values. CF stretching and bending vibrations have large charge, charge-charge flux, and charge-dipole flux contributions for which the two interaction contributions tend to cancel one another. The experimental CF stretching intensities can be estimated to within 31.7 km mol(-1) or 16.3% by a sum of these three contributions. However, the charge contribution alone is not successful at quantitatively estimating these CF intensities. Although the CCl stretching vibrations have significant charge-charge flux and charge-dipole flux contributions, like those of the CF stretches, both of these

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

    CERN Multimedia


    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.

  11. Interaction of 3d transition metal atoms with charged ion projectiles from Electron Nuclear Dynamics computation (United States)

    Hagelberg, Frank


    Computational results on atomic scattering between charged projectiles and transition metal target atoms are presented. This work aims at obtaining detailed information about charge, spin and energy transfer processes that occur between the interacting particles. An in-depth understanding of these phenomena is expected to provide a theoretical basis for the interpretation of various types of ion beam experiments, ranging from gas phase chromatography to spectroscopic observations of fast ions in ferromagnetic media. This contribution focuses on the scattering of light projectiles ranging from He to O, that are prepared in various initial charge states, by 3d transition metal atoms. The presented computations are performed in the framework of Electron Nuclear Dynamics (END)^1 theory which incorporates the coupling between electronic and nuclear degrees of freedom without reliance on the computationally cumbersome and frequently intractable determination of potential energy surfaces. In the present application of END theory to ion - transition metal atom scattering, a supermolecule approach is utilized in conjunction with a spin-unrestricted single determinantal wave function describing the electronic system. Integral scattering, charge and spin exchange cross sections are discussed as functions of the elementary parameters of the problem, such as projectile and target atomic numbers as well as projectile charge and initial kinetic energy. ^1 E.Deumens, A.Diz, R.Longo, Y.Oehrn, Rev.Mod.Phys. 66, 917 (1994)

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

    CERN Document Server

    Shneider, M N


    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.

  13. Ca2+ transport by reconstituted synaptosomal ATPase is associated with H+ countertransport and net charge displacement. (United States)

    Salvador, J M; Inesi, G; Rigaud, J L; Mata, A M


    The synaptosomal plasma membrane Ca2+-ATPase (PMCA) purified from pig brain was reconstituted with liposomes prepared by reverse phase evaporation at a lipid to protein ratio of 150/1 (w/w). ATP-dependent Ca2+ uptake and H+ ejection by the reconstituted proteoliposomes were demonstrated by following light absorption and fluorescence changes undergone by arsenazo III and 8-hydroxy-1,3, 6-pyrene trisulfonate, respectively. Ca2+ uptake was increased up to 2-3-fold by the H+ ionophore carbonyl cyanide p-trifluoromethoxyphenylhydrazone, consistent with relief of an inhibitory transmembrane pH gradient (i.e. lumenal alkalinization) generated by H+ countertransport. The stoichiometric ratio of Ca2+/H+ countertransport was 1.0/0.6, and the ATP/Ca2+ coupling stoichiometry was 1/1 at 25 degrees C. The electrogenic character of the Ca2+/H+ countertransport was demonstrated by measuring light absorption changes undergone by oxonol VI. It was shown that a 20 mV steady state potential (positive on the lumenal side) was formed as a consequence of net charge transfer associated with the 1/1 Ca2+/H+ countertransport. Calmodulin stimulated ATPase activity, Ca2+ uptake, and H+ ejection, demonstrating that these parameters are linked by the same mechanism of PMCA regulation.

  14. Dual targeted mitochondrial proteins are characterized by lower MTS parameters and total net charge. (United States)

    Dinur-Mills, Maya; Tal, Merav; Pines, Ophry


    In eukaryotic cells, identical proteins can be located in different subcellular compartments (termed dual-targeted proteins). We divided a reference set of mitochondrial proteins (published single gene studies) into two groups: i) Dual targeted mitochondrial proteins and ii) Exclusive mitochondrial proteins. Mitochondrial proteins were considered dual-targeted if they were also found or predicted to be localized to the cytosol, the nucleus, the endoplasmic reticulum (ER) or the peroxisome. We found that dual localized mitochondrial proteins have i) A weaker mitochondrial targeting sequence (MitoProtII score, hydrophobic moment and number of basic residues) and ii) a lower whole-protein net charge, when compared to exclusive mitochondrial proteins. We have also generated an annotation list of dual-targeted proteins within the predicted yeast mitochondrial proteome. This considerably large group of dual-localized proteins comprises approximately one quarter of the predicted mitochondrial proteome. We supported this prediction by experimental verification of a subgroup of the predicted dual targeted proteins. Taken together, these results establish dual targeting as a widely abundant phenomenon that should affect our concepts of gene expression and protein function. Possible relationships between the MTS/mature sequence traits and protein dual targeting are discussed.

  15. Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation. (United States)

    Reif, Maria M; Oostenbrink, Chris


    The calculation of binding free energies of charged species to a target molecule is a frequently encountered problem in molecular dynamics studies of (bio-)chemical thermodynamics. Many important endogenous receptor-binding molecules, enzyme substrates, or drug molecules have a nonzero net charge. Absolute binding free energies, as well as binding free energies relative to another molecule with a different net charge will be affected by artifacts due to the used effective electrostatic interaction function and associated parameters (e.g., size of the computational box). In the present study, charging contributions to binding free energies of small oligoatomic ions to a series of model host cavities functionalized with different chemical groups are calculated with classical atomistic molecular dynamics simulation. Electrostatic interactions are treated using a lattice-summation scheme or a cutoff-truncation scheme with Barker-Watts reaction-field correction, and the simulations are conducted in boxes of different edge lengths. It is illustrated that the charging free energies of the guest molecules in water and in the host strongly depend on the applied methodology and that neglect of correction terms for the artifacts introduced by the finite size of the simulated system and the use of an effective electrostatic interaction function considerably impairs the thermodynamic interpretation of guest-host interactions. Application of correction terms for the various artifacts yields consistent results for the charging contribution to binding free energies and is thus a prerequisite for the valid interpretation or prediction of experimental data via molecular dynamics simulation. Analysis and correction of electrostatic artifacts according to the scheme proposed in the present study should therefore be considered an integral part of careful free-energy calculation studies if changes in the net charge are involved. © The Authors Journal of Computational Chemistry


    NARCIS (Netherlands)



    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,

  17. Laboratory Measurements of Charge Transfer on Atomic Hydrogen at Thermal Energies (United States)

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


    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.

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

    Energy Technology Data Exchange (ETDEWEB)


    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Stauffer, D.; Dragneva, N.; Floriano, W. B.; Rubel, O. [Thunder Bay Regional Research Institute, 290 Munro St, Thunder Bay, Ontario P7B 6V4 (Canada); Lakehead University, 955 Oliver Road, Thunder Bay, Ontario P7A 7T1 (Canada); Mawhinney, R. C. [Lakehead University, 955 Oliver Road, Thunder Bay, Ontario P7A 7T1 (Canada); Fanchini, G. [Physics and Astronomy, University of Western Ontario, 1151 Richmond St, London, Ontario N6A 3K7 (Canada); French, S. [University of Calgary, South Health Campus, 4448 Front St. SE, Calgary, Alberta T3M 1M4 (Canada)


    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.

  20. Deuteron charge radius and Rydberg constant from spectroscopy data in atomic deuterium (United States)

    Pohl, Randolf; Nez, François; 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


    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 (LSA) of the fundamental physical constants. We give a deuteron charge radius {{r}\\text{d}} from D spectroscopy alone of 2.1415(45) fm. This value is independent of the measurements that lead to the proton charge radius, and five times more accurate than the value found in the CODATA Adjustment 10. The improvement is due to the use of a value for the 1S\\to 2S transition in atomic deuterium which can be inferred from published data or found in a PhD thesis.

  1. Characterization of charge-exchange collisions between ultracold 6Li atoms and 40Ca+ ions (United States)

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


    We investigate the energy dependence and the internal-state dependence of the charge-exchange collision cross sections in a mixture of 6Li atoms and 40Ca+ ions. Deliberately excited ion micromotion is used to control 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 40Ca+ 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.

  2. 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.


    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)

  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)


    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. 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:; 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)


    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.

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

    Ellner, Michael; Pou, Pablo; Pérez, Rubén


    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.

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




    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.

  7. Receptor-Mediated Melanoma Targeting with Radiolabeled α-Melanocyte-Stimulating Hormone: Relevance of the Net Charge of the Ligand

    Directory of Open Access Journals (Sweden)

    Alex N. Eberle


    Full Text Available A majority of melanotic and amelanotic melanomas overexpress melanocortin type 1 receptors (MC1Rs for α-melanocyte-stimulating hormone. Radiolabeled linear or cyclic analogs of α-MSH have a great potential as diagnostic or therapeutic tools for the management of malignant melanoma. Compounds such as [111In]DOTA-NAP-amide exhibit high affinity for the MC1R in vitro, good tumor uptake in vivo, but they may suffer from relatively high kidney uptake and retention in vivo. We have shown previously that the introduction of negative charges into radiolabeled DOTA-NAP-amide peptide analogs may enhance their excretion and reduce kidney retention. To address the question of where to place negative charges within the ligand, we have extended these studies by designing two novel peptides, Ac-Nle-Asp-His-d-Phe-Arg-Trp-Gly-Lys(DOTA-d-Asp-d-Asp-OH (DOTA-NAP-d-Asp-d-Asp with three negative charges at the C-terminal end (overall net charge of the molecule −2 and DOTA-Gly-Tyr(P-Nle-Asp-His-d-Phe-Arg-Trp-NH2 (DOTA-Phospho-MSH2-9 with two negative charges in the N-terminal region (net charge −1. The former peptide showed markedly reduced receptor affinity and biological activity by >10-fold compared to DOTA-NAP-amide as reference compound, and the latter peptide displayed similar bioactivity and receptor affinity as the reference compound. The uptake by melanoma tumor tissue of [111In]DOTA-Phospho-MSH2-9 was 7.33 ± 0.47 %ID/g 4 h after injection, i.e., almost equally high as with [111In]DOTA-NAP-amide. The kidney retention was 2.68 ± 0.18 %ID/g 4 h after injection and hence 44% lower than that of [111In]DOTA-NAP-amide. Over an observation period from 4 to 48 h, the tumor-to-kidney ratio of [111In]DOTA-Phospho-MSH2-9 was 35% more favorable than that of the reference compound. In a comparison of DOTA-NAP-d-Asp-d-Asp, DOTA-Phospho-MSH2-9 and DOTA-NAP-amide with five previously published analogs of DOTA-NAP-amide that altogether cover a range

  8. Atomic charge transfer-counter polarization effects determine infrared CH intensities of hydrocarbons: a quantum theory of atoms in molecules model. (United States)

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


    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.

  9. Design of a Software for Calculating Isoelectric Point of a Polypeptide According to Their Net Charge Using the Graphical Programming Language LabVIEW (United States)

    Tovar, Glomen


    A software to calculate the net charge and to predict the isoelectric point (pI) of a polypeptide is developed in this work using the graphical programming language LabVIEW. Through this instrument the net charges of the ionizable residues of the chains of the proteins are calculated at different pH values, tabulated, pI is predicted and an Excel…

  10. 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


    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)

  11. Temperature-dependent kinetics of charge transfer, hydrogen-atom transfer, and hydrogen-atom expulsion in the reaction of CO+ with CH4 and CD4. (United States)

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


    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.

  12. Beam energy dependence of moments of the net-charge multiplicity distributions in Au+Au collisions at RHIC. (United States)

    Adamczyk, L; Adkins, J K; Agakishiev, G; Aggarwal, M M; Ahammed, Z; Alekseev, I; Alford, J; Anson, C D; Aparin, A; Arkhipkin, D; Aschenauer, E C; Averichev, G S; Balewski, J; Banerjee, A; Barnovska, Z; Beavis, D R; Bellwied, R; Bhasin, A; Bhati, A K; Bhattarai, P; Bichsel, H; Bielcik, J; Bielcikova, J; Bland, L C; Bordyuzhin, I G; Borowski, W; Bouchet, J; Brandin, A V; Brovko, S G; Bültmann, S; Bunzarov, I; Burton, T P; Butterworth, J; Caines, H; Calderón de la Barca Sánchez, M; Cebra, D; Cendejas, R; Cervantes, M C; Chaloupka, P; Chang, Z; Chattopadhyay, S; Chen, H F; Chen, J H; Chen, L; Cheng, J; Cherney, M; Chikanian, A; Christie, W; Chwastowski, J; Codrington, M J M; Corliss, R; Cramer, J G; Crawford, H J; Cui, X; Das, S; Davila Leyva, A; De Silva, L C; Debbe, R R; Dedovich, T G; Deng, J; Derevschikov, A A; Derradi de Souza, R; Dhamija, S; di Ruzza, B; Didenko, L; Dilks, C; Ding, F; Djawotho, P; Dong, X; Drachenberg, J L; Draper, J E; Du, C M; Dunkelberger, L E; Dunlop, J C; Efimov, L G; Engelage, J; Engle, K S; Eppley, G; Eun, L; Evdokimov, O; Fatemi, R; Fazio, S; Fedorisin, J; Filip, P; Finch, E; Fisyak, Y; Flores, C E; Gagliardi, C A; Gangadharan, D R; Garand, D; Geurts, F; Gibson, A; Girard, M; Gliske, S; Grosnick, D; Guo, Y; Gupta, A; Gupta, S; Guryn, W; Haag, B; Hajkova, O; Hamed, A; Han, L-X; Haque, R; Harris, J W; Hays-Wehle, J P; Heppelmann, S; Hirsch, A; Hoffmann, G W; Hofman, D J; Horvat, S; Huang, B; Huang, H Z; Huck, P; Humanic, T J; Igo, G; Jacobs, W W; Jang, H; Judd, E G; Kabana, S; Kalinkin, D; Kang, K; Kauder, K; Ke, H W; Keane, D; Kechechyan, A; Kesich, A; Khan, Z H; Kikola, D P; Kisel, I; Kisiel, A; Koetke, D D; Kollegger, T; Konzer, J; Koralt, I; Korsch, W; Kotchenda, L; Kravtsov, P; Krueger, K; Kulakov, I; Kumar, L; Kycia, R A; Lamont, M A C; Landgraf, J M; Landry, K D; Lauret, J; Lebedev, A; Lednicky, R; Lee, J H; Leight, W; LeVine, M J; Li, C; Li, W; Li, X; Li, X; Li, Y; Li, Z M; Lima, L M; Lisa, M A; Liu, F; Ljubicic, T; Llope, W J; Longacre, R S; Luo, X; Ma, G L; Ma, Y G; Madagodagettige Don, D M M D; Mahapatra, D P; Majka, R; Margetis, S; Markert, C; Masui, H; Matis, H S; McDonald, D; McShane, T S; Minaev, N G; Mioduszewski, S; Mohanty, B; Mondal, M M; Morozov, D A; Munhoz, M G; Mustafa, M K; Nandi, B K; Nasim, Md; Nayak, T K; Nelson, J M; Nogach, L V; Noh, S Y; Novak, J; Nurushev, S B; Odyniec, G; Ogawa, A; Oh, K; Ohlson, A; Okorokov, V; Oldag, E W; Oliveira, R A N; Pachr, M; Page, B S; Pal, S K; Pan, Y X; Pandit, Y; Panebratsev, Y; Pawlak, T; Pawlik, B; Pei, H; Perkins, C; Peryt, W; Peterson, A; Pile, P; Planinic, M; Pluta, J; Plyku, D; Poljak, N; Porter, J; Poskanzer, A M; Pruthi, N K; Przybycien, M; Pujahari, P R; Qiu, H; Quintero, A; Ramachandran, S; Raniwala, R; Raniwala, S; Ray, R L; Riley, C K; Ritter, H G; Roberts, J B; Rogachevskiy, O V; Romero, J L; Ross, J F; Roy, A; Ruan, L; Rusnak, J; Sahoo, N R; Sahu, P K; Sakrejda, I; Salur, S; Sandacz, A; Sandweiss, J; Sangaline, E; Sarkar, A; Schambach, J; Scharenberg, R P; Schmah, A M; Schmidke, W B; Schmitz, N; Seger, J; Seyboth, P; Shah, N; Shahaliev, E; Shanmuganathan, P V; Shao, M; Sharma, B; Shen, W Q; Shi, S S; Shou, Q Y; Sichtermann, E P; Singaraju, R N; Skoby, M J; Smirnov, D; Smirnov, N; Solanki, D; Sorensen, P; deSouza, U G; Spinka, H M; Srivastava, B; Stanislaus, T D S; Stevens, J R; Stock, R; Strikhanov, M; Stringfellow, B; Suaide, A A P; Sumbera, M; Sun, X; Sun, X M; Sun, Y; Sun, Z; Surrow, B; Svirida, D N; Symons, T J M; Szanto de Toledo, A; Takahashi, J; Tang, A H; Tang, Z; Tarnowsky, T; Thomas, J H; Timmins, A R; Tlusty, D; Tokarev, M; Trentalange, S; Tribble, R E; Tribedy, P; Trzeciak, B A; Tsai, O D; Turnau, J; Ullrich, T; Underwood, D G; Van Buren, G; van Nieuwenhuizen, G; Vanfossen, J A; Varma, R; Vasconcelos, G M S; Vasiliev, A N; Vertesi, R; Videbæk, F; Viyogi, Y P; Vokal, S; Vossen, A; Wada, M; Walker, M; Wang, F; Wang, G; Wang, H; Wang, J S; Wang, X L; Wang, Y; Wang, Y; Webb, G; Webb, J C; Westfall, G D; Wieman, H; Wissink, S W; Witt, R; Wu, Y F; Xiao, Z; Xie, W; Xin, K; Xu, H; Xu, N; Xu, Q H; Xu, Y; Xu, Z; Yan, W; Yang, C; Yang, Y; Yang, Y; Ye, Z; Yepes, P; Yi, L; Yip, K; Yoo, I-K; Zawisza, Y; Zbroszczyk, H; Zha, W; Zhang, J B; Zhang, S; Zhang, X P; Zhang, Y; Zhang, Z P; Zhao, F; Zhao, J; Zhong, C; Zhu, X; Zhu, Y H; Zoulkarneeva, Y; Zyzak, M


    We report the first measurements of the moments--mean (M), variance (σ(2)), skewness (S), and kurtosis (κ)--of the net-charge multiplicity distributions at midrapidity in Au+Au collisions at seven energies, ranging from sqrt[sNN]=7.7 to 200 GeV, as a part of the Beam Energy Scan program at RHIC. The moments are related to the thermodynamic susceptibilities of net charge, and are sensitive to the location of the QCD critical point. We compare the products of the moments, σ(2)/M, Sσ, and κσ(2), with the expectations from Poisson and negative binomial distributions (NBDs). The Sσ values deviate from the Poisson baseline and are close to the NBD baseline, while the κσ(2) values tend to lie between the two. Within the present uncertainties, our data do not show nonmonotonic behavior as a function of collision energy. These measurements provide a valuable tool to extract the freeze-out parameters in heavy-ion collisions by comparing with theoretical models.

  13. Atomic physics studies of highly charged ions on tokamaks using x-ray spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Beiersdorfer, P.; von Goeler, S.; Bitter, M.; Hill, K.W.


    An overview is given of atomic physics issues which have been studied on tokamaks with the help resolution x-ray spectroscopy. The issues include the testing of model calculations predicting the excitation of line radiation, the determination of rate coefficients, and accurate atomic structure measurements. Recent research has focussed primarily on highly charged heliumlike (22 less than or equal to Z less than or equal to 28) and neonlike (34 less than or equal to Z less than or equal to 63) ions, and results are presented from measurements on the PLT and TFTR tokamaks. Many of the measurements have been aided by improved instrumental design and new measuring techniques. Remarkable agreement has been found between measurements and theory in most cases. However, in this review those areas are stressed where agreement is worst and where further investigations are needed. 19 refs., 13 figs., 2 tabs.

  14. Electron transfer processes of atomic and molecular doubly charged ions: information from beam experiments (United States)

    Herman, Zdenek


    Single-electron transfer reactions in collisions of atomic and molecular doubly charged ions, with atoms and molecules, were investigated in a series of crossed-beam scattering, translational spectroscopy and product luminescence experiments. Investigation of a series of atomic dication-atom electron transfer at collision energies of 0.1-10 eV provided data on differential and relative total cross sections of state-to-state processes. Populations of electronic and vibrational states and rotational temperatures of molecular product ions were obtained from studies of non-dissociative electron transfer in systems containing simple molecular dications and/or molecular targets. The product electronic states populated with highest probability were those for which the translational energy release was 3-5 eV, indicating that the 'reaction window' concept, based on the Landau-Zener formalism, is applicable also to molecular systems. Population of the vibrational states of the molecular products could be described by Franck-Condon factors of the vertical transitions between the reactant and product states, especially at higher (keV) collision energies. Rotational temperature of the product molecular cations was found to be surprisingly low, mostly 400-500 K, practically the temperature of the ion source.

  15. Plasma Effects On Atomic Data For The K-Vacancy States Of Highly Charged Iron Ions


    Deprince, J; Fritzsche, S; Kallman, T. R.; Palmeri, P; Quinet, Pascal


    The main goal of the present work is to estimate the effects of plasma environment on the atomic parameters associated with the K-vacancy states in highly charged iron ions within the astrophysical context of accretion disks around black holes. In order to do this, multiconfiguration Dirac-Fock computations have been carried out by considering a time averaged Debye-H\\"uckel potential for both the electron-nucleus and electron-electron interactions. In the present paper, a first sample of resu...

  16. Improved lower bounds for the atomic charge density at the nucleus

    Energy Technology Data Exchange (ETDEWEB)

    Galvez, F.J.; Porras, I.; Angulo, J.C.; Dehesa, J.S.


    Lower bounds F(..cap alpha.., ..beta..) for the electronic charge density of atomic systems with N electrons at the nucleus, p (O), are given by means of any two radial expectation values and , for real ..cap alpha.. not ..beta.., in a rigorous and simple way. In particular, p (O) greater than or equal to (N/8 ..pi..)/sup 2// which improves bounds found previously. An interesting property of these bounds is that they are equal to the exact value p(O) in the limit ..beta.. -> -3 for any fixed ..cap alpha.. value.


    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

  18. Charge transfer and association of Na+ with 87Rb atoms from extremely low to intermediate energies (United States)

    Yan, L. L.; Liu, L.; Wu, Y.; Qu, Y. Z.; Wang, J. G.; Buenker, R. J.


    The nonradiative charge-transfer processes in Na++87Rb(5s) collisions have been investigated by using the quantum-mechanical molecular-orbital close-coupling method and the two-center atomic-orbital close-coupling method for the energy range of 10-4-5 and 0.3-100 keV/u, respectively. The radiative charge-transfer, radiative-decay, and radiative-association processes have been investigated by using the fully quantum, optical-potential, and semiclassical methods for the energy range of 10-18-0.2 eV/u. The nonradiative charge-transfer processes dominate the collisions for energies above 0.2 eV/u and radiative-decay processes dominate in the lower-energy region. At the very low collision energies of 10-18-10-3 eV/u, the radiative-association process is more important than the radiative charge-transfer process. Most importantly, it is found that the radiative cross sections exhibit Langevin behavior as E-1/2 for energies less than 10-2 eV/u.

  19. 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


    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.

  20. Net-Charge Fluctuations in Pb-Pb collisions at $\\sqrt{s_{NN}}= 2.76$ TeV

    CERN Document Server

    Abelev, Betty; Adamova, Dagmar; Adare, Andrew Marshall; Aggarwal, Madan; Aglieri Rinella, Gianluca; Agocs, Andras Gabor; Agostinelli, Andrea; Aguilar Salazar, Saul; Ahammed, Zubayer; Ahmad, Arshad; Ahmad, Nazeer; Ahn, Sang Un; Akindinov, Alexander; Aleksandrov, Dmitry; Alessandro, Bruno; Alfaro Molina, Jose Ruben; Alici, Andrea; Alkin, Anton; Almaraz Avina, Erick Jonathan; Alme, Johan; Alt, Torsten; Altini, Valerio; Altinpinar, Sedat; Altsybeev, Igor; Andrei, Cristian; Andronic, Anton; Anguelov, Venelin; Anielski, Jonas; Anticic, Tome; Antinori, Federico; Antonioli, Pietro; Aphecetche, Laurent Bernard; Appelshauser, Harald; Arbor, Nicolas; Arcelli, Silvia; Armesto, Nestor; Arnaldi, Roberta; Aronsson, Tomas Robert; Arsene, Ionut Cristian; Arslandok, Mesut; Augustinus, Andre; Averbeck, Ralf Peter; Awes, Terry; Aysto, Juha Heikki; Azmi, Mohd Danish; Bach, Matthias Jakob; Badala, Angela; Baek, Yong Wook; Bailhache, Raphaelle Marie; Bala, Renu; Baldini Ferroli, Rinaldo; Baldisseri, Alberto; 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    We report the first measurement of the net-charge fluctuations in Pb-Pb collisions at $\\sqrt{s_{NN}}$ = 2.76 TeV, measured with the ALICE detector at the CERN Large Hadron Collider. The dynamical fluctuations per unit entropy are observed to decrease when going from peripheral to central collisions. An additional reduction in the amount of fluctuations is seen in comparison to the results from lower energies. We examine the dependence of fluctuations on the pseudo-rapidity interval, which may account for the dilution of fluctuations during the evolution of the system. We find that the ALICE data points are between the theoretically predicted values for a hadron gas and a Quark-Gluon Plasma.

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

    Energy Technology Data Exchange (ETDEWEB)

    Clementson, Joel [Lund Univ. (Sweden)


    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

  2. 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


    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.

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


    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.

  4. New bounds for the atomic charge and momentum densities at the origin

    Energy Technology Data Exchange (ETDEWEB)

    Angulo, J.C.; Dehesa, J.S.; Galvez, F.J. (Granada Univ. (Spain). Dept. de Fisica Moderna)


    The 'Stieltjes moment problem' technique together with the positivity and monotonic decreasing properties of the electronic density of an atom is used to find new and more accurate lower bounds for the charge density at the nucleus and the momentum density at the origin, in terms of radial and momentum expectation values, respectively. Bounds depending on two and three expectation values are given explicitly and a Hartree-Fock study of their quality is carried out. Also, the behavior of the new bounds at large Z's is discussed. The Stieltjes technique allows to find lower bounds of better accuracy by including expectation values of higher order. (orig.).

  5. Surface Oxide Net Charge of a Titanium Alloy ; Modulation of Fibronectin-Activated Attachment and Spreading of Osteogenic Cells (United States)

    Rapuano, Bruce E.; MacDonald, Daniel E.


    In the current study, we have altered the surface oxide properties of a Ti6Al4V alloy using heat treatment or radiofrequency glow discharge (RFGD) in order to evaluate the relationship between the physico-chemical and biological properties of the alloy's surface oxide. The effects of surface pretreatments on the attachment of cells from two osteogenic cell lines (MG63 and MC3T3) and a mesenchymal stem cell line (C3H10T1/2) to fibronectin adsorbed to the alloy were measured. Both heat and RFGD pretreatments produced a several-fold increase in the number of cells that attached to fibronectin adsorbed to the alloy (0.001 and 10 nM FN) for each cell line tested. An antibody (HFN7.1) directed against the central integrin binding domain of fibronectin produced a 65-70% inhibition of cell attachment to fibronectin-coated disks, incdicating that cell attachment to the metal discs was dependent on fibronectin binding to cell integrin receptors. Both treatments also accelerated the cell spreading response manifested by extensive flattening and an increase in mean cellular area. The treatment-induced increases in the cell attachment activity of adsorbed fibronectin were correlated with previously demonstrated increases in Ti6Al4V oxide negative net surface charge at physiological pH produced by both heat and RFGD pretreatments. Since neither treatment increased the adsorption mass of fibronectin, these findings suggest that negatively charged surface oxide functional groups in Ti6Al4V can modulate fibronectin's integrin receptor activity by altering the adsorbed protein's conformation. Our results further suggest that negatively charged functional groups in the surface oxide can play a prominent role in the osseointegration of metallic implant materials. PMID:20884181

  6. Detection of atomic and molecular mega-electron-volt projectiles using an x-ray charged coupled device camera

    Energy Technology Data Exchange (ETDEWEB)

    Chabot, M.; Martinet, G.; Bouneau, S.; Genolini, B.; Grave, X.; Nguyen, K.; Le Gailliard, C.; Rosier, P. [Institut de Physique Nucleaire d' Orsay, IN2P3-CNRS, Universite Paris Sud, 91406 Orsay cedex (France); Beroff, K.; Pino, T.; Feraud, G.; Friha, H. [Institut des Sciences Moleculaires d' Orsay, INP-CNRS, Universite Paris Sud, 91406 Orsay cedex (France); Villier, B. [Hamamatsu Photonics (France)


    We show that an x-ray charge coupled device (CCD) may be used as a particle detector for atomic and molecular mega-electron-volt (MeV) projectiles of around a few hundred keV per atomic mass unit. For atomic species, spectroscopic properties in kinetic energy measurements (i.e., linearity and energy resolution) are found to be close to those currently obtained with implanted or surface barrier silicon particle detectors. For molecular species, in order to increase the maximum kinetic energy detection limit, we propose to put a thin foil in front of the CCD. This foil breaks up the molecules into atoms and spreads the charges over many CCD pixels and therefore avoiding saturation effects. This opens new perspectives in high velocity molecular dissociation studies with accelerator facilities.

  7. 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:; 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)


    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Dupays, A


    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)

  9. Cross section database for collision processes of helium atom with charged particles. 1. Electron impact processes

    Energy Technology Data Exchange (ETDEWEB)

    Ralchenko, Yu.V.; Janev, R.K.; Kato, T. [National Inst. for Fusion Science, Toki, Gifu (Japan); Fursa, D.V.; Bray, I. [Flinder Univ., Adelaide (Australia); Heer, F.J. de [FOM Institute for Atomic and Molecular Physics, Amsterdam (Netherlands)


    A comprehensive and critically assessed cross section database for the inelastic collision processes of ground state and excited helium atoms colliding with electrons, protons and multiply-charged ions has been prepared at the Data and Planning Center at NIFS. The present report describes the first part of the database containing the recommended data for electron impact excitation and ionization of neutral helium. An states (atomic terms) with n {<=} 4 are treated individually while the states with n > 4 are considered degenerate. For the processes involving transitions to and from n > 4 levels, suitable cross section scaling relations are presented. For a large number of electron impact transitions, both from the ground and excited states, new convergent close coupling (CCC) calculations were performed to achieve a high accuracy of the data. The evaluated/recommended cross section data are presented by analytic fit functions which preserve the correct asymptotic behavior of the cross sections. The cross sections are also displayed in a graphical form. (author)

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

    CERN Document Server

    Bertsche, W A; Eriksson, S


    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 ...

  11. Cold neutral atoms via charge exchange from excited state positronium: a proposal (United States)

    Bertsche, W. A.; Charlton, M.; Eriksson, S.


    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 discuss general experimental requirements.

  12. Fluctuations and Correlations of net baryon number, electric charge, and strangeness: A comparison of lattice QCD results with the hadron resonance gas model

    CERN Document Server

    Bazavov, A; DeTar, C E; Ding, H -T; Gottlieb, Steven; Gupta, Rajan; Hegde, P; Heller, Urs; Karsch, F; Laermann, E; Levkova, L; Mukherjee, Swagato; Petreczky, P; Schmidt, Christian; Soltz, R A; Soeldner, W; Sugar, R; Vranas, Pavlos M


    We calculate the quadratic fluctuations of net baryon number, electric charge and strangeness as well as correlations among these conserved charges in (2+1)-flavor lattice QCD at zero chemical potential. Results in the continuum limit are obtained using calculations with tree level improved gauge and the highly improved staggered quark (HISQ) actions with almost physical light and strange quark masses at three different values of the lattice cut-off. We compare our results with the hadron resonance gas (HRG) model calculations and find agreement with HRG model results only for temperatures T < 150 MeV. We observe significant deviations in the temperature range 160 MeV < T < 170 MeV and qualitative differences in the behavior of the three conserved charge sectors. At $T \\simeq 160 MeV$ quadratic net baryon number fluctuations in QCD agree with HRG model calculations while, the net electric charge fluctuations in QCD are about 10% smaller and net strangeness fluctuations are about 20% larger. These fin...

  13. Characterizing the surface charge of clay minerals with Atomic Force Microscope (AFM

    Directory of Open Access Journals (Sweden)

    Yuan Guo


    Full Text Available The engineering properties of clayey soils, including fluid permeability, erosion resistance and cohesive strength, are quite different from those of non-cohesive soils. This is mainly due to their small platy particle shape and the surrounding diffuse double layer structure. By using the Atomic Force Microscopy (AFM, the surface topography and the interaction force between the silicon dioxide tip and the kaolinite/montmorillonite clay minerals have been measured in the 1.0 mM NaCl solution at neutral pH. From this, the surface potential of the clay minerals is determined by mathematical regression analyses using the DLVO model. The length/thickness ratio of kaolinite and montmorillonite particles measured ranges from 8.0 to 15.0. The surface potential and surface charge density vary with particles. The average surface potential of montmorillonite is −62.8 ± 10.6 mV, and the average surface potential of kaolinite is −40.9 ± 15.5 mV. The measured results help to understand the clay sediment interaction, and will be used to develop interparticle force model to simulate sediment transport during erosion process.

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

    Energy Technology Data Exchange (ETDEWEB)

    Sokolov, Alexey


    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.)

  15. The influence hydrogen atom addition has on charge switching during motion of the metal atom in endohedral Ca@C60H4 isomers (United States)

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


    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’. PMID:27501967

  16. Characterization of organic electrolyte systems by nuclear magnetic resonance and molecular orbital simulation: equilibrium constant and net charge distribution in solvation state

    Energy Technology Data Exchange (ETDEWEB)

    Arai, Juichi; Nishimura, Katsunori; Muranaka, Yasushi; Ito, Yutaka [Hitachi Ltd., Ibaraki (Japan). Res. Lab.


    Solvation states of single solvent electrolyte systems of ethylene carbonate (EC), propylene carbonate (PC), dimethyl carbonate (DMC), ethylmethyl carbonate (EMC) and diethyl carbonate (DEC) with LiPF{sub 6} were characterized by {sup 13}C-NMR solvation shift and molecular orbital (MO) simulation. Dissociation constants and solvation constants were estimated by parameter fitting to solvation shift using a simple equilibrium model. The solvation shifts {Delta}{delta} were observed not only at a lower field but also at a higher field due to change of net charge {Delta}{rho} in solvent molecules by Li{sup +} attachment. This particular feature of solvation shifts was demonstrated in the molecular orbital simulation as driven by the change of net charge using a 1:1 (Li{sup +}:solvent) solvation model. (orig.)

  17. Characterization of organic electrolyte systems by nuclear magnetic resonance and molecular orbital simulation: Equilibrium constant and net charge distribution in solvation state (United States)

    Arai, Juichi; Nishimura, Katsunori; Muranaka, Yasushi; Ito, Yutaka

    Solvation states of single solvent electrolyte systems of ethylene carbonate (EC), propylene carbonate (PC), dimethyl carbonate (DMC), ehylmethyl carbonate (EMC) and diethyl carbonate (DEC) with LiPF 6 were characterized by 13C-NMR solvation shift and molecular orbital (MO) simulation. Dissociation constants and solvation constants were estimated by parameter fitting to solvation shift using a simple equilibrium model. The solvation shifts Δδ were observed not only at a lower field but also at a higher field due to change of net charge Δ ρ in solvent molecules by Li + attachment. This particular feature of solvation shifts was demonstrated in the molecular orbital simulation as driven by the change of net charge using a 1:1 (Li +:solvent) solvation model.

  18. Charge-state distribution of Li ions from the β decay of laser-trapped 6He atoms (United States)

    Hong, R.; Leredde, A.; Bagdasarova, Y.; Fléchard, X.; García, A.; Knecht, A.; Müller, P.; Naviliat-Cuncic, O.; Pedersen, J.; Smith, E.; Sternberg, M.; Storm, D. Â. W.; Swanson, H. Â. E.; Wauters, F.; Zumwalt, D.


    The accurate determination of atomic final states following nuclear β decay plays an important role in several experiments. In particular, the charge state distributions of ions following nuclear β decay are important for determinations of the β -ν angular correlation with improved precision. Beyond the hydrogenic cases, the decay of neutral 6He presents the simplest case. Our measurement aims at providing benchmarks to test theoretical calculations. The kinematics of Lin + ions produced following the β decay of 6He within an electric field were measured using 6He atoms in the metastable (1 s 2 s ,S31) and (1 s 2 p ,P32) states confined by a magneto-optical trap. The electron shakeoff probabilities were deduced, including their dependence on ion energy. We find significant discrepancies on the fractions of Li ions in the different charge states with respect to a recent calculation.

  19. 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


    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.

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


    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.

  1. A charge transfer ionic-embedded atom method potential for the O-Al-Ni-Co-Fe system

    Energy Technology Data Exchange (ETDEWEB)

    Zhou Xiaowang; Wadley, Haydn N G [Department of Materials Science and Engineering, 116 Engineer' s Way, University of Virginia, Charlottesville, VA 22904-4745 (United States)


    Magnetic tunnel junctions (MTJs) require the growth of a thin ({approx}20 A) dielectric metal oxide layer, such as Al{sub 2}O{sub 3}, on a ferromagnetic metal layer, such as Co, CoFe, or CoNiFe. The atomic assembly mechanisms that combine to form a uniformly thin metal oxide layer on these metal surfaces are not well understood. The application of molecular dynamics simulations to the growth of metal and metal oxide multilayers that involve more than one metal element has not been possible using the conventional interatomic potentials. A recently proposed modified charge transfer ionic-embedded atom method potential appears to correctly enable the charge transfer between oxygen and numerous metal elements to be modelled in a format amenable for molecular dynamics studies. Here we parametrize this charge transfer ionic-embedded atom method potential for the quinternary O-Al-Ni-Co-Fe system so that a direct molecular dynamics simulation of the growth of the tunnelling magnetoresistive multilayers can be realized.

  2. Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the χ(1) and χ(2) of organic molecular crystals (United States)

    Lu, Shih-I.


    We use the discrete solvent reaction field model to evaluate the linear and second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine-1-oxyde crystal. In this approach, crystal environment is created by supercell architecture. A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms. Impact of atomic polarizabilities on the properties of interest is highlighted. This approach is shown to give the second-order nonlinear optical susceptibilities within error bar of experiment as well as the linear optical susceptibilities in the same order as experiment. Similar quality of calculations are also applied to both 4-N,N-dimethylamino-3-acetamidonitrobenzene and 2-methyl-4-nitroaniline crystals.

  3. R.E.DD.B.: A database for RESP and ESP atomic charges, and force field libraries (United States)

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


    The web-based RESP ESP charge DataBase (R.E.DD.B., 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

  4. 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: [Department of Physics, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of); SAINT, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of)


    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.

  5. Charge exchange from D(n=2) atoms to low-Z receiver ions

    NARCIS (Netherlands)

    Hoekstra, R; Anderson, H; Bliek, FW; von Hellermann, M; Maggi, CF; Olson, RE; Summers, HP

    To elucidate the influence on charge-exchange Spectroscopy of metastable deuterium donors, the corresponding cross sections for state-selective charge transfer have been calculated using the classical trajectory Monte Carlo method. The cross sections for electron capture from D(n = 2) by fully

  6. Studies at the border between nuclear and atomic physics: Weak decays of highly charged ions (United States)

    Atanasov, D.; Blaum, K.; Bosch, F.; Brandau, C.; Bühler, P.; Cakirli, R. B.; Chen, X. C.; Dillmann, I.; Faestermann, T.; Gao, B. S.; Geissel, H.; Gernhäuser, R.; Glorius, J.; Grisenti, R.; Gumberidze, A.; Hagmann, S.; Hillenbrand, P.-M.; Kienle, P.; Kozhuharov, C.; Lane, G.; Langer, C.; Lederer-Woods, C.; Lestinsky, M.; Litvinov, S. A.; Litvinov, Yu A.; Ma, X. W.; Najafi, M. A.; Nolden, F.; Ohtsubo, T.; Ozawa, A.; Ozturk, F. C.; Patyk, Z.; Pavicevic, M. K.; Petridis, N.; Reifarth, R.; Sanchez, R.; Sanjari, M. S.; Schneider, D.; Shevelko, V.; Spillmann, U.; Steck, M.; Stöhlker, T.; Sun, B. H.; Suzaki, F.; Suzuki, T.; Torilov, S. Yu; Trageser, C.; Trassinelli, M.; Tu, X. L.; Uesaka, T.; Walker, P. M.; Wang, M.; Weick, H.; Winckler, N.; Woods, P. J.; Xu, H. S.; Yamaguchi, T.; Yamaguchi, Y.; Yan, X. L.; Zhang, Y. H.; Zhou, X. H.; ">ILIMA, charged ions is presented. The paper closely follows the progress-report presentation given at the conference. Due to the limited space an emphasis is given to an exhaustive bibliography.

  7. Attosecond angular flux of partial charges on the carbon atoms of benzene in non-aromatic excited state (United States)

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


    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.

  8. Ultracold Atoms in a Square Lattice with Spin-Orbit Coupling: Charge Order, Superfluidity, and Topological Signatures (United States)

    Rosenberg, Peter; Shi, Hao; Zhang, Shiwei


    We present an ab initio, numerically exact study of attractive fermions in square lattices with Rashba spin-orbit coupling. The ground state of this system is a supersolid, with coexisting charge and superfluid order. The superfluid is composed of both singlet and triplet pairs induced by spin-orbit coupling. We perform large-scale calculations using the auxiliary-field quantum Monte Carlo method to provide the first full, quantitative description of the charge, spin, and pairing properties of the system. In addition to characterizing the exotic physics, our results will serve as essential high-accuracy benchmarks for the intense theoretical and especially experimental efforts in ultracold atoms to realize and understand an expanding variety of quantum Hall and topological superconductor systems.

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

    Energy Technology Data Exchange (ETDEWEB)

    Huo, Yuanping, E-mail:; Wang, Junfeng, E-mail:; Zuo, Ziwen; Fan, Yajun [School of Energy and Power Engineering, Jiangsu University, 212013 Zhenjiang (China)


    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.

  10. Atomic partial charges on CH{sub 3}NH{sub 3}PbI{sub 3} from first-principles electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Madjet, Mohamed E., E-mail:; El-Mellouhi, Fedwa; Carignano, Marcelo A.; Berdiyorov, Golibjon R. [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, P. O. Box 5825, Doha (Qatar)


    We calculated the partial charges in methylammonium (MA) lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3} in its different crystalline phases using different first-principles electronic charge partitioning approaches, including the Bader, ChelpG, and density-derived electrostatic and chemical (DDEC) schemes. Among the three charge partitioning methods, the DDEC approach provides chemically intuitive and reliable atomic charges for this material, which consists of a mixture of transition metals, halide ions, and organic molecules. The DDEC charges are also found to be robust against the use of hybrid functionals and/or upon inclusion of spin–orbit coupling or dispersive interactions. We calculated explicitly the atomic charges with a special focus on the dipole moment of the MA molecules within the perovskite structure. The value of the dipole moment of the MA is reduced with respect to the isolated molecule due to charge redistribution involving the inorganic cage. DDEC charges and dipole moment of the organic part remain nearly unchanged upon its rotation within the octahedral cavities. Our findings will be of both fundamental and practical importance, as the accurate and consistent determination of the atomic charges is important in order to understand the average equilibrium distribution of the electrons and to help in the development of force fields for larger scale atomistic simulations to describe static, dynamic, and thermodynamic properties of the material.

  11. Evidence of electron saddle swap oscillations in angular differential ion-atom charge exchange cross sections

    NARCIS (Netherlands)

    Otranto, S.; Blank, I.; Olson, R. E.; Hoekstra, R.


    State selective charge exchange processes in 1-10 keV/amu Ne8+ +Na(3s) collisions were measured by means of the magneto-optical trap recoil-ion momentum spectroscopy technique and compared to classical trajectory Monte Carlo calculations. We find that for electron capture to n-levels >= 10, the

  12. Charge injection and discharging of Si nanocrystals and arrays by atomic force microscopy (United States)

    Boer, E.; Ostraat, M.; Brongersma, M. L.; Flagan, R. C.; Atwater, H. A.


    Charge injection and storage in dense arrays of silicon nanocrystals in SiO(sub 2) is a critical aspect of the performance of potential nanocrystal flash memory structures. The ultimate goal for this class of devices is few-or single- electron storage in a small number of nanocrystal elements.

  13. Surface charge characterization of solid-liquid interfaces using atomic force microscopy

    NARCIS (Netherlands)

    Kumar, Naveen


    In this thesis, we investigate the charging behavior and ion adsorption at aolid-liquid interfaces. These phenomena play a crucial role in a wide range of fields, such as colloid science, self-assembly, wetting, electrochemistry, and molecular biology. The aim of this work is to understand the

  14. 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


    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

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

    NARCIS (Netherlands)

    Visscher, L; Dyall, KG


    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

  16. Measurement of higher cumulants of net-charge multiplicity distributions in Au$+$Au collisions at $\\sqrt{s_{_{NN}}}=7.7-200$ GeV

    CERN Document Server

    Adare, A; Aidala, C; Ajitanand, N N; Akiba, Y; Akimoto, R; Al-Bataineh, H; Alexander, J; Al-Ta'ani, H; Angerami, A; Aoki, K; Apadula, N; Aramaki, Y; Asano, H; Aschenauer, E C; Atomssa, E T; Averbeck, R; Awes, T C; Azmoun, B; Babintsev, V; Bai, M; Baksay, G; Baksay, L; Bannier, B; Barish, K N; Bassalleck, B; Basye, A T; Bathe, S; Baublis, V; Baumann, C; Baumgart, S; Bazilevsky, A; Belikov, S; Belmont, R; Bennett, R; Berdnikov, A; Berdnikov, Y; Bickley, A A; Black, D; Blau, D S; Bok, J S; Boyle, K; Brooks, M L; Bryslawskyj, J; Buesching, H; Bumazhnov, V; Bunce, G; Butsyk, S; Camacho, C M; Campbell, S; Castera, P; Chen, C -H; Chi, C Y; Chiu, M; Choi, I J; Choi, J B; Choi, S; Choudhury, R K; Christiansen, P; Chujo, T; Chung, P; Chvala, O; Cianciolo, V; Citron, Z; Cole, B A; Connors, M; Constantin, P; Cronin, N; Crossette, N; Csanád, M; Csörgő, T; Dahms, T; Dairaku, S; Danchev, I; Das, K; Datta, A; Daugherity, M S; David, G; Dehmelt, K; Denisov, A; Deshpande, A; Desmond, E J; Dharmawardane, K V; Dietzsch, O; Ding, L; Dion, A; Do, J H; Donadelli, M; D'Orazio, L; Drapier, O; Drees, A; Drees, K A; Durham, J M; Durum, A; Dutta, D; Edwards, S; Efremenko, Y V; Ellinghaus, F; Engelmore, T; Enokizono, A; En'yo, H; Esumi, S; Eyser, K O; Fadem, B; Fields, D E; Finger, M; Jr., \\,; Fleuret, F; Fokin, S L; Fraenkel, Z; Frantz, J E; Franz, A; Frawley, A D; Fujiwara, K; Fukao, Y; Fusayasu, T; Gainey, K; Gal, C; Garg, P; Garishvili, A; Garishvili, I; Giordano, F; Glenn, A; Gong, H; Gong, X; Gonin, M; Goto, Y; de Cassagnac, R Granier; Grau, N; Greene, S V; Perdekamp, M Grosse; Gu, Y; Gunji, T; Guo, L; Gustafsson, H -Å; Hachiya, T; Haggerty, J S; Hahn, K I; Hamagaki, H; Hamblen, J; Han, R; Hanks, J; Hartouni, E P; Hashimoto, K; Haslum, E; Hayano, R; Hayashi, S; He, X; Heffner, M; Hemmick, T K; Hester, T; Hill, J C; Hohlmann, M; Hollis, R S; Holzmann, W; Homma, K; Hong, B; Horaguchi, T; Hori, Y; Hornback, D; Huang, S; Ichihara, T; Ichimiya, R; Ide, J; Iinuma, H; Ikeda, Y; Imai, K; Imazu, Y; Imrek, J; Inaba, M; Iordanova, A; Isenhower, D; Ishihara, M; Isinhue, A; Isobe, T; Issah, M; Isupov, A; Ivanishchev, D; Jacak, B V; Javani, M; Jia, J; Jiang, X; Jin, J; Johnson, B M; Joo, K S; Jouan, D; Jumper, D S; Kajihara, F; Kametani, S; Kamihara, N; Kamin, J; Kaneti, S; Kang, B H; Kang, J H; Kang, J S; Kapustinsky, J; Karatsu, K; Kasai, M; Kawall, D; Kawashima, M; Kazantsev, A V; Kempel, T; Key, J A; Khandai, P K; Khanzadeev, A; Kijima, K M; Kim, B I; Kim, C; Kim, D H; Kim, D J; Kim, E; Kim, E -J; Kim, H J; Kim, K -B; Kim, S H; Kim, Y -J; Kim, Y K; Kinney, E; Kiriluk, K; Kiss, Á; Kistenev, E; Klatsky, J; Kleinjan, D; Kline, P; Kochenda, L; Komatsu, Y; Komkov, B; Konno, M; Koster, J; Kotchetkov, D; Kotov, D; Kozlov, A; Král, A; Kravitz, A; Krizek, F; Kunde, G J; Kurita, K; Kurosawa, M; Kwon, Y; Kyle, G S; Lacey, R; Lai, Y S; Lajoie, J G; Lebedev, A; Lee, B; Lee, D M; Lee, J; Lee, K; Lee, K B; Lee, K S; Lee, S H; Lee, S R; Leitch, M J; Leite, M A L; Leitgab, M; Leitner, E; Lenzi, B; Lewis, B; Li, X; Liebing, P; Lim, S H; Levy, L A Linden; Liška, T; Litvinenko, A; Liu, H; Liu, M X; Love, B; Luechtenborg, R; Lynch, D; Maguire, C F; Makdisi, Y I; Makek, M; Malakhov, A; Malik, M D; Manion, A; Manko, V I; Mannel, E; Mao, Y; Maruyama, T; Masui, H; Masumoto, S; Matathias, F; McCumber, M; McGaughey, P L; McGlinchey, D; McKinney, C; Means, N; Meles, A; Mendoza, M; Meredith, B; Miake, Y; Mibe, T; Midori, J; Mignerey, A C; Mikeš, P; Miki, K; Milov, A; Mishra, D K; Mishra, M; Mitchell, J T; Miyachi, Y; Miyasaka, S; Mohanty, A K; Mohapatra, S; Moon, H J; Morino, Y; Morreale, A; Morrison, D P; Moskowitz, M; Motschwiller, S; Moukhanova, T V; Murakami, T; Murata, J; Mwai, A; Nagae, T; Nagamiya, S; Nagle, J L; Naglis, M; Nagy, M I; Nakagawa, I; Nakamiya, Y; Nakamura, K R; Nakamura, T; Nakano, K; Nattrass, C; Nederlof, A; Netrakanti, P K; Newby, J; Nguyen, M; Nihashi, M; Niida, T; Nouicer, R; Novitzky, N; Nukariya, A; Nyanin, A S; Obayashi, H; O'Brien, E; Oda, S X; Ogilvie, C A; Oka, M; Okada, K; Onuki, Y; Oskarsson, A; Ouchida, M; Ozawa, K; Pak, R; Pantuev, V; Papavassiliou, V; Park, B H; Park, I H; Park, J; Park, S; Park, S K; Park, W J; Pate, S F; Patel, L; Pei, H; Peng, J -C; Pereira, H; Perepelitsa, D V; Peresedov, V; Peressounko, D Yu; Petti, R; Pinkenburg, C; Pisani, R P; Proissl, M; Purschke, M L; Purwar, A K; Qu, H; Rak, J; Rakotozafindrabe, A; Ravinovich, I; Read, K F; Reygers, K; Reynolds, D; Riabov, V; Riabov, Y; Richardson, E; Riveli, N; Roach, D; Roche, G; Rolnick, S D; Rosati, M; Rosen, C A; Rosendahl, S S E; Rosnet, P; Rukoyatkin, P; Ružička, P; Ryu, M S; Sahlmueller, B; Saito, N; Sakaguchi, T; Sakashita, K; Sako, H; Samsonov, V; Sano, M; Sano, S; Sarsour, M; Sato, S; Sato, T; Sawada, S; Sedgwick, K; Seele, J; Seidl, R; Semenov, A Yu; Sen, A; Seto, R; Sett, P; Sharma, D; Shein, I; Shibata, T -A; Shigaki, K; Shimomura, M; Shoji, K; Shukla, P; Sickles, A; Silva, C L; Silvermyr, D; Silvestre, C; Sim, K S; Singh, B K; Singh, C P; Singh, V; Skolnik, M; Slunečka, M; Solano, S; Soltz, R A; Sondheim, W E; Sorensen, S P; Sourikova, I V; Sparks, N A; Stankus, P W; Steinberg, P; Stenlund, E; Stepanov, M; Ster, A; Stoll, S P; Sugitate, T; Sukhanov, A; Sun, J; Sziklai, J; Takagui, E M; Takahara, A; Taketani, A; Tanabe, R; Tanaka, Y; Taneja, S; Tanida, K; Tannenbaum, M J; Tarafdar, S; Taranenko, A; Tarján, P; Tennant, E; Themann, H; Thomas, T L; Todoroki, T; Togawa, M; Toia, A; Tomášek, L; Tomášek, M; Torii, H; Towell, R S; Tserruya, I; Tsuchimoto, Y; Tsuji, T; Vale, C; Valle, H; van Hecke, H W; Vargyas, M; Vazquez-Zambrano, E; Veicht, A; Velkovska, J; Vértesi, R; Vinogradov, A A; Virius, M; Voas, B; Vossen, A; Vrba, V; Vznuzdaev, E; Wang, X R; Watanabe, D; Watanabe, K; Watanabe, Y; Watanabe, Y S; Wei, F; Wei, R; Wessels, J; Whitaker, S; White, S N; Winter, D; Wolin, S; Wood, J P; Woody, C L; Wright, R M; Wysocki, M; Xia, B; Xie, W; Yamaguchi, Y L; Yamaura, K; Yang, R; Yanovich, A; Ying, J; Yokkaichi, S; You, Z; Young, G R; Younus, I; Yushmanov, I E; Zajc, W A; Zelenski, A; Zhang, C; Zhou, S; Zolin, L


    We report the measurement of cumulants ($C_n, n=1\\ldots4$) of the net-charge distributions measured within pseudorapidity ($|\\eta|<0.35$) in Au$+$Au collisions at $\\sqrt{s_{_{NN}}}=7.7-200$ GeV with the PHENIX experiment at the Relativistic Heavy Ion Collider. The ratios of cumulants (e.g. $C_1/C_2$, $C_3/C_1$) of the net-charge distributions, which can be related to volume independent susceptibility ratios, are studied as a function of centrality and energy. These quantities are important to understand the quantum-chromodynamics phase diagram and possible existence of a critical end point. The measured values are very well described by expectation from negative binomial distributions. We do not observe any nonmonotonic behavior in the ratios of the cumulants as a function of collision energy. The measured values of $C_1/C_2 = \\mu/\\sigma^2$ and $C_3/C_1 = S\\sigma^3/\\mu$ can be directly compared to lattice quantum-chromodynamics calculations and thus allow extraction of both the chemical freeze-out temperat...

  17. Design of a software for calculating isoelectric point of a polypeptide according to their net charge using the graphical programming language LabVIEW. (United States)

    Tovar, Glomen


    A software to calculate the net charge and to predict the isoelectric point (pI) of a polypeptide is developed in this work using the graphical programming language LabVIEW. Through this instrument the net charges of the ionizable residues of the polypeptide chains of the proteins are calculated at different pH values, tabulated, pI is predicted and an Excel (-xls) type file is generated. In this work, the experimental values of the pIs (pI) of different proteins are compared with the values of the pIs (pI) calculated graphically, achieving a correlation coefficient (R) of 0.934746 which represents a good reliability for a p program can constitute an instrument applicable in the laboratory, facilitating the calculation to graduate students and junior researchers. © 2017 by The International Union of Biochemistry and Molecular Biology, 46(1):39-46, 2018. © 2017 The International Union of Biochemistry and Molecular Biology.

  18. Effect of the Net Charge Distribution on the Aqueous Solution Properties of Polyampholytes Effet de la répartition de la charge nette sur les propriétés des solutions aqueuses de polyampholytes

    Directory of Open Access Journals (Sweden)

    Candau F.


    Full Text Available The zwitterion nature of ampholytic polymers provides features that are useful in environmental and industrial applications, e. g. ion-exchange membrane, as flocculants in sewage treatment and in oil recovery processes. In the latter case, the increase in viscosity which is observed in the presence of brine (anti -polyelectrolyte behavior make them ideal candidates for high salinity media. The aqueous solution properties of a series of ampholytic terpolymers based on sodium-2-acrylamido-2- rilethylpropanesulfonate (NaAMPS, Methacryloyloxyethyltrimethylammonium chloride (MADQUAT and acrylamide (AM, prepared in inverse micro emulsions have been investigated by viscometry and light scattering experiments. The distribution of the net charge among the chains was varied by adjusting the initial monomer composition and the degree of conversion. The effect of this distribution on the solubility of the samples and on the chain conformation was studied. It was found that samples with a narrow distribution of net charges were soluble in water even if the average net charge is small. Addition of salt produces a transition from an extended conformation to a more compact one in qualitative agreement with theoretical predictions. A practically alternated NaAMPS- MADQUAT copolymer prepared in homogeneous solution and with a small average net charge shows a behaviour quite similar to that of the terpolymers. La nature zwitterioniquedes polymères ampholytes présente des caractéristiques qui sont utiles dans les applications environnementales et industrielles, comme les membranes d'échange ionique, les floculants dans le traitement des eaux usées et dans les procédés de récupération de pétrole. Dans ce dernier cas, l'augmentation de viscosité qui est observée en présence de saumure (comportement antipolyélectrolyte en fait des candidats idéaux pour des milieux de salinité élevée. Les propriétés de la solution aqueuse d'une série de terpolym

  19. Effects of autoionization in electron loss from heliumlike highly charged ions in fast collisions with atomic particles (United States)

    Lyashchenko, K. N.; Andreev, O. Yu.; Voitkiv, A. B.


    We study theoretically single-electron loss from the ground state of a heliumlike highly charged ion in fast collisions with an atomic particle (a nucleus or an atom), focusing on electron emission energies where the so-called excitation-autoionization channel of electron loss becomes of importance. The presence of this channel leads to the appearance of sharp structures in the energy distribution of the emitted electrons and may also noticeably influence the angular distributions of the emission in the vicinity of autoionization resonances. We performed calculations for electron loss from Ca18 +(1 s2) and Zn28 +(1 s2) in 100 MeV/u collisions with neon. It is shown that two qualitatively different subchannels (which involve either one or two interactions between the electrons of the ion and the incident atomic particle) substantially contribute to excitation-autoionization and take active part in the interference with the direct channel of electron loss; however, they practically do not interfere with each other. Our consideration also shows that the account of QED corrections is important for an accurate description of electron loss even from relatively light heliumlike HCIs.

  20. A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges (United States)

    Morawietz, Tobias; Sharma, Vikas; Behler, Jörg


    Understanding the unique properties of water still represents a significant challenge for theory and experiment. Computer simulations by molecular dynamics require a reliable description of the atomic interactions, and in recent decades countless water potentials have been reported in the literature. Still, most of these potentials contain significant approximations, for instance a frozen internal structure of the individual water monomers. Artificial neural networks (NNs) offer a promising way for the construction of very accurate potential-energy surfaces taking all degrees of freedom explicitly into account. These potentials are based on electronic structure calculations for representative configurations, which are then interpolated to a continuous energy surface that can be evaluated many orders of magnitude faster. We present a full-dimensional NN potential for the water dimer as a first step towards the construction of a NN potential for liquid water. This many-body potential is based on environment-dependent atomic energy contributions, and long-range electrostatic interactions are incorporated employing environment-dependent atomic charges. We show that the potential and derived properties like vibrational frequencies are in excellent agreement with the underlying reference density-functional theory calculations.

  1. Quantitative description of the relation between protein net charge and protein adsorption to air-water interfaces

    NARCIS (Netherlands)

    Wierenga, P.A.; Meinders, M.B.J.; Egmond, M.R.; Voragen, A.G.J.; Jongh,


    In this study a set of chemically engineered variants of ovalbumin was produced to study the effects of electrostatic charge on the adsorption kinetics and resulting surface pressure at the air-water interface. The modification itself was based on the coupling of succinic anhydride to lysine

  2. Three-dimensional effects in resonant charge transfer between atomic particles and nanosystems (United States)

    Gainullin, I. K.; Sonkin, M. A.


    Resonant charge transfer (RCT) between negative ions and a metallic nanosystem was investigated by means of a high-performance ab initio three-dimensional (3D) numerical solver. During RCT, an electron was shown to occupy succesively nanosystem eigenstates along the z , ρ , and φ coordinates. Electron tunneling into a nanosystem is a reversible process, because after some time the electron propagates back to the ion. RCT efficiency in a nanosystem was found to exhibit quantum-size effects as well as lateral ion position dependence. This means that during ion-surface interaction, the nanosystem's size and the ion trajectory strongly influence the final charge state of the ion. In the case of real 3D systems (without cylindrical symmetry), the electron density currents form quantum vortices; this result is rather nontrivial for static systems. In addition, the limits of the adiabatic approximation (rate equation) for the RCT calculation with nanosystems are defined.

  3. 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


    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.

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

    Directory of Open Access Journals (Sweden)

    M. Trassinelli


    Full Text Available 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 ± 0.00018 MeV/c2 (± 1.3 ppm is derived for the mass of the negatively charged pion, which is 4.2 ppm larger than the present world average.

  5. A method for atomic spectroscopy of highly charged ions in the Pm isoelectronic sequence

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Oe.


    The aim was to search for alkali-like spectra in the Promethium isoelectronic sequence. Pb{sup 22+} ions were produced by means of an ECR-ion source and accelerated towards a target of He gas. Colliding with He atoms the Pb{sup 22+} ions are likely to capture an electron, thus forming an excited Pm-like ion (Pb{sup 21+}). A 2 m grazing-incidence spectrometer was used for recording the spectra arising as the accelerated ions impinge on the target. No lines were recorded throughout the wavelength region where the spectrometer is sensitive. Further experiments are needed to make clear if this is due to experimental errors or not. 14 refs, 8 figs.

  6. Atomic configuration and charge state of hydrogen at dislocations in silicon

    Energy Technology Data Exchange (ETDEWEB)

    Vysotskii, N. V., E-mail:; Loshachenko, A. S., E-mail:; Vyvenko, O. F., E-mail: [St. Petersburg State University (Russian Federation)


    The effect of the introduction of hydrogen upon the vibration spectra and electrical characteristics of samples with dislocation networks at the interface of bonded silicon wafers was studied. In order to improve the sensitivity of measurements and to distinguish the signal from dislocation networks in Raman spectra, thin foils conventionally prepared for transmission electron microscopy were used as the sample under investigation. In the samples with dislocation networks, a Raman peak at 2000 cm{sup –1} was observed. This peak survived after annealing at a temperature of T = 500°C and was not observed in reference samples. Comparison of the experimental data with currently available theoretical calculations allowed one to attribute the observed peak to neutral hydrogen atoms H{sup 0} at the center of Si–Si bonds. The peak is metastable in the ideal lattice, but becomes stable in the vicinity of dislocations.

  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


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

    Directory of Open Access Journals (Sweden)

    Trassinelli M.


    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.

  9. 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


    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......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...

  10. Net-charge fluctuations in Pb-Pb collisions at sqrt[sNN]=2.76  TeV. (United States)

    Abelev, B; Adam, J; Adamová, D; Adare, A M; Aggarwal, M M; Aglieri Rinella, G; Agocs, A G; Agostinelli, A; Aguilar Salazar, S; Ahammed, Z; Ahmad Masoodi, A; Ahmad, N; Ahn, S A; Ahn, S U; Akindinov, A; Aleksandrov, D; Alessandro, B; Alfaro Molina, R; Alici, A; Alkin, A; Almaráz Aviña, E; Alme, J; Alt, T; Altini, V; Altinpinar, S; Altsybeev, I; Andrei, C; Andronic, A; Anguelov, V; Anielski, J; Anson, C; Antičić, T; Antinori, F; Antonioli, P; Aphecetche, L; Appelshäuser, H; Arbor, N; Arcelli, S; Arend, A; Armesto, N; Arnaldi, R; Aronsson, T; Arsene, I C; Arslandok, M; Asryan, A; Augustinus, A; Averbeck, R; Awes, T C; Äystö, J; Azmi, M D; Bach, M; Badalà, A; Baek, Y W; Bailhache, R; Bala, R; Baldini Ferroli, R; Baldisseri, A; Baldit, A; Baltasar Dos Santos Pedrosa, F; Bán, J; Baral, R C; Barbera, R; Barile, F; Barnaföldi, G G; Barnby, L S; Barret, V; Bartke, J; Basile, M; Bastid, N; Basu, S; Bathen, B; Batigne, G; Batyunya, B; Baumann, C; Bearden, I G; Beck, H; Behera, N K; Belikov, I; 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Kumar, J; Kurashvili, P; Kurepin, A B; Kurepin, A; Kuryakin, A; Kushpil, V; Kushpil, S; Kvaerno, H; Kweon, M J; Kwon, Y; Ladrón de Guevara, P; Lakomov, I; Langoy, R; La Pointe, S L; Lara, C; Lardeux, A; La Rocca, P; Lazzeroni, C; Lea, R; Le Bornec, Y; Lechman, M; Lee, S C; Lee, K S; Lee, G R; Lefèvre, F; Lehnert, J; Leistam, L; Lenhardt, M; Lenti, V; León, H; Leoncino, M; León Monzón, I; León Vargas, H; Lévai, P; Lien, J; Lietava, R; Lindal, S; Lindenstruth, V; Lippmann, C; Lisa, M A; Liu, L; Loenne, P I; Loggins, V R; Loginov, V; Lohn, S; Lohner, D; Loizides, C; Loo, K K; Lopez, X; López Torres, E; Løvhøiden, G; Lu, X-G; Luettig, P; Lunardon, M; Luo, J; Luparello, G; Luquin, L; Luzzi, C; Ma, R; Ma, K; Madagodahettige-Don, D M; Maevskaya, A; Mager, M; Mahapatra, D P; Maire, A; Malaev, M; Maldonado Cervantes, I; Malinina, L; Mal'Kevich, D; Malzacher, P; Mamonov, A; Manceau, L; Mangotra, L; Manko, V; Manso, F; Manzari, V; Mao, Y; Marchisone, M; Mareš, J; Margagliotti, G V; Margotti, A; Marín, A; Marin Tobon, C A; Markert, C; Martashvili, I; Martinengo, P; Martínez, M I; Martínez Davalos, A; Martínez García, G; Martynov, Y; Mas, A; Masciocchi, S; Masera, M; Masoni, A; Massacrier, L; Mastromarco, M; Mastroserio, A; Matthews, Z L; Matyja, A; Mayani, D; Mayer, C; Mazer, J; Mazzoni, M A; Meddi, F; Menchaca-Rocha, A; Mercado Pérez, J; Meres, M; Miake, Y; Milano, L; Milosevic, J; Mischke, A; Mishra, A N; Miśkowiec, D; Mitu, C; Mlynarz, J; Mohanty, B; Mohanty, A K; Molnar, L; Montaño Zetina, L; Monteno, M; Montes, E; Moon, T; Morando, M; Moreira De Godoy, D A; Moretto, S; Morsch, A; Muccifora, V; Mudnic, E; Muhuri, S; Mukherjee, M; Müller, H; Munhoz, M G; Musa, L; Musso, A; Nandi, B K; Nania, R; Nappi, E; Nattrass, C; Naumov, N P; Navin, S; Nayak, T K; Nazarenko, S; Nazarov, G; Nedosekin, A; Nicassio, M; Niculescu, M; Nielsen, B S; Niida, T; Nikolaev, S; Nikolic, V; Nikulin, S; Nikulin, V; Nilsen, B S; Nilsson, M S; Noferini, F; Nomokonov, P; Nooren, G; Novitzky, N; Nyanin, A; Nyatha, A; Nygaard, C; Nystrand, J; Ochirov, A; Oeschler, H; Oh, S; Oh, S K; Oleniacz, J; Oppedisano, C; Ortiz Velasquez, A; Ortona, G; Oskarsson, A; Ostrowski, P; Otwinowski, J; Oyama, K; Ozawa, K; Pachmayer, Y; Pachr, M; Padilla, F; Pagano, P; Paić, G; Painke, F; Pajares, C; Pal, S; Pal, S K; Palaha, A; Palmeri, A; Papikyan, V; Pappalardo, G S; Park, W J; Passfeld, A; Pastirčák, B; Patalakha, D I; Paticchio, V; Pavlinov, A; Pawlak, T; Peitzmann, T; Pereira Da Costa, H; Pereira De Oliveira Filho, E; Peresunko, D; Pérez Lara, C E; Perez Lezama, E; Perini, D; Perrino, D; Peryt, W; Pesci, A; Peskov, V; Pestov, Y; Petráček, V; Petran, M; Petris, M; Petrov, P; Petrovici, M; Petta, C; Piano, S; Piccotti, A; Pikna, M; Pillot, P; Pinazza, O; Pinsky, L; Pitz, N; Piyarathna, D B; Płoskoń, M; Pluta, J; Pocheptsov, T; Pochybova, S; Podesta-Lerma, P L M; Poghosyan, M G; Polák, K; Polichtchouk, B; Pop, A; Porteboeuf-Houssais, S; Pospíšil, V; Potukuchi, B; Prasad, S K; Preghenella, R; Prino, F; Pruneau, C A; Pshenichnov, I; Puchagin, S; Puddu, G; Pujol Teixido, J; Pulvirenti, A; Punin, V; Putiš, M; Putschke, J; Quercigh, E; Qvigstad, H; Rachevski, A; Rademakers, A; Radomski, S; Räihä, T S; Rak, J; Rakotozafindrabe, A; Ramello, L; Ramírez Reyes, A; Raniwala, S; Raniwala, R; Räsänen, S S; Rascanu, B T; Rathee, D; Read, K F; Real, J S; Redlich, K; Reichelt, P; Reicher, M; Renfordt, R; Reolon, A R; Reshetin, A; Rettig, F; Revol, J-P; Reygers, K; Riccati, L; Ricci, R A; Richert, T; Richter, M; Riedler, P; Riegler, W; Riggi, F; Rodrigues Fernandes Rabacal, B; Rodríguez Cahuantzi, M; Rodriguez Manso, A; Røed, K; Rohr, D; Röhrich, D; Romita, R; Ronchetti, F; Rosnet, P; Rossegger, S; Rossi, A; Roy, C; Roy, P; Rubio Montero, A J; Rui, R; Ryabinkin, E; Rybicki, A; Sadovsky, S; Šafařík, K; Sahoo, R; Sahu, P K; Saini, J; Sakaguchi, H; Sakai, S; Sakata, D; Salgado, C A; Salzwedel, J; Sambyal, S; Samsonov, V; Sanchez Castro, X; Šándor, L; Sandoval, A; Sano, S; Sano, M; Santo, R; Santoro, R; Sarkamo, J; Scapparone, E; Scarlassara, F; 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Suire, C; Sukhorukov, M; Sultanov, R; Šumbera, M; Susa, T; Szanto de Toledo, A; Szarka, I; Szczepankiewicz, A; Szostak, A; Szymanski, M; Takahashi, J; Tapia Takaki, J D; Tauro, A; Tejeda Muñoz, G; Telesca, A; Terrevoli, C; Thäder, J; Thomas, D; Tieulent, R; Timmins, A R; Tlusty, D; Toia, A; Torii, H; Toscano, L; Truesdale, D; Trzaska, W H; Tsuji, T; Tumkin, A; Turrisi, R; Tveter, T S; Ulery, J; Ullaland, K; Ulrich, J; Uras, A; Urbán, J; Urciuoli, G M; Usai, G L; Vajzer, M; Vala, M; Valencia Palomo, L; Vallero, S; van der Kolk, N; Vande Vyvre, P; van Leeuwen, M; Vannucci, L; Vargas, A; Varma, R; Vasileiou, M; Vasiliev, A; Vechernin, V; Veldhoen, M; Venaruzzo, M; Vercellin, E; Vergara, S; Vernet, R; Verweij, M; Vickovic, L; Viesti, G; Vikhlyantsev, O; Vilakazi, Z; Villalobos Baillie, O; Vinogradov, A; Vinogradov, L; Vinogradov, Y; Virgili, T; Viyogi, Y P; Vodopyanov, A; Voloshin, K; Voloshin, S; Volpe, G; von Haller, B; Vranic, D; Øvrebekk, G; Vrláková, J; Vulpescu, B; Vyushin, A; Wagner, V; Wagner, B; Wan, R; Wang, M; Wang, D; Wang, Y; Wang, Y; Watanabe, K; Weber, M; Wessels, J P; Westerhoff, U; Wiechula, J; Wikne, J; Wilde, M; Wilk, G; Wilk, A; Williams, M C S; Windelband, B; Xaplanteris Karampatsos, L; Yaldo, C G; Yamaguchi, Y; Yang, H; Yang, S; Yasnopolskiy, S; Yi, J; Yin, Z; Yoo, I-K; Yoon, J; Yu, W; Yuan, X; Yushmanov, I; Zach, C; Zampolli, C; Zaporozhets, S; Zarochentsev, A; Závada, P; Zaviyalov, N; Zbroszczyk, H; Zelnicek, P; Zgura, I S; Zhalov, M; Zhang, X; Zhang, H; Zhou, F; Zhou, D; Zhou, Y; Zhu, J; Zhu, J; Zhu, X; Zichichi, A; Zimmermann, A; Zinovjev, G; Zoccarato, Y; Zynovyev, M; Zyzak, M


    We report the first measurement of the net-charge fluctuations in Pb-Pb collisions at sqrt[sNN]=2.76  TeV, measured with the ALICE detector at the CERN Large Hadron Collider. The dynamical fluctuations per unit entropy are observed to decrease when going from peripheral to central collisions. An additional reduction in the amount of fluctuations is seen in comparison to the results from lower energies. We examine the dependence of fluctuations on the pseudorapidity interval, which may account for the dilution of fluctuations during the evolution of the system. We find that the fluctuations at the LHC are smaller compared to the measurements at the BNL Relativistic Heavy Ion Collider, and as such, closer to what has been theoretically predicted for the formation of a quark-gluon plasma.

  11. Interface charge trapping induced flatband voltage shift during plasma-enhanced atomic layer deposition in through silicon via (United States)

    Li, Yunlong; Suhard, Samuel; Van Huylenbroeck, Stefaan; Meersschaut, Johan; Van Besien, Els; Stucchi, Michele; Croes, Kristof; Beyer, Gerald; Beyne, Eric


    A Through Silicon Via (TSV) is a key component for 3D integrated circuit stacking technology, and the diameter of a TSV keeps scaling down to reduce the footprint in silicon. The TSV aspect ratio, defined as the TSV depth/diameter, tends to increase consequently. Starting from the aspect ratio of 10, to improve the TSV sidewall coverage and reduce the process thermal budget, the TSV dielectric liner deposition process has evolved from sub-atmospheric chemical vapour deposition to plasma-enhanced atomic layer deposition (PE-ALD). However, with this change, a strong negative shift in the flatband voltage is observed in the capacitance-voltage characteristic of the vertical metal-oxide-semiconductor (MOS) parasitic capacitor formed between the TSV copper metal and the p-Si substrate. And, no shift is present in planar MOS capacitors manufactured with the same PE-ALD oxide. By comparing the integration process of these two MOS capacitor structures, and by using Elastic Recoil Detection to study the elemental composition of our films, it is found that the origin of the negative flatband voltage shift is the positive charge trapping at the Si/SiO2 interface, due to the positive PE-ALD reactants confined to the narrow cavity of high aspect ratio TSVs. This interface charge trapping effect can be effectively mitigated by high temperature annealing. However, this is limited in the real process due to the high thermal budget. Further investigation on liner oxide process optimization is needed.

  12. Atomic-layer-deposition-assisted ZnO nanoparticles for oxide charge-trap memory thin-film transistors (United States)

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


    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.

  13. Charge inhomogeneities in the colossal magnetoresistant manganites from the local atomic structure

    Energy Technology Data Exchange (ETDEWEB)

    Billinge, S. J. L.; Petkov, V.; Proffen, T.; Kwei, G. H.; Sarrao, J. L.; Shastri, S. D.; Kycia, S.


    The authors have measured atomic pair distribution functions (PDF) of La{sub 1{minus}x}Ca{sub x}MnO{sub 3} using high energy x-ray diffraction. This approach yields accurate PDFs with very high real-space resolution. It also avoids potential pitfalls from the more usual neutron measurements that magnetic scattering is present in the measurement, that the neutron scattering length of manganese is negative leading to partial cancellation of PDF peaks, and that inelasticity effects might distort the resulting PDF. They have used this to address the following questions which do not have a satisfactory answer: (1) What are the amplitudes and natures of the local Jahn-Teller and polaronic distortions in the CMR region. (2) Is the ground-state of the ferromagnetic metallic phase delocalized or polaronic. (3) As one moves away from the ground-state, by raising temperature or decreasing doping, towards the metal insulator transition, how does the state of the material evolve?

  14. Depolarization of the 4{sup 1}D{sub 2} state of a helium atom by charged particles in beam plasma discharge

    Energy Technology Data Exchange (ETDEWEB)

    Kazantsev, S.A.; Luchinkina, V.V.; Mezentsev, A.P.; Mustafaev, A.S.; Rebane, V.N.; Rys, A.G.; Stepanov, Yu.L. [St. Petersburg (Russian Federation)


    Depolarization of the 4{sup 1}D{sub 2}-2{sup 1}P{sub 1} spectra line of He atoms caused by collisions with charged particles in beam plasma discharge is investigated both experimentally and theoretically. A comparison is made between the values of the rate constant for the collisional breakdown of alignment of helium atoms in the 4{sup 1}D{sub 2} state calculated from the theory of collisional relaxation of atomic polarization moments and determined from the experimentally observed broadening of the Hanle signal contour with the increase of the beam discharge current. 23 refs., 6 figs.

  15. Theory of laser-induced ultrafast magneto-optic spin flip and transfer in charged two-magnetic-center molecular ions: Role of bridging atoms (United States)

    Li, Chun; Jin, Wei; Xiang, Hongping; Lefkidis, Georgios; Hübner, Wolfgang


    Laser-induced ultrafast spin manipulations in positively charged two-magnetic-center molecular ions with a small number of bridging atoms are investigated to explore the role of bridging atoms in the spin switching process and spin transferability between the magnetic centers via the Λ process. Taking O and Mg as examples for bridging atoms, fully ab initio calculations demonstrate that spin flip can be readily achieved on subpicosecond time scales at both magnetic centers of the linear structures composed of two nonidentical magnetic atoms with a single bridging atom in between. Although these two nonmagnetic elements possess completely different chemical and electronic natures, both types of bridging atoms contribute to spin density redistribution at the magnetic atoms, especially for the low-lying triplet states that are suitable to act as initial and final states in the Λ-type process of spin flip or transfer. This also provides a rule of thumb that spins in the linear structures can be flipped more easily since symmetric structures exhibit weaker magnetocrystalline anisotropy. The spin transfer process achieved in the structure [Fe-O(Mg)-Co]+ demonstrates that if both bridging atoms are involved to further lower the symmetry of the linear structures, spin transferability between the Fe and Co atoms can be improved.

  16. Highly sensitive protein detection by combination of atomic force microscopy fishing with charge generation and mass spectrometry analysis. (United States)

    Ivanov, Yuri D; Pleshakova, Tatyana; Malsagova, Krystina; Kozlov, Andrey; Kaysheva, Anna; Kopylov, Arthur; Izotov, Alexander; Andreeva, Elena; Kanashenko, Sergey; Usanov, Sergey; Archakov, Alexander


    An approach combining atomic force microscopy (AFM) fishing and mass spectrometry (MS) analysis to detect proteins at ultra-low concentrations is proposed. Fishing out protein molecules onto a highly oriented pyrolytic graphite surface coated with polytetrafluoroethylene film was carried out with and without application of an external electric field. After that they were visualized by AFM and identified by MS. It was found that injection of solution leads to charge generation in the solution, and an electric potential within the measuring cell is induced. It was demonstrated that without an external electric field in the rapid injection input of diluted protein solution the fishing is efficient, as opposed to slow fluid input. The high sensitivity of this method was demonstrated by detection of human serum albumin and human cytochrome b5 in 10(-17) -10(-18) m water solutions. It was shown that an external negative voltage applied to highly oriented pyrolytic graphite hinders the protein fishing. The efficiency of fishing with an external positive voltage was similar to that obtained without applying any voltage. © 2014 FEBS.

  17. Molecular dynamics simulations of the d(CCAACGTTGG)2 decamer in crystal environment: comparison of atom-centered charge, extra-point and polarizable force fields. (United States)

    Baucom, Jason; Transue, Thomas; Fuentes-Cabrera, Miguel; Krahn, Joseph; Darden, Thomas; Sagui, Celeste


    Molecular dynamics simulations of the DNA duplex d(CCAACGTTGG)2 were used to study the relationship between DNA sequence and structure. Three different force fields were used: a traditional description based on atomic point charges, a polarizable force field and an ``extra-point" force field (with additional charges on extra-nuclear sites). It is found that in crystal environment all the force fields reproduce fairly well the sequence-dependent features of the experimental structure. The polarizable force fields, however, outperforms the other two, pointing out to the need of the inclusion of polarization for accurate descriptions of DNA.

  18. Linear Free Energy Relationships for Metal-Ligand Complexation: Bidentate Binding to Negatively-Charged Oxygen Donor Atoms (United States)

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


    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 pKa values), and αO is the Irving-Rossotti slope. The parameter χOO is metal specific and has slightly different values for 5 and 6 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. PMID:21833149

  19. 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:; 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)


    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.

  20. 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


    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.

  1. The effect of various atomic partial charge schemes to elucidate consensus activity-correlating molecular regions: a test case of diverse QSAR models. (United States)

    Kumar, Sivakumar Prasanth; Jha, Prakash C; Jasrai, Yogesh T; Pandya, Himanshu A


    The estimation of atomic partial charges of the small molecules to calculate molecular interaction fields (MIFs) is an important process in field-based quantitative structure-activity relationship (QSAR). Several studies showed the influence of partial charge schemes that drastically affects the prediction accuracy of the QSAR model and focused on the selection of appropriate charge models that provide highest cross-validated correlation coefficient ([Formula: see text] or q(2)) to explain the variation in chemical structures against biological endpoints. This study shift this focus in a direction to understand the molecular regions deemed to explain SAR in various charge models and recognize a consensus picture of activity-correlating molecular regions. We selected eleven diverse dataset and developed MIF-based QSAR models using various charge schemes including Gasteiger-Marsili, Del Re, Merck Molecular Force Field, Hückel, Gasteiger-Hückel, and Pullman. The generalized resultant QSAR models were then compared with Open3DQSAR model to interpret the MIF descriptors decisively. We suggest the regions of activity contribution or optimization can be effectively determined by studying various charge-based models to understand SAR precisely.

  2. 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. (United States)

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


    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.

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

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


    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

  4. Imaging of oxide charges and contact potential difference fluctuations in Atomic Layer Deposited Al2O3 on Si

    NARCIS (Netherlands)

    Sturm, Jacobus Marinus; Zinine, A.; Wormeester, Herbert; Poelsema, Bene; Bankras, R.G.; Holleman, J.; Schmitz, Jurriaan


    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

  5. Charge distribution and Fermi level in bimetallic nanoparticles


    Holmberg, Nico; Laasonen, Kari; Peljo, Pekka Eero


    Upon metal-metal contact, a transfer of electrons will occur between the metals until the Fermi levels in both phases are equal, resulting in a net charge difference across the metal-metal interface. Here, we have examined this contact electrification in bimetallic model systems composed of mixed Au-Ag nanoparticles containing ca. 600 atoms using density functional theory calculations. We present a new model to explain this charge transfer by considering the bimetallic system as a nanocapacit...

  6. Performance evaluation of different diamond-like carbon samples as charge state conversion surfaces for neutral atom imaging detectors in space applications (United States)

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


    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

  7. A Comparative Study of the Second-Order Hydrophobic Moments for Globular Proteins: The Consensus Scale of Hydrophobicity and the CHARMM Partial Atomic Charges

    Directory of Open Access Journals (Sweden)

    Kuei-Jen Lee


    Full Text Available In this paper, the second-order hydrophobic moment for fifteen globular proteins in 150 nonhomologous protein chains was performed in a comparative study involving two sets of hydrophobicity: one selected from the consensus scale and the other derived from the CHARMM partial atomic charges. These proteins were divided into three groups, based on their number of residues (N and the asphericity (δ. Proteins in Group I were spherical and those in Groups II and III were prolate. The size of the proteins is represented by the mean radius of gyration (Rg, which follows the Flory scaling law, Rg ∝ Nv. The mean value of v was 0.35, which is similar to a polymer chain in a poor solvent. The spatial distributions of the second-order moment for each of the proteins, obtained from the two sets of hydrophobicity, were compared using the Pearson correlation coefficient; the results reveal that there is a strong correlation between the two data sets for each protein structure when the CHARMM partial atomic charges, |qi|  ≥ 0.3, assigned for polar atoms, are used. The locations at which these distributions vanish and approach a negative value are at approximately 50% of the percentage of solvent accessibility, indicating that there is a transition point from hydrophobic interior to hydrophilic exterior in the proteins. This may suggest that there is a position for the proteins to determine the residues at exposed sites beyond this range.

  8. Self-supporting CVD diamond charge state conversion surfaces for high resolution imaging of low-energy neutral atoms in space plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Neuland, M.B., E-mail:; Riedo, A.; Scheer, J.A.; Wurz, P.


    Highlights: • We investigate two CVD diamond surfaces for their applicability as charge state conversion surfaces. • We measure angular scattering and ionisation efficiency for hydrogen and oxygen. • Results are compared, amongst others, to the data of the IBEX conversion surface. • The CVD diamond surface has great potential as conversion surface material for future space missions. - Abstract: Two polycrystalline diamond surfaces, manufactured by chemical vapour deposition (CVD) technique, are investigated regarding their applicability as charge state conversion surfaces (CS) for use in a low energy neutral atom imaging instrument in space research. The capability of the surfaces for converting neutral atoms into negative ions via surface ionisation processes was measured for hydrogen and oxygen with particle energies in the range from 100 eV to 1 keV and for angles of incidence between 6° and 15°. We observed surface charging during the surface ionisation processes for one of the CVD samples due to low electrical conductivity of the material. Measurements on the other CVD diamond sample resulted in ionisation efficiencies of ∼2% for H and up to 12% for O. Analysis of the angular scattering revealed very narrow and almost circular scattering distributions. Comparison of the results with the data of the CS of the IBEX-Lo sensor shows that CVD diamond has great potential as CS material for future space missions.

  9. Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH. (United States)

    Wallace, Jason A; Shen, Jana K


    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.

  10. 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:


    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.

  11. On the size and structure of helium snowballs formed around charged atoms and clusters of noble gases. (United States)

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


    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.

  12. 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


    In a first step toward the development of an efficient and accurate protocol to estimate amino acids' pKa's in proteins, we present in this work how to reproduce the pKa's of alcohol and thiol based residues (namely tyrosine, serine, and cysteine) in aqueous solution from the knowledge...... 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......) 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...

  13. Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme. (United States)

    de Lange, Jurgens Hendrik; Cukrowski, Ignacy


    A novel approach for calculating deformation densities is presented, which enables to calculate the deformation density resulting from a change between two chemical states, typically conformers, without the need for radical fragments. The Fragment, Atom, Localized, Delocalized, and Interatomic (FALDI) charge density decomposition scheme is introduced, which is applicable to static electron densities (FALDI-ED), conformational deformation densities (FALDI-DD) as well as orthodox fragment-based deformation densities. The formation of an intramolecular NH⋅⋅⋅N interaction in protonated ethylene diamine is used as a case study where the FALDI-based conformational deformation densities (with atomic or fragment resolution) are compared with an orthodox EDA-based approach. Atomic and fragment deformation densities revealed in real-space details that (i) pointed at the origin of density changes associated with the intramolecular H-bond formation and (ii) fully support the IUPAC H-bond representation. The FALDI scheme is equally applicable to intra- and intermolecular interactions. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  14. 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:; 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)


    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.

  15. 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


    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.

  16. Friction, adhesion and durability and influence of humidity on adhesion and surface charging of skin and various skin creams using atomic force microscopy. (United States)

    Tang, W; Bhushan, B; Ge, S


    Skin cream is commonly used to improve skin health and create a smooth, soft and moist perception by altering the surface roughness, friction, adhesion, elasticity and surface charging of skin surface. In this study, we present the first systematic study on friction, adhesion, durability and influence of humidity on adhesion and surface charging of skin and various skin creams using atomic force microscopy. Skin is subjected to various daily activities with time, and the durability is closely tied to product compositions. Durability of various skin creams was studied by repeated cycling tests. In order to better understand the frictional behaviour, the dynamic viscosities of various skin creams were measured. Skin cream thinly coats the skin surface and can cause drastic changes in the mechanical properties. In addition to mechanical properties, adhesive force is one of the important factors in determining the tactile perception of skin cream and is directly affected by the film thickness. Because the environmental dependence of skin and skin cream is of importance, the influence of humidity on adhesive force, film thickness and Young's modulus mapping were measured using force distance technique. The health and feel of skin are significantly affected by its surface charging, the surface potential of skin and various cream-treated skins was measured using the Kelvin probe method.

  17. Charge fraction of 6.0 MeV/n heavy ions with a carbon foil: Dependence on the foil thickness and projectile atomic number

    CERN Document Server

    Sato, Y; Muramatsu, M; Murakami, T; Yamada, S; Kobayashi, C; Kageyama, Y; Miyoshi, T; Ogawa, H; Nakabushi, H; Fujimoto, T; Miyata, T; Sano, Y


    We measured the charge fraction of 6.0 MeV/n heavy ions (C, Ne, Si, Ar, Fe and Cu) with a carbon foil at the NIRS-HIMAC injector. At this energy they are stripped with a carbon foil before being injected into two synchrotron rings with a maximum energy of 800 MeV/n. In order to find the foil thickness (D sub E) at which an equilibrium charge state distribution occurs, and to study the dependence of the D sub E -values on the projectile atomic number, we measured the exit charge fractions for foil thicknesses of between 10 and 350 mu g/cm sup 2. The results showed that the D sub E -values are 21.5, 62.0, 162, 346, 121, 143 mu g/cm sup 2 for C, Ne, Si, Ar, Fe, Cu, respectively. The fraction of Ar sup 1 sup 8 sup + ions was actually improved to 33% at 320 mu g/cm sup 2 from approx 15% at 100 mu g/cm sup 2. For Fe and Cu ions, the D sub E -values were found to be only 121 and 143 mu g/cm sup 2; there is a large gap between Ar and Fe, which is related to the differences in the ratio of the binding energy of the K-...

  18. Adsorption of carbon monoxide on small aluminum oxide clusters: Role of the local atomic environment and charge state on the oxidation of the CO molecule

    Energy Technology Data Exchange (ETDEWEB)

    Ornelas-Lizcano, J. C.; Guirado-López, R. A., E-mail: [Instituto de Física “Manuel Sandoval Vallarta,” Universidad Autónoma de San Luis Potosí, Alvaro Obregón 64, 78000 San Luis Potosí, México (Mexico)


    We present extensive density functional theory (DFT) calculations dedicated to analyze the adsorption behavior of CO molecules on small Al{sub x}O{sub y}{sup ±} clusters. Following the experimental results of Johnson et al. [J. Phys. Chem. A 112, 4732 (2008)], we consider structures having the bulk composition Al{sub 2}O{sub 3}, as well as smaller Al{sub 2}O{sub 2} and Al{sub 2}O units. Our electron affinity and total energy calculations are consistent with aluminum oxide clusters having two-dimensional rhombus-like structures. In addition, interconversion energy barriers between two- and one-dimensional atomic arrays are of the order of 1 eV, thus clearly defining the preferred isomers. Single CO adsorption on our charged Al{sub x}O{sub y}{sup ±} clusters exhibits, in general, spontaneous oxygen transfer events leading to the production of CO{sub 2} in line with the experimental data. However, CO can also bind to both Al and O atoms of the clusters forming aluminum oxide complexes with a CO{sub 2} subunit. The vibrational spectra of Al{sub x}O{sub y} + CO{sub 2} provides well defined finger prints that may allow the identification of specific isomers. The Al{sub x}O{sub y}{sup +} clusters are more reactive than the anionic species and the final Al{sub 2}O{sup +} + CO reaction can result in the production of atomic Al and carbon dioxide as observed from experiments. We underline the crucial role played by the local atomic environment, charge density distribution, and spin-multiplicity on the oxidation behavior of CO molecules. Finally, we analyze the importance of coadsorption and finite temperature effects by performing DFT Born-Oppenheimer molecular dynamics. Our calculations show that CO oxidation on Al{sub x}O{sub y}{sup +} clusters can be also promoted by the binding of additional CO species at 300 K, revealing the existence of fragmentation processes in line with the ones experimentally inferred.

  19. Multiphysics control of a two-fluid coaxial atomizer supported by electric-charge on the liquid jet (United States)

    Machicoane, Nathanael; Osuna, Rodrigo; Aliseda, Alberto


    We present an experimental setup to investigate multiphysics control strategies on atomization of a laminar fluid stream by a coaxial turbulent jet. Spray control (i.e. driving the droplet size distribution and the spatio-temporal location of the droplets towards a desired objective) has many potential engineering applications, but requires a mechanistic understanding of the processes that control droplet formation and transport (primary and secondary instabilities, turbulent transport, hydrodynamic and electric forces on the droplets, ...). We characterize experimentally the break-up dynamics in a canonical coaxial atomizer, and the spray structure (droplet size, location, and velocity as a function of time) in a series of open loop conditions with harmonic forcing of the gas swirl ratio, liquid injection rate, the electric field strength at the nozzle and along the spray development region. The effect of these actuators are characterized for different gas Reynolds numbers ranging from 104-106. This open-loop characterization of the injector will be used to develop reduced order models for feedback control, as well as to validate assumptions underlying an adjoint-based computational control strategy. This work is part of a large-scale project funded by an ONR MURI to provide fundamental understanding of the mechanisms for feedback control of sprays.

  20. 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. (United States)

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


    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

  1. Prediction of Setschenow constants of N-heteroaromatics in NaCl solutions based on the partial charge on the heterocyclic nitrogen atom. (United States)

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


    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 salting-out effect for N-heteroaromatics compared to the conventional descriptors such as molar volume (VH) and the octanol-water partition coefficient (Kow). The heterocyclic N in N-heteroaromatics may interact with Na(+) ions in NaCl solution for QN 0.

  2. Experimental study of interactions of highly charged ions with atoms at keV energies. Progress report, August 15, 1990--February 15, 1993

    Energy Technology Data Exchange (ETDEWEB)

    Kostroun, V.O.


    This final progress report summarizes the work carried out during the 29 month period from August 15, 1990 to February 15, 1993 under grant DE-FG02-86ER13519. The following experiments were done. We measured the absolute total and one- and two- electron transfer cross sections for Ar{sup q+} (8{le} q {le} 16) on He and H{sub 2} at 2.3 qkeV, the angular distributions of the scattered projectiles in Ar{sup 8+,9+} collisions, with Ar and Kr at 2.3 qkeV, the electron emissions in low energy Ar{sup q+} on Ar collisions, the recoil ion charge state distributions in low energy Ar{sup q+} -Ar collisions, the absolute total and one-and two-electron transfer cross sections for Ar{sup 8+} on Ar at 2.3 qkeV, and the absolute total and one- and two-electron transfer cross sections for Ar{sup 8+} on Ar as a function of energy. We also used energy gain spectroscopy to study Ar{sup q+} on Ar collisions at 40 and 30 qeV, and time of flight spectroscopy to investigate ionization and dissociation of CO and N{sub 2} in collisions with low energy, highly charged argon ions. In addition, we applied the Goldberger and Watson transition theory to derive transition rates and cross sections for atomic radiative and/or non radiative processes, wrote a computer code TRANSIT which can calculate energies, wave functions and radiative and non radiative rates for atoms and ions. The code is highly modular and can easily be modified to calculate higher order processes. Finally, we have done an Ab-Initio molecular orbital electronic energy level calculation for the (ArAr){sup 8+} system as a function internuclear separation.

  3. High resolution printing of charge (United States)

    Rogers, John; Park, Jang-Ung


    Provided are methods of printing a pattern of charge on a substrate surface, such as by electrohydrodynamic (e-jet) printing. The methods relate to providing a nozzle containing a printable fluid, providing a substrate having a substrate surface and generating from the nozzle an ejected printable fluid containing net charge. The ejected printable fluid containing net charge is directed to the substrate surface, wherein the net charge does not substantially degrade and the net charge retained on the substrate surface. Also provided are functional devices made by any of the disclosed methods.

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

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


    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.

  5. Solar Spectroscopy: Atomic Processes (United States)

    Mason, H.; Murdin, P.


    A Greek philosopher called DEMOCRITUS (c. 460-370 BC) first introduced the concept of atoms (which means indivisible). His atoms do not precisely correspond to our atoms of today, which are not indivisible, but made up of a nucleus (protons with positive charge and neutrons which have no charge) and orbiting electrons (with negative charge). Indeed, in the solar atmosphere, the temperature is suc...

  6. Net Locality

    DEFF Research Database (Denmark)

    de Souza e Silva, Adriana Araujo; Gordon, Eric

    Provides an introduction to the new theory of Net Locality and the profound effect on individuals and societies when everything is located or locatable. Describes net locality as an emerging form of location awareness central to all aspects of digital media, from mobile phones, to Google Maps...... of emerging technologies, from GeoCities to GPS, Wi-Fi, Wiki Me, and Google Android....

  7. Net Neutrality

    DEFF Research Database (Denmark)

    Savin, Andrej


    Repealing “net neutrality” in the US will have no bearing on Internet freedom or security there or anywhere else.......Repealing “net neutrality” in the US will have no bearing on Internet freedom or security there or anywhere else....

  8. Effect of hydrogen charging on fracture toughness obtained by small specimen of SUS304L : Study on low temperature materials used in WE-NET 19

    Energy Technology Data Exchange (ETDEWEB)

    Ogata, T.; Saito, M.; Yuri, T. [National Institute for Materials Science (Japan). Materials Information Technology Station; Hirayama, Y. [Mitsubishi Heavy Industries Ltd. (Japan); Eguchi, H. [Ishikawajima-Harima Heavy Industries Co. Ltd. (Japan)


    The ductility of austenitic stainless steels even at cryogenic temperatures and a hydrogen environment make it a widely used material in cryogenic applications. The evaluation of mechanical properties of structural materials including weld metals at low temperatures is important, as fracture toughness of cryogenic materials is required for the design of large scale facilities such as clean energy to transport and store liquid hydrogen. The authors used a new testing procedure of J-evaluation on tensile test (JETT) to evaluate local fracture toughness of top, middle, bottom, and heat-affected zone of welds of SUS304L. The tests revealed that a decrease of 9 parts per million hydrogen-charging occurred in fracture toughness in 5 per cent and 10 per cent delta-ferrite welds, and that toughness decreased by only 4 parts per million hydrogen-charging in 10 per cent welds. The authors concluded that less amount of delta-ferrite weld has less influence of hydrogen embrittlement and a critical amount of hydrogen-charging. 7 refs., 1 tab., 5 figs.

  9. Molecular geometry, vibrational spectra, atomic charges, frontier molecular orbital and Fukui function analysis of antiviral drug zidovudine (United States)

    Ramkumaar, G. R.; Srinivasan, S.; Bhoopathy, T. J.; Gunasekaran, S.


    The solid phase FT-IR and FT-Raman spectra of zidovudine (AZT) were recorded in the regions 4000-400 and 3500-100 cm-1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of zidovudine were obtained by the Restricted Hartree-Fock (RHF) density functional theory (DFT) with complete relaxation in the potential energy surface using 6-31G(d,p) basis set. The harmonic vibrational frequencies for zidovudine were calculated and the scaled values have been compared with experimental values of FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The harmonic vibrational wave numbers and intensities of vibrational bands of zidovudine with its cation and anion were calculated and compared with the neutral AZT. The DFT calculated HOMO and LUMO energies shows that charge transfer occurs within the molecule. The electron density-based local reactivity descriptors such as Fukui functions were calculated to explain the chemical selectivity or reactivity site in AZT.

  10. Atomic Data for Neutron-capture Elements I. Photoionization and Recombination Properties of Low-charge Selenium Ions (United States)

    Sterling, N. C.; Witthoeft, Michael


    We present multi-configuration Breit-Pauli AUTOSTRUCTURE calculations of distorted-wave photoionization (PI) cross sections. and total and partial final-state resolved radiative recombination (RR) and dielectronic recombination (DR) rate coefficients for the first six ions of the trans-iron element Se. These calculations were motivated by the recent detection of Se emission lines in a large number of planetary nebulae. Se is a potentially useful tracer of neutron-capture nucleosynthesis. but accurate determinations of its abundance in photoionized nebulae have been hindered by the lack of atomic data governing its ionization balance. Our calculations were carried out in intermediate coupling with semi re1ativistic radial wavefunctions. PI and recombination data were determined for levels within the ground configuration of each ion, and experimental PI cross-section measurements were used to benchmark our results. For DR, we allowed (Delta)n = 0 core excitations, which are important at photoionized plasma temperatures. We find that DR is the dominant recombination process for each of these Se ions at temperatures representative of photoionized nebulae (approx.10(exp 4) K). In order to estimate the uncertainties of these data, we compared results from three different configuration-interaction expansions for each ion, and also tested the sensitivity of the results to the radial scaling factors in the structure calculations. We find that the internal uncertainties are typically 30-50% for the direct PI cross sections and approx.10% for the computed RR rate coefficients, while those for low-temperature DR can be considerably larger (from 15-30% up to two orders of magnitude) due to the unknown energies of near-threshold autoionization resonances. These data are available at the CDS, and fitting coefficients to the total RR and DR rate coefficients are presented. The results are suitable for incorporation into photoionization codes used to numerically simulate

  11. Retinoschisin (RS1) Interacts with Negatively Charged Lipid Bilayers in the presence of Ca2+: An Atomic Force Microscopy Study (United States)

    Kotova, Svetlana; Vijayasarathy, Camasamudram; Dimitriadis, Emilios K.; Ikonomou, Laertis; Jaffe, Howard; Sieving, Paul A.


    Retinoschisin (RS1) is a retina-specific secreted protein encoding a conserved discoidin domain sequence. As an adhesion molecule, RS1 preserves the retinal cell architecture and promotes visual signal transduction. In young males, loss-of-function mutations in the X- linked retinoschisis gene (RS1) cause X-linked retinoschisis, a form of progressive blindness. Neither the structure of RS1 nor the nature of its anchoring and organization on the plasma membranes is fully understood. The discoidin C2 domains of coagulation factors V and VIII are known to interact with extracellular phosphatidylserine (PS). In this study we have used atomic force microscopy (AFM) to study the interactions of murine retinoschisin (Rs1) with supported anionic lipid bilayers in the presence of Ca2+. The bilayers consisting of a single lipid, PS, and mixtures of lipids with or without PS were used. Consistent with previous X-ray diffraction studies, AFM imaging showed two distinct domains in pure PS bilayers when Ca2+ was present. Upon Rs1 adsorption, these PS and PS-containing mixed bilayers underwent fast and extensive reorganization. Protein localization was ascertained by immunolabeling. AFM imaging showed the Rs1 antibody bound exclusively to the calcium-rich ordered phase of the bilayers pointing to the sequestration of Rs1 within those domains. This was further supported by the increased mechanical strength of these domains after Rs1 binding. Besides, changes in bilayer thickness suggested that Rs1 was partially embedded into the bilayer. These findings support a model whereby the Rs1 protein binds to PS in the retinal cell plasma membranes in a calcium-dependent manner. PMID:20677810

  12. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-methyluracil (thymine) (United States)

    Singh, J. S.


    FT-IR (400-4000 cm-1) and Raman spectra (200-4000 cm-1) of uracil and 5-methyluracil (thymine) have been recorded and analyzed. The optimized molecular geometries, atomic polar tensor (APT) charges and vibrational characteristics have been studied theoretically using restricted Hartree-Fock (RHF) and density functional theory (DFT) methods. Using the Becke's exchange in conjunction with Lee-Yang-Parr's correlation functional and Becke's three-parameter hybrid method (B3LYP), the ab initio and DFT calculations were carried out to study the optimized molecular fundamental vibrational frequencies for uracil and 5-methyluracil (thymine) by employing Gaussian-03 program. The fundamental vibrational frequencies along with their corresponding intensities in IR and Raman activities and depolarization ratios of the Raman lines have also been calculated using the RHF and DFT methods employing different basis sets. In quantum chemical calculations, most of the B3LYP/6-311++G∗∗ vibrational frequencies are in excellent agreement with the available experimental assignments and helped to propose in the reassignments of some missing frequencies in experimental study. Assuming under the Cs point group for both molecules, the distribution of normal mode of vibrations between the two species as planar (a‧) and non-planar (a″) for all 39 normal vibrational modes of 5-methyluracil are given by 26a‧ + 13a″, of which 30 modes (21a‧ + 9a″) correspond to the uracil moiety and 9 modes (5a‧ + 4a″) to the CH3 group. Consistent assignments have been made for the internal modes of CH3 group, especially for the anti-symmetric CH3 stretching and bending modes. A possible explanation could be the planarity of pyrimidine ring and non-planarity at carbon site of methyl group which might cause the splitting of frequencies including three components due to the substitution of CH3 group at the site of C5 atom on pyrimidine ring of uracil. The three non-equivalent CH bonds of CH3

  13. Using the atomic pair distribution function (PDF) to probe the local structural aspects of charge-density-wave (CDW) state in complex materials. (United States)

    Kim, Hyunjeong; Bozin, Emil; Malliakas, Christos; Kanatzidis, Mercouri; Billinge, Simon; Dabrowski, Bogdan; Gutmann, Matthias


    The atomic pair distribution function (PDF) analysis [1], based on total scattering approach, is used to study the CDW state, one of the fundamental broken-symmetry ground-states of metals, commonly found in complex materials. Incommensurate CDW (IC-CDW) found in 2-D tellurium square-net in CeTe3 is a simple single-q CDW driven by Fermi-surface nesting. Our recent PDF study on local distortions in CeTe3 suggests that the IC-CDW in CeTe3 at 300K consists of commensurate CDW domains separated by discommensurations, rather than being a uniform incommensurate CDW as seen crystallographically [2]. Recent PDF results of a study of the local Peierls distortions in isostructural compounds SmTe3 and HoTe3 will be presented. The PDF analysis has also been extended to probe the CDW state in K doped BaBiO3, and a report on the current state of this study will be provided. [1] T. Egami & S. J. L. Billinge, Underneath the Bragg Peaks: Structural Analysis of Complex Materials, Pergamon Press Elsevier, Oxford, England, 2003 [2] H. J. Kim et al., Phys. Rev. Lett. 96, 226401 (2006)

  14. IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-aminouracil (United States)

    Singh, J. S.


    Infrared (IR) and Raman spectra of uracil and 5-aminouracil have been recorded and analyzed between the region 200-4000 cm-1. The optimized molecular geometries, atomic polar tensor (APT) charges and vibrational characteristics have been studied theoretically using restricted Hartree-Fock (RHF) and density functional theory (DFT) methods. Using the Becke’s exchange in conjunction with Lee-Yang-Parr’s correlation functional and Becke’s three-parameter hybrid method (B3LYP), the ab initio and DFT calculations were carried out to study the optimized molecular fundamental vibrational frequencies for uracil and 5-aminouracil by employing Gaussian-03 program. The fundamental vibrational frequencies along with their corresponding intensities in IR and Raman activities and depolarization ratios of the Raman lines have also been calculated using the RHF and DFT methods employing different basis sets. In quantum chemical calculations, the most of B3LYP/6-311++G** vibrational frequencies are in the excellent agreement with available experimental assignments and helped in the reassignments of some fundamental vibrational modes. On the basis of calculated results, the assignments of some missing frequencies in the experimental study are proposed. Assuming under the Cs point group for both molecules, the distribution of normal mode of vibrations between the two species as planar (a‧) and non-planar (a″) are given by 25a‧ + 11a″, of which 30 modes (21a‧ + 9a″) correspond to the uracil moiety and 6 modes (4a‧ + 2a″) to the NH2 group. Kekule ring stretching mode is found to be comparatively higher frequency magnitude than the mode of uracil due to the involvement of hydrogen bonding of amino group. But, the ring breathing is found to be lower frequency magnitude compared to those for uracil which could be due to mass effect of the NH2 group in place of the hydrogen atom. All other bands have also been assigned different fundamentals/overtones/combinations.

  15. Analyses of Non-bonding Length, Partial Atomics Charge and Electrostatic Energy from Molecular Dynamics Simulation of Phospholipase A2 – Substrate

    Directory of Open Access Journals (Sweden)

    Nirwan Syarif


    Full Text Available This paper reports molecular dynamics simulation of phospholipase A2 (PLA2– substrate that has been done. Non-bonding length, partial atomic charge and electrostatic energy were used to evaluation the interaction between PLA2 and substrate. The research was subjected for three types of PLA2 of different sources, i.e, homo sapien, bovinus and porcinus, by using computer files of their molecular structures. The files with code 3elo, 1bp2, dan 1y6o were downloaded from protein data bank. Substrate structure can be found in 1y60 and was separated from its enzyme structure and docked into two other PLA2 structures for simulation purpose. Molecular dynamics simulations were done for 30000 steps with constant in number of molecules, volume and temperature (NVT. The results showed the existing of flip-flop mechanism as basic feature of PLA2 – substrate reactions. Interaction length analysis results indicated the presence of water molecules on the structures of 1bp2 and 3elo at the time of the simulation was completed. The existence of aspagine at the reaction site confirmed the theory that this amino acid is responsible for the survival of the reaction. the electrostatic energy increased substantially in the interaction after homo sapien PLA2 (3elo and Bovinus (1bp2 with the substrate. Inverse effect took place in the PLA porcinus (1y6o.

  16. Cubic-phase zirconia nano-island growth using atomic layer deposition and application in low-power charge-trapping nonvolatile-memory devices (United States)

    El-Atab, Nazek; Gamze Ulusoy, Turkan; Ghobadi, Amir; Suh, Junkyo; Islam, Raisul; Okyay, Ali K.; Saraswat, Krishna; Nayfeh, Ammar


    The manipulation of matter at the nanoscale enables the generation of properties in a material that would otherwise be challenging or impossible to realize in the bulk state. Here, we demonstrate growth of zirconia nano-islands using atomic layer deposition on different substrate terminations. Transmission electron microscopy and Raman measurements indicate that the nano-islands consist of nano-crystallites of the cubic-crystalline phase, which results in a higher dielectric constant (κ ∼ 35) than the amorphous phase case (κ ∼ 20). X-ray photoelectron spectroscopy measurements show that a deep quantum well is formed in the Al2O3/ZrO2/Al2O3 system, which is substantially different to that in the bulk state of zirconia and is more favorable for memory application. Finally, a memory device with a ZrO2 nano-island charge-trapping layer is fabricated, and a wide memory window of 4.5 V is obtained at a low programming voltage of 5 V due to the large dielectric constant of the islands in addition to excellent endurance and retention characteristics.

  17. RESTful NET

    CERN Document Server

    Flanders, Jon


    RESTful .NET is the first book that teaches Windows developers to build RESTful web services using the latest Microsoft tools. Written by Windows Communication Foundation (WFC) expert Jon Flanders, this hands-on tutorial demonstrates how you can use WCF and other components of the .NET 3.5 Framework to build, deploy and use REST-based web services in a variety of application scenarios. RESTful architecture offers a simpler approach to building web services than SOAP, SOA, and the cumbersome WS- stack. And WCF has proven to be a flexible technology for building distributed systems not necessa

  18. Petri Nets

    Indian Academy of Sciences (India)

    Associate Professor of. Computer Science and. Automation at the Indian. Institute of Science,. Bangalore. His research interests are broadly in the areas of stochastic modeling and scheduling methodologies for future factories; and object oriented modeling. GENERAL I ARTICLE. Petri Nets. 1. Overview and Foundations.

  19. Petri Nets

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 4; Issue 8. Petri Nets - Overview and Foundations. Y Narahari. General Article Volume 4 Issue 8 August 1999 pp ... Author Affiliations. Y Narahari1. Department ot Computer Science and Automation, Indian Institute of Science, Bangalore 560 012, India.

  20. Charge-state distribution of Li ions from the β decay of laser-trapped He6 atoms

    Energy Technology Data Exchange (ETDEWEB)

    Hong, R.; Leredde, A.; Bagdasarova, Y.; Fléchard, X.; García, A.; Knecht, A.; Müller, P.; Naviliat-Cuncic, O.; Pedersen, J.; Smith, E.; Sternberg, M.; Storm, D.  W.; Swanson, H.  E.; Wauters, F.; Zumwalt, D.


    The accurate determination of atomic final states following nuclear beta decay plays an important role in several experiments. In particular, the charge state distributions of ions following nuclear beta decay are important for determinations of the beta-nu angular correlation with improved precision. Beyond the hydrogenic cases, the decay of neutral He-6 presents the simplest case. Our measurement aims at providing benchmarks to test theoretical calculations. The kinematics of Lin+ ions produced following the beta decay of He-6 within an electric field were measured using He-6 atoms in the metastable (ls2s,S-3(1)) and (ls2p,P-3(2)) states confined by a magneto-optical trap. The electron shakeoff probabilities were deduced, including their dependence on ion energy. We find significant discrepancies on the fractions of Li ions in the different charge states with respect to a recent calculation.

  1. Atomicity in Electronic Commerce, (United States)


    Atomicity in Electronic Commerce J. D. Tygar January 1996 CMU-CS-96-112 School of Computer Science Carnegie Mellon University Pittsburgh, PA 15213...other research sponsor. Keywords: electronic commerce , atomicity, NetBill, IBIP, cryptography, transaction pro- cessing, ACID, franking, electronic ...goods over networks. Electronic commerce has inspired a large variety of work. Unfortunately, much of that work ignores traditional transaction

  2. Multicharged optical vortices induced in a dissipative atomic vapor system

    CERN Document Server

    Zhang, Yiqi; Wu, Zhenkun; Yuan, Chenzhi; Wang, Ruimin; Lu, Keqing; Zhang, Yanpeng


    We investigate numerically the dynamics of optical vortex beams carrying different topological charges, launched in a dissipative three level ladder type nonlinear atomic vapor. We impose the electromagnetically induced transparency (EIT) condition on the medium. Linear, cubic, and quintic susceptibilities, considered simultaneously with the dressing effect, are included in the analysis. Generally, the beams slowly expand during propagation and new vortices are induced, commonly appearing in oppositely charged pairs. We demonstrate that not only the form and the topological charge of the incident beam, but also its growing size in the medium greatly affect the formation and evolution of vortices. We formulate common rules for finding the number of induced vortices and the corresponding rotation directions, stemming from the initial conditions of various incident beams, as well as from the dynamical aspects of their propagation. The net topological charge of the vortex is conserved during propagation, as it sh...

  3. Inner-shell spectroscopy and exchange interaction of Rydberg electrons bound by singly and doubly charged Kr and Xe atoms in small clusters

    Energy Technology Data Exchange (ETDEWEB)

    Nagasaka, Masanari; Hatsui, Takaki; Setoyama, Hiroyuki; Ruehl, Eckart [Institute for Molecular Science, Myodaiji, Okazaki 444-8585 (Japan); Kosugi, Nobuhiro, E-mail: [Institute for Molecular Science, Myodaiji, Okazaki 444-8585 (Japan)


    Surface-site resolved Kr 3d{sub 5/2}{sup -1}5p and 3d{sub 5/2}{sup -1}6p and Xe 4d{sub 5/2}{sup -1}6p and 4d{sub 5/2}{sup -1}7p Rydberg excited states in small van der Waals Kr and Xe clusters with a mean size of = 15 are investigated by X-ray absorption spectroscopy. Furthermore, surface-site resolved Kr 4s{sup -2}5p, 4s{sup -2}6p, and 4s{sup -1}4p{sup -1}5p shakeup-like Rydberg states in small Kr clusters are investigated by resonant Auger electron spectroscopy. The exchange interaction of the Rydberg electron with the surrounding atoms and the induced polarization of the surrounding atoms in the singly and doubly ionized atoms are deduced from the experimental spectra to analyze different surface-site contributions in small clusters, assuming that the corner, edge, face, and bulk sites have 3, 5-6, 8, and 12 nearest neighbor atoms. These energies are almost proportional to the number of the nearest neighbor atoms. The present analysis indicates that small Kr and Xe clusters with = 15 have an average or mixture structure between the fcc-like cubic and icosahedron-like spherical structures.

  4. Casimir-Polder forces on atoms in the presence of magnetoelectronic bodies

    Energy Technology Data Exchange (ETDEWEB)

    Buhmann, S.Y.


    In this work, the CP force between a single neutral atom or molecule and neutral magnetoelectric bodies is studied. The focus lies on the pure vacuum CP force, i.e., the electromagnetic field is in general understood to be in its ground state. Furthermore, we assume that the atom-body separation is sufficiently large to ensure that the atom is adequately characterised as an electric dipole, while the body can be described by its macroscopic magnetoelectric properties; and that repulsive exchange forces due to the overlap between the electronic wave functions of the atom and the bodies can be neglected. Interactions due to non-vanishing net charges, permanent electric dipole moments, magnetisability, quadrupole (or higher multipole) polarisabilities of the atom and those resulting from non-local or anisotropic magnetoelectric properties of the bodies are ignored. (orig.)

  5. 47 CFR 32.4341 - Net deferred tax liability adjustments. (United States)


    ... income tax charges and credits pertaining to Account 32.4361, Deferred tax regulatory adjustments—net. (b... carryforward net operating losses and carryforward investment tax credits expected to reduce future taxes... carryforward net operating losses and carryforward investment tax credits previously recorded in this account...

  6. D/sup -/ production by multiple charge-transfer collisions of low-energy D ions and atoms in cesium vapor

    Energy Technology Data Exchange (ETDEWEB)

    Hooper, E.B. Jr.; Willmann, P.A.; Schlachter, A.S.


    The production of D/sup -/ by multiple charge-transfer collisions of a D/sup +/ beam in a cesium-vapor target is considered for D/sup +/ energies above 300 eV. The cross sections relevant to D/sup -/ formation are obtained by a least-squares fit of three-charge-state differential equations to experimental yield curves. Implications for production of intense negative-ion beams are discussed, and speculations are made about extrapolation to lower engeries.

  7. Structural and charge inhomogeneity in supported Pt clusters (United States)

    Vila, F. D.; Rehr, J. J.; Frenkel, A. I.


    Nanoparticle materials are ubiquitous in heterogeneous catalytic processes and there is broad interest in their physical and chemical properties. However, global probes such as XAS and XPS reveal their ensemble properties, missing details of their internal architecture. We have previously shown that a combination of theoretical and experimental techniques is needed to understand the intra-particle heterogeneity of these systems. Recent studies of CO- and H-covered Pt clusters on C and SiO2 exhibit a variety of spectral and structural trends as a function of temperature. Here we present DFT simulations showing opposite shifts in XES and XAS, as well as bond contraction with increasing temperature both arise from local electronic and structural changes upon desorption. For example, upon single CO adsorption, the Pt-Pt bonds formed by coordinated Pt atoms are locally expanded by 5%, with little change in the rest of the particle. Coordination also has a large effect on the net charge of the Pt atoms, with a net loss of charge upon adsorption. Finally, we show how high coverage inverts the charge distribution in the clusters. Supported by DOE grant DE-FG02-03ER15476, with computer support from DOE-NERSC.

  8. HPAM: Hirshfeld partitioned atomic multipoles (United States)

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


    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: 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

  9. 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


    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.

  10. Modern atomic physics

    CERN Document Server

    Natarajan, Vasant


    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...

  11. Charged slurry droplet research (United States)

    Kelly, A. J.


    Rayleigh Bursting, wherein critically charged droplets explosively expel a number of micron sized sibling droplets, enhances atomization and combustion of all liquid fuels. Droplet surface charge is retained during evaporation, permitting multiple Rayleigh Bursts to occur. Moreover, the charge is available for the deagglomeration of residual particulate flocs from slurry droplet evaporation. To fill gaps in our knowledge of these processes, an experimental program involving the use of a charged droplet levitator and a Quadrupole Mass Spectrometer, High Speed Electrometer (QMS/HSE) has been undertaken to observe the disruption and to measure quantitatively the debris. A charged droplet levitator based on a new video frame grabber technology to image transient events, is described. Sibling droplet size is ten microns or less and is close to, if not coincident with, the predicted phase transition in droplet charging level. The research effort has focused on the exploration of this transition and its implications.

  12. The surface charge of trypanosomatids

    Directory of Open Access Journals (Sweden)



    Full Text Available The surface charge of trypanosomatids was evaluated by means of the binding of cationic particles, as visualized by electron microscopy and by direct measurements of the electrophoretic mobility of cells. The results obtained indicate that most of the trypanosomatids exhibit a negatively charged surface whose value is species specific and varies according to the developmental stages. Sialic acids associated with glycoproteins, glycolipids and phosphate groups are the major components responsible for the net negative surface charge of the trypanosomatids.

  13. NA-NET numerical analysis net

    Energy Technology Data Exchange (ETDEWEB)

    Dongarra, J. [Tennessee Univ., Knoxville, TN (United States). Dept. of Computer Science]|[Oak Ridge National Lab., TN (United States); Rosener, B. [Tennessee Univ., Knoxville, TN (United States). Dept. of Computer Science


    This report describes a facility called NA-NET created to allow numerical analysts (na) an easy method of communicating with one another. The main advantage of the NA-NET is uniformity of addressing. All mail is addressed to the Internet host ```` at Oak Ridge National Laboratory. Hence, members of the NA-NET do not need to remember complicated addresses or even where a member is currently located. As long as moving members change their e-mail address in the NA-NET everything works smoothly. The NA-NET system is currently located at Oak Ridge National Laboratory. It is running on the same machine that serves netlib. Netlib is a separate facility that distributes mathematical software via electronic mail. For more information on netlib consult, or send the one-line message ``send index`` to netlib{at} The following report describes the current NA-NET system from both a user`s perspective and from an implementation perspective. Currently, there are over 2100 members in the NA-NET. An average of 110 mail messages pass through this facility daily.

  14. NA-NET numerical analysis net

    Energy Technology Data Exchange (ETDEWEB)

    Dongarra, J. (Tennessee Univ., Knoxville, TN (United States). Dept. of Computer Science Oak Ridge National Lab., TN (United States)); Rosener, B. (Tennessee Univ., Knoxville, TN (United States). Dept. of Computer Science)


    This report describes a facility called NA-NET created to allow numerical analysts (na) an easy method of communicating with one another. The main advantage of the NA-NET is uniformity of addressing. All mail is addressed to the Internet host'' at Oak Ridge National Laboratory. Hence, members of the NA-NET do not need to remember complicated addresses or even where a member is currently located. As long as moving members change their e-mail address in the NA-NET everything works smoothly. The NA-NET system is currently located at Oak Ridge National Laboratory. It is running on the same machine that serves netlib. Netlib is a separate facility that distributes mathematical software via electronic mail. For more information on netlib consult, or send the one-line message send index'' to netlib{at} The following report describes the current NA-NET system from both a user's perspective and from an implementation perspective. Currently, there are over 2100 members in the NA-NET. An average of 110 mail messages pass through this facility daily.

  15. FT-IR and Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometries and atomic charges of uracil and 5-halogenated uracils (5-X-uracils; X = F, Cl, Br, I) (United States)

    Singh, J. S.


    Raman (200-4000 cm-1) and FT-IR (400-4000 cm-1) spectra of uracil and 5-halogenated uracils (5-X-uracils; X = F, Cl, Br, I) have been recorded and analyzed in the range 200-4000 cm-1. The optimized molecular geometries, atomic polar tensor (APT) charges and vibrational characteristics have been studied theoretically using restricted Hartree-Fock (RHF) and density functional theory (DFT) methods. Ab initio and DFT calculations [using Becke's exchange in conjunction with Lee-Yang-Parr's correlation functional and Becke's three-parameter hybrid method (B3LYP)] were carried out to study the optimized molecular fundamental vibrational frequencies for uracil and 5-halogenated uracils by employing Gaussian-03 program. Gauss View software was used to make the vibrational analysis. Raman and IR spectra have been computed theoretically for the uracil and 5-halogenated molecules. The fundamental vibrational frequencies along with their corresponding intensities in IR and Raman activities and depolarization ratios of the Raman lines have also been calculated using the RHF and DFT methods employing different basis sets. Quantum chemical calculations helped in the reassignments of some fundamental vibrational modes. Most of the B3LYP/6-311++G∗∗ vibrational frequencies are in excellent agreement with available experimental assignments. The ring breathing and kekule stretching modes are found to lower magnitudes compared to those for uracil which could be due to mass effect of halogen atom in place of the hydrogen atom. The C-X (X = F, Cl, Br, I) stretching frequency is distinctly separated from the CH/NH ring stretching frequencies on the pyrimidine ring. All other bands have also been assigned different fundamentals/overtones/combinations.

  16. Net Ecosystem Carbon Flux (United States)

    U.S. Geological Survey, Department of the Interior — Net Ecosystem Carbon Flux is defined as the year-over-year change in Total Ecosystem Carbon Stock, or the net rate of carbon exchange between an ecosystem and the...

  17. Use of a Spreadsheet to Calculate the Net Charge of Peptides and Proteins as a Function of pH: An Alternative to Using "Canned" Programs to Estimate the Isoelectric Point of These Important Biomolecules (United States)

    Sims, Paul A.


    An approach is presented that utilizes a spreadsheet to allow students to explore different means of calculating and visualizing how the charge on peptides and proteins varies as a function of pH. In particular, the concept of isoelectric point is developed to allow students to compare the results of their spreadsheet calculations with those of…

  18. Professional Enterprise NET

    CERN Document Server

    Arking, Jon


    Comprehensive coverage to help experienced .NET developers create flexible, extensible enterprise application code If you're an experienced Microsoft .NET developer, you'll find in this book a road map to the latest enterprise development methodologies. It covers the tools you will use in addition to Visual Studio, including Spring.NET and nUnit, and applies to development with ASP.NET, C#, VB, Office (VBA), and database. You will find comprehensive coverage of the tools and practices that professional .NET developers need to master in order to build enterprise more flexible, testable, and ext

  19. 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. (United States)

    Karakas, Esra; Taveneau, Cyntia; Bressanelli, Stéphane; Marchi, Massimo; Robert, Bruno; Abel, Stéphane


    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.

  20. Nuclear effects in atomic transitions

    CERN Document Server

    Pálffy, Adriana


    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 that can be identified in atomic structure data. An introduction to the theory of isotope shifts and hyperfine splitting of atomic spectra is given, together with an overview of the typical experimental techniques used in high-precision atomic spectroscopy. More exotic effects at the borderline between atomic and nuclear physics, such as parity violation in atomic transitions due to the weak interaction, or nuclear polarization and nuclear excitation by electron capture, are also addressed.

  1. WaveNet (United States)


    Coastal Inlets Research Program WaveNet WaveNet is a web-based, Graphical-User-Interface ( GUI ) data management tool developed for Corps coastal...generates tabular and graphical information for project planning and design documents. The WaveNet is a web-based GUI designed to provide users with from different sources, and employs a combination of Fortran, Python and Matlab codes to process and analyze data for USACE applications

  2. Novel parallel plate condenser for single particle electrostatic force measurements in atomic force microscope

    KAUST Repository

    Kwek, Jin Wang


    A combination of small parallel plate condenser with Indium Tin Oxide (ITO) glass slides as electrodes and an atomic force microscope (AFM) is used to characterize the electrostatic behavior of single glass bead microparticles (105-150 μm) glued to the AFM cantilever. This novel setup allows measurements of the electrostatic forces acting on a particle in an applied electrical field to be performed in ambient air conditions. By varying the position of the microparticle between the electrodes and the strength of the applied electric field, the relative contributions of the particle net charge, induced and image charges were investigated. When the microparticle is positioned in the middle of the electrodes, the force acting on the microparticle was linear with the applied electric field and proportional to the microparticle net charge. At distances close to the bottom electrode, the force follows a parabolic relationship with the applied electric field reflecting the contributions of induced and image charges. The method can be used for the rapid evaluation of the charging and polarizability properties of the microparticle as well as an alternative to the conventional Faraday\\'s pail technique. © 2011 Elsevier B.V.

  3. Charging dynamics of dopants in helium nanoplasmas

    DEFF Research Database (Denmark)

    Heidenreich, Andreas; Grüner, Barbara; Schomas, Dominik


    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...

  4. Study of elementary transfer mechanisms during a collision between a swift multi-charged heavy ion and a neutral atom; Etude des mecanismes elementaires de transfert d`energie au cours d`une collision entre un ion lourd rapide multi-charge et un atome neutre

    Energy Technology Data Exchange (ETDEWEB)

    Jardin, P. [Caen Univ., 14 (France)


    This work is dedicated to the study of the energy transfer mechanisms which occur during a collision between a swift multicharged heavy ion and a neutral atom. The elementary energy energy transfer mechanisms (scattering, excitation, ionization, capture) and their consequences on the target velocity after the collision (recoil velocity) are recalled in the first chapter. In the case of small projectile diffusion angles, we show that the recoil velocity component, transverse to the incident projectile direction, results principally from the diffusion mechanism, while the longitudinal component is due essentially to the mass transfer and the inelastic energy transfer mechanisms. Since the target recoil velocities are very small, we have built an experimental set-up which reduces the impreciseness on their measurement due to the target thermal spread using, as targets, cooled atoms of a supersonic jet (temperature < 1 K). The association of time of flight and localisation techniques allows us, for each ionised target atom, to determine the three recoil velocity components with a very good accuracy (a few tens of meters per second). In chapter three, we describe the data analysis method. And then we present in the last chapter the results we have obtained for the collision systems Xe{sup 44+}(6.7 MeV/A) + Ar => Xe{sup 44} + Ar{sup q+}+qe{sup -} (q ranging from 1 to 7); Xe{sup 44+} (6.7 MeV/A) + He => Xe{sup 44+} He{sup 1+,2+}+1e{sup -},2e{sup -}. We show that it is possible to interpret the recoil velocity in terms of kinetic energy transferred to the target and to the electrons ejected from the target. (author) 44 refs.

  5. Coloured Petri Nets

    DEFF Research Database (Denmark)

    Jensen, Kurt


    This paper describes how Coloured Petri Nets (CP-nets) have been developed — from being a promising theoretical model to being a full-fledged language for the design, specification, simulation, validation and implementation of large software systems (and other systems in which human beings and...... use of CP-nets — because it means that the function representation and the translations (which are a bit mathematically complex) no longer are parts of the basic definition of CP-nets. Instead they are parts of the invariant method (which anyway demands considerable mathematical skills...

  6. Game Coloured Petri Nets

    DEFF Research Database (Denmark)

    Westergaard, Michael


    This paper introduces the notion of game coloured Petri nets. This allows the modeler to explicitly model what parts of the model comprise the modeled system and what parts are the environment of the modeled system. We give the formal definition of game coloured Petri nets, a means of reachability...... analysis of this net class, and an application of game coloured Petri nets to automatically generate easy-to-understand visualizations of the model by exploiting the knowledge that some parts of the model are not interesting from a visualization perspective (i.e. they are part of the environment...

  7. Programming NET Web Services

    CERN Document Server

    Ferrara, Alex


    Web services are poised to become a key technology for a wide range of Internet-enabled applications, spanning everything from straight B2B systems to mobile devices and proprietary in-house software. While there are several tools and platforms that can be used for building web services, developers are finding a powerful tool in Microsoft's .NET Framework and Visual Studio .NET. Designed from scratch to support the development of web services, the .NET Framework simplifies the process--programmers find that tasks that took an hour using the SOAP Toolkit take just minutes. Programming .NET

  8. Annotating Coloured Petri Nets

    DEFF Research Database (Denmark)

    Lindstrøm, Bo; Wells, Lisa Marie


    -net. An example of such auxiliary information is a counter which is associated with a token to be able to do performance analysis. Modifying colour sets and arc inscriptions in a CP-net to support a specific use may lead to creation of several slightly different CP-nets – only to support the different uses...... a method which makes it possible to associate auxiliary information, called annotations, with tokens without modifying the colour sets of the CP-net. Annotations are pieces of information that are not essential for determining the behaviour of the system being modelled, but are rather added to support...

  9. Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

    Energy Technology Data Exchange (ETDEWEB)

    Odlyzko, Michael L.; Mkhoyan, K. Andre, E-mail: [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States); Himmetoglu, Burak [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 and Materials Department, University of California, Santa Barbara, California 93106 (United States); Cococcioni, Matteo [Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 and Theory and Simulations of Materials, National Centre for Computational Design and Discovery of Novel Materials, École polytechnique fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland)


    Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Examination of these image simulations alongside calculations of the propagation of the focused electron probe reveal that the evolution of the probe intensity with thickness exhibits significant sensitivity to interatomic charge transfer, accounting for observed thickness-dependent bonding sensitivity of contrast in all ADF-STEM imaging conditions. Because changes in image contrast relative to conventional neutral atom simulations scale directly with the net interatomic charge transfer, the strongest effects are seen in crystals with highly polar bonding, while no effects are seen for nonpolar bonding. Although the bonding dependence of ADF-STEM image contrast varies with detector geometry, imaging parameters, and material temperature, these simulations predict the bonding effects to be experimentally measureable.

  10. Experimental and theoretical charge density distribution of the colossal magnetoresistive transition metal sulfide FeCr2S4 (United States)

    Lo Presti, Leonardo; Destro, Riccardo


    The total charge density distribution ρ(r ) of the colossal magnetoresistive transition metal sulfide FeCr2S4 was evaluated through a multipole formalism from a set of structure factors obtained both experimentally, by means of single crystal high-quality x-ray diffraction data collected at T =23K, and theoretically, with an extended-basis unrestricted Hartree-Fock periodic calculation on the experimental geometry. A full topological analysis, followed by the calculation of local energy density values and net atomic charges, was performed using the quantum theory of atoms in molecules. The experimental and theoretical results were compared. Good agreement was found for the topological properties of the system, as well as for the atomic net charges and the nature of the chemical bonds. An analysis of the electron density ρ(r ), its Laplacian ∇2[ρ(r)], and the total energy density H(r ) at the bond critical points was employed to classify all the interactions that resulted as predominantly closed shell (ionic) in nature. The topological indicators of the bonded interactions for Fe are distinct from those for Cr. The Fe-S bond distances were found to be 0.145Å shorter than the ideal values computed on the basis of Shannon's crystal radii, much shorter than the Cr-S distances with respect to their ideal Shannon lengths. Concomitantly, ρ(r ) and ∣H(r)∣ at the bond critical points are greater for Fe-S interactions, indicating that the local concentration of charge density in the internuclear region is larger for the tetrahedrally coordinated iron than for the octahedrally coordinated chromium. The isosurface in the real space for ∇2[ρ(r)]=0 was plotted for both iron and chromium, pointing out the local zones of valence shell charge concentration and relating them to the partial d-orbital occupancy of the two transition metal atoms.

  11. Net zero water

    CSIR Research Space (South Africa)

    Lindeque, M


    Full Text Available Is it possible to develop a building that uses a net zero amount of water? In recent years it has become evident that it is possible to have buildings that use a net zero amount of electricity. This is possible when the building is taken off...

  12. SolNet

    DEFF Research Database (Denmark)

    Jordan, Ulrike; Vajen, Klaus; Bales, Chris


    SolNet, founded in 2006, is the first coordinated International PhD education program on Solar Thermal Engineering. The SolNet network is coordinated by the Institute of Thermal Engineering at Kassel University, Germany. The network offers PhD courses on solar heating and cooling, conference...

  13. Kunstige neurale net

    DEFF Research Database (Denmark)

    Hørning, Annette


    Artiklen beskæftiger sig med muligheden for at anvende kunstige neurale net i forbindelse med datamatisk procession af naturligt sprog, specielt automatisk talegenkendelse.......Artiklen beskæftiger sig med muligheden for at anvende kunstige neurale net i forbindelse med datamatisk procession af naturligt sprog, specielt automatisk talegenkendelse....

  14. Completeness Results for Linear Logic on Petri Nets

    DEFF Research Database (Denmark)

    Engberg, Uffe Henrik; Winskel, Glynn


    Completeness is shown for several versions of Girard's linear logic with respect to Petri nets as the class of models. The strongest logic considered is intuitionistic linear logic, with $otimes$, $-!circ$, &, $oplus$ and the exponential ! (''of course´´), and forms of quantification. This logic...... is shown sound and complete with respect to atomic nets (these include nets in which every transition leads to a nonempty multiset of places). The logic is remarkably expressive, enabling descriptions of the kinds of properties one might wish to show of nets; in particular, negative properties, asserting...

  15. 47 CFR 69.608 - Carrier Common Line hypothetical net balance. (United States)


    ... 47 Telecommunication 3 2010-10-01 2010-10-01 false Carrier Common Line hypothetical net balance... SERVICES (CONTINUED) ACCESS CHARGES Exchange Carrier Association § 69.608 Carrier Common Line hypothetical net balance. The hypothetical net balance shall be equal to a Carrier Common Line revenue requirement...

  16. 47 CFR 32.7210 - Operating investment tax credits-net. (United States)


    ... 47 Telecommunication 2 2010-10-01 2010-10-01 false Operating investment tax credits-net. 32.7210....7210 Operating investment tax credits—net. (a) This account shall be charged and Account 4320, Unamortized Operating Investment Tax Credits—Net, shall be credited with investment tax credits generated from...

  17. Molecular dynamics simulation of a charged biological membrane

    NARCIS (Netherlands)

    López Cascales, J.J.; García de la Torre, J.; Marrink, S.J.; Berendsen, H.J.C.


    A molecular dynamics simulation of a membrane with net charge in its liquid-crystalline state was carried out. It was modeled by dipalmitoylphosphatidylserine lipids with net charge, sodium ions as counterions and water molecules. The behavior of this membrane differs from that was shown by other

  18. Pro NET Best Practices

    CERN Document Server

    Ritchie, Stephen D


    Pro .NET Best Practices is a practical reference to the best practices that you can apply to your .NET projects today. You will learn standards, techniques, and conventions that are sharply focused, realistic and helpful for achieving results, steering clear of unproven, idealistic, and impractical recommendations. Pro .NET Best Practices covers a broad range of practices and principles that development experts agree are the right ways to develop software, which includes continuous integration, automated testing, automated deployment, and code analysis. Whether the solution is from a free and

  19. Getting to Net Zero

    Energy Technology Data Exchange (ETDEWEB)


    The technology necessary to build net zero energy buildings (NZEBs) is ready and available today, however, building to net zero energy performance levels can be challenging. Energy efficiency measures, onsite energy generation resources, load matching and grid interaction, climatic factors, and local policies vary from location to location and require unique methods of constructing NZEBs. It is recommended that Components start looking into how to construct and operate NZEBs now as there is a learning curve to net zero construction and FY 2020 is just around the corner.

  20. Instant Lucene.NET

    CERN Document Server

    Heydt, Michael


    Filled with practical, step-by-step instructions and clear explanations for the most important and useful tasks. A step-by-step guide that helps you to index, search, and retrieve unstructured data with the help of Lucene.NET.Instant Lucene.NET How-to is essential for developers new to Lucene and Lucene.NET who are looking to get an immediate foundational understanding of how to use the library in their application. It's assumed you have programming experience in C# already, but not that you have experience with search techniques such as information retrieval theory (although there will be a l

  1. 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)


    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.

  2. Atomic Physics

    CERN Document Server

    Foot, Christopher J


    This text will thoroughly update the existing literature on atomic physics. Intended to accompany an advanced undergraduate course in atomic physics, the book will lead the students up to the latest advances and the applications to Bose-Einstein Condensation of atoms, matter-wave inter-ferometry and quantum computing with trapped ions. The elementary atomic physics covered in the early chapters should be accessible to undergraduates when they are first introduced to the subject. To complement. the usual quantum mechanical treatment of atomic structure the book strongly emphasizes the experimen

  3. Net Zero Energy Buildings

    DEFF Research Database (Denmark)

    Marszal, Anna Joanna; Bourrelle, Julien S.; Musall, Eike


    and identify possible renewable energy supply options which may be considered in calculations. Finally, the gap between the methodology proposed by each organisation and their respective national building code is assessed; providing an overview of the possible changes building codes will need to undergo......The international cooperation project IEA SHC Task 40 / ECBCS Annex 52 “Towards Net Zero Energy Solar Buildings”, attempts to develop a common understanding and to set up the basis for an international definition framework of Net Zero Energy Buildings (Net ZEBs). The understanding of such buildings...... parameters used in the calculations are discussed and the various renewable supply options considered in the methodologies are summarised graphically. Thus, the paper helps to understand different existing approaches to calculate energy balance in Net ZEBs, highlights the importance of variables selection...

  4. PhysioNet (United States)

    U.S. Department of Health & Human Services — The PhysioNet Resource is intended to stimulate current research and new investigations in the study of complex biomedical and physiologic signals. It offers free...

  5. NetSig

    DEFF Research Database (Denmark)

    Horn, Heiko; Lawrence, Michael S; Chouinard, Candace R


    Methods that integrate molecular network information and tumor genome data could complement gene-based statistical tests to identify likely new cancer genes; but such approaches are challenging to validate at scale, and their predictive value remains unclear. We developed a robust statistic (Net......Sig) that integrates protein interaction networks with data from 4,742 tumor exomes. NetSig can accurately classify known driver genes in 60% of tested tumor types and predicts 62 new driver candidates. Using a quantitative experimental framework to determine in vivo tumorigenic potential in mice, we found that Net......Sig candidates induce tumors at rates that are comparable to those of known oncogenes and are ten-fold higher than those of random genes. By reanalyzing nine tumor-inducing NetSig candidates in 242 patients with oncogene-negative lung adenocarcinomas, we find that two (AKT2 and TFDP2) are significantly amplified...

  6. Ultracold atoms on atom chips

    DEFF Research Database (Denmark)

    Krüger, Peter; Hofferberth, S.; Haller, E.


    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...

  7. TideNet (United States)


    query tide data sources in a desired geographic region of USA and its territories (Figure 1). Users can select a tide data source through the Google Map data sources according to the desired geographic region. It uses the Google Map interface to display data from different sources. Recent...Coastal Inlets Research Program TideNet The TideNet is a web-based Graphical User Interface (GUI) that provides users with GIS mapping tools to

  8. Building Neural Net Software


    Neto, João Pedro; Costa, José Félix


    In a recent paper [Neto et al. 97] we showed that programming languages can be translated on recurrent (analog, rational weighted) neural nets. The goal was not efficiency but simplicity. Indeed we used a number-theoretic approach to machine programming, where (integer) numbers were coded in a unary fashion, introducing a exponential slow down in the computations, with respect to a two-symbol tape Turing machine. Implementation of programming languages in neural nets turns to be not only theo...

  9. Interaction Nets in Russian


    Salikhmetov, Anton


    Draft translation to Russian of Chapter 7, Interaction-Based Models of Computation, from Models of Computation: An Introduction to Computability Theory by Maribel Fernandez. "In this chapter, we study interaction nets, a model of computation that can be seen as a representative of a class of models based on the notion of 'computation as interaction'. Interaction nets are a graphical model of computation devised by Yves Lafont in 1990 as a generalisation of the proof structures of linear logic...

  10. Programming NET 35

    CERN Document Server

    Liberty, Jesse


    Bestselling author Jesse Liberty and industry expert Alex Horovitz uncover the common threads that unite the .NET 3.5 technologies, so you can benefit from the best practices and architectural patterns baked into the new Microsoft frameworks. The book offers a Grand Tour" of .NET 3.5 that describes how the principal technologies can be used together, with Ajax, to build modern n-tier and service-oriented applications. "

  11. Static Equilibrium Configurations of Charged Metallic Bodies ...

    African Journals Online (AJOL)

    When charged particles are placed on an uncharged metallic body, the charged particles redistribute themselves along the surface of the body until they reach a point or a configuration that no net tangential force is experienced on each particle. That point is referred to as electrostatic equilibrium configuration or simply as ...


    Energy Technology Data Exchange (ETDEWEB)

    Clarke, John


    The purpose of this article is to review the theory of charge imbalance, and to discuss its relevance to a number of experimental situations. We introduce the concepts of quasiparticle charge and charge imbalance, and discuss the generation and detection of charge imbalance by tunneling. We describe the relaxation of the injected charge imbalance by inelastic scattering processes, and show how the Boltzmann equation can be solved to obtain the steady state quasiparticle distribution and the charge relaxation rate. Details are given of experiments to measure charge imbalance and the charge relaxation rate when inelastic scattering is the predominant relaxation mechanism. Experiments on and theories of other charge relaxation mechanisms are discussed, namely relaxation via elastic scattering in the presence of energy gap anisotropy, or in the presence of a pair breaking mechanism such as magnetic impurities or an applied supercurrent or magnetic field. We describe three other situations in which charge imbalance occurs, namely the resistance of the NS interface, phase slip centers, and the flow of a supercurrent in the presence of a temperature gradient.

  13. Electric field imaging of single atoms (United States)

    Shibata, Naoya; Seki, Takehito; Sánchez-Santolino, Gabriel; Findlay, Scott D.; Kohno, Yuji; Matsumoto, Takao; Ishikawa, Ryo; Ikuhara, Yuichi


    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.

  14. Electric field imaging of single atoms (United States)

    Shibata, Naoya; Seki, Takehito; Sánchez-Santolino, Gabriel; Findlay, Scott D.; Kohno, Yuji; Matsumoto, Takao; Ishikawa, Ryo; Ikuhara, Yuichi


    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

  15. Development of net cage acoustic alarm system (United States)

    Hong, Shih-Wei; Wei, Ruey-Chang


    In recent years, the fishery production has been drastically decreased in Taiwan, mainly due to overfishing and coast pollution; therefore, fishermen and corporations are encouraged by government to invest in ocean net cage aquaculture. However, the high-price fishes in the net cage are often coveted, so incidences of fish stealing and net cage breaking were found occasionally, which cause great economical loss. Security guards or a visual monitoring system has limited effect, especially in the night when these intrusions occur. This study is based on acoustic measure to build a net cage alarm system, which includes the sonobuoy and monitor station on land. The sonobuoy is a passive sonar that collects the sounds near the net cage and transmits the suspected signal to the monitor station. The signals are analyzed by the control program on the personal computer in the monitor station, and the alarms at different stages could be activated by the sound levels and durations of the analyzed data. To insure long hours of surveillance, a solar panel is applied to charge the battery, and a photodetector is used to activate the system.

  16. Atomic level rendering of DNA-drug encounter. (United States)

    Lucas, Maria F; Cabeza de Vaca, Israel; Takahashi, Ryoji; Rubio-Martínez, Jaime; Guallar, Víctor


    Computer simulations have been demonstrated to be important for unraveling atomic mechanisms in biological systems. In this study, we show how combining unbiased molecular dynamic simulations with appropriate analysis tools can successfully describe metal-based drug interactions with DNA. To elucidate the noncovalent affinity of cisplatin's family to DNA, we performed extensive all-atom molecular dynamics simulations (3.7 μs total simulation length). The results show that the parent drug, cisplatin, has less affinity to form noncovalent adducts in the major groove than its aquo complexes. Furthermore, the relative position in which the drugs enter the major groove is dependent on the compound's net charge. Based on the simulations, we estimated noncovalent binding free energies through the use of Markov state models. In addition, and to overcome the lack of experimental information, we employed two additional methods: Molecular Mechanics Poisson-Boltzmann Surface Area (MMPB-SA) and steered molecular dynamics with the Jarzynski estimator, with an overall good agreement between the three methods. All complexes show interaction energies below 3 kcal/mol with DNA but the charged hydrolysis products have slightly more favorable binding free energies than the parent drug. Moreover, this study sets the precedent for future unbiased DNA-ligand simulations of more complex binders. Copyright © 2014 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  17. Internal Charging (United States)

    Minow, Joseph I.


    (1) High energy (>100keV) electrons penetrate spacecraft walls and accumulate in dielectrics or isolated conductors; (2) Threat environment is energetic electrons with sufficient flux to charge circuit boards, cable insulation, and ungrounded metal faster than charge can dissipate; (3) Accumulating charge density generates electric fields in excess of material breakdown strenght resulting in electrostatic discharge; and (4) System impact is material damage, discharge currents inside of spacecraft Faraday cage on or near critical circuitry, and RF noise.

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  19. Markets, voucher subsidies and free nets combine to achieve high bed net coverage in rural Tanzania

    Directory of Open Access Journals (Sweden)

    Gerrets Rene PM


    Full Text Available Abstract Background Tanzania has a well-developed network of commercial ITN retailers. In 2004, the government introduced a voucher subsidy for pregnant women and, in mid 2005, helped distribute free nets to under-fives in small number of districts, including Rufiji on the southern coast, during a child health campaign. Contributions of these multiple insecticide-treated net delivery strategies existing at the same time and place to coverage in a poor rural community were assessed. Methods Cross-sectional household survey in 6,331 members of randomly selected 1,752 households of 31 rural villages of Demographic Surveillance System in Rufiji district, Southern Tanzania was conducted in 2006. A questionnaire was administered to every consenting respondent about net use, treatment status and delivery mechanism. Findings Net use was 62.7% overall, 87.2% amongst infants (0 to1 year, 81.8% amongst young children (>1 to 5 years, 54.5% amongst older children (6 to 15 years and 59.6% amongst adults (>15 years. 30.2% of all nets had been treated six months prior to interview. The biggest source of nets used by infants was purchase from the private sector with a voucher subsidy (41.8%. Half of nets used by young children (50.0% and over a third of those used by older children (37.2% were obtained free of charge through the vaccination campaign. The largest source of nets amongst the population overall was commercial purchase (45.1% use and was the primary means for protecting adults (60.2% use. All delivery mechanisms, especially sale of nets at full market price, under-served the poorest but no difference in equity was observed between voucher-subsidized and freely distributed nets. Conclusion All three delivery strategies enabled a poor rural community to achieve net coverage high enough to yield both personal and community level protection for the entire population. Each of them reached their relevant target group and free nets only temporarily

  20. Electrostatic charge characteristics of jet nebulized aerosols. (United States)

    Kwok, Philip Chi Lip; Trietsch, Sebastiaan J; Kumon, Michiko; Chan, Hak-Kim


    Liquid droplets can be spontaneously charged in the absence of applied electric fields by spraying. It has been shown by computational simulation that charges may influence particle deposition in the airways. The electrostatic properties of jet nebulized aerosols and their potential effects on lung deposition have hardly been studied. A modified electrical low pressure impactor (ELPI) was employed to characterize the aerosol charges generated from jet nebulized commercial products. The charge and size measurements were conducted at 50% RH and 22 degrees C with a modified ELPI. Ventolin, Bricanyl, and Atrovent were nebulized using PARI LC Plus jet nebulizers coupled to a DeVilbiss Pulmo-Aide compressor. The aerosols were sampled in 30-sec durations. The drug deposits on the impactor stages were assayed chemically using high-performance liquid chromatography (HPLC). The charges of nebulized deionized water, isotonic saline, and the three commercial products diluted with saline were also measured to analyze the contributions of the major nebule ingredients on charging. No mass assays were performed on these runs. All three commercial nebules generated net negative charges. The magnitude of the charges reduced over the period of nebulization. Ventolin and Bricanyl yielded similar charge profiles. Highly variable charges were produced from deionized water. On the other hand, nebulized saline reproducibly generated net positive charges. Diluted commercial nebules showed charge polarity inversion. The charge profiles of diluted salbutamol and terbutaline solutions resembled those of saline, while the charges from diluted ipratropium solutions fluctuated near neutrality. The charge profiles were shown to be influenced by the concentration and physicochemical properties of the drugs, as well as the history of nebulization. The drugs may have unique isoelectric concentrations in saline at which the nebulized droplets would carry near-zero charges. According to results from

  1. La plataforma .NET


    Fornas Estrada, Miquel


    L'aparició de la plataforma .NET Framework ha suposat un canvi molt important en la forma de crear i distribuir aplicacions, degut a que incorpora una sèrie d'innovacions tècniques i productives que simplifiquen molt les tasques necessàries per desenvolupar un projecte. La aparición de la plataforma. NET Framework ha supuesto un cambio muy importante en la forma de crear y distribuir aplicaciones, debido a que incorpora una serie de innovaciones técnicas y productivas que simplifican mucho...

  2. Biological Petri Nets

    CERN Document Server

    Wingender, E


    It was suggested some years ago that Petri nets might be well suited to modeling metabolic networks, overcoming some of the limitations encountered by the use of systems employing ODEs (ordinary differential equations). Much work has been done since then which confirms this and demonstrates the usefulness of this concept for systems biology. Petri net technology is not only intuitively understood by scientists trained in the life sciences, it also has a robust mathematical foundation and provides the required degree of flexibility. As a result it appears to be a very promising approach to mode

  3. Taming Highly Charged Radioisotopes (United States)

    Chowdhury, Usman; Eberhardt, Benjamin; Jang, Fuluni; Schultz, Brad; Simon, Vanessa; Delheij, Paul; Dilling, Jens; Gwinner, Gerald


    The precise and accurate mass of short-lived radioisotopes is a very important parameter in physics. Contribution to the improvement of nuclear models, metrological standard fixing and tests of the unitarity of the Caibbibo-Kobayashi-Maskawa (CKM) matrix are a few examples where the mass value plays a major role. TRIUMF's ion trap for atomic and nuclear physics (TITAN) is a unique facility of three online ion traps that enables the mass measurement of short-lived isotopes with high precision (˜10-8). At present TITAN's electron beam ion trap (EBIT) increases the charge state to increase the precision, but there is no facility to significantly reduce the energy spread introduced by the charge breeding process. The precision of the measured mass of radioisotopes is linearly dependent on the charge state while the energy spread of the charged radioisotopes affects the precision adversely. To boost the precision level of mass measurement at TITAN without loosing too many ions, a cooler Penning trap (CPET) is being developed. CPET is designed to use either positively (proton) or negatively (electron) charged particles to reduce the energy spread via sympathetic cooling. Off-line setup of CPET is complete. Details of the working principles and updates are presented

  4. Atomic physics

    CERN Document Server

    Born, Max


    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.

  5. Early Atomism

    Indian Academy of Sciences (India) Keywords. Atomic theory; Avogadro's hypothesis; atomic weights; periodic table; valence; molecular weights; molecular formula; isomerism. Author Affiliations. S Ramasesha1. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, ...

  6. Petri Nets-Applications

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 4; Issue 9. Petri Nets - Applications. Y Narahari. General Article Volume 4 Issue 9 September 1999 pp 44-52. Fulltext. Click here to view fulltext PDF. Permanent link: Author Affiliations. Y Narahari ...

  7. Safety nets or straitjackets?

    DEFF Research Database (Denmark)

    Ilsøe, Anna


    Does regulation of working hours at national and sector level impose straitjackets, or offer safety nets to employees seeking working time flexibility? This article compares legislation and collective agreements in the metal industries of Denmark, Germany and the USA. The industry has historically...

  8. Coloured Petri Nets

    CERN Document Server

    Jensen, Kurt


    Coloured Petri Nets (CPN) is a graphical language for modelling and validating concurrent and distributed systems, and other systems in which concurrency plays a major role. This book introduces the constructs of the CPN modelling language and presents the related analysis methods. It provides a comprehensive road map for the practical use of CPN.

  9. Boom Booom Net Radio

    DEFF Research Database (Denmark)

    Grimshaw, Mark Nicholas; Yong, Louisa; Dobie, Ian


    of an existing Internet radio station; Boom Booom Net Radio. Whilst necessity dictates some use of technology-related terminology, wherever possible we have endeavoured to keep such jargon to a minimum and to either explain it in the text or to provide further explanation in the appended glossary....

  10. Game Theory .net. (United States)

    Shor, Mikhael


    States making game theory relevant and accessible to students is challenging. Describes the primary goal of is to provide interactive teaching tools. Indicates the site strives to unite educators from economics, political and computer science, and ecology by providing a repository of lecture notes and tests for courses using…

  11. Coloured Petri Nets

    DEFF Research Database (Denmark)

    Jensen, Kurt; Kristensen, Lars Michael

    Coloured Petri Nets (CPN) is a graphical language for modelling and validating concurrent and distributed systems, and other systems in which concurrency plays a major role. The development of such systems is particularly challenging because of inherent intricacies like possible nondeterminism...

  12. The  Practitioner's guide to Coloured Petri Nets

    DEFF Research Database (Denmark)

    Kristensen, Lars Michael; Christensen, Søren; Jensen, Kurt


    four hundred commercial companies. It is available free of charge, also for commercial use. This paper provides a comprehensive road map to the practical use of CP-nets and the Design/CPN tool. We give an informal introduction to the basic concepts and ideas underliying CP-nets. The key components......, hardware design, embedded systems, software system designs, and busness process-engineering. Design/CPN is a graphical computer tool supporting the practial use of CP-nets. The tool supports the construction, simulation, and functional and performance analysis of CPN models. the tool is used by more than...... and facilities of the Design/CPN tool are presented and their use illustrated. The paper is self-contained and does not assume any prior kowledge of Petri nets and CP-nets nor any experience with the Design/CPN tool...

  13. From heavy ions to exotic atoms


    Indelicato, Paul; Trassinelli, Martino


    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...


    Energy Technology Data Exchange (ETDEWEB)

    Van Ranst, Eric; Qafoku, Nikolla; Noble, Andrew; Xu, Ren-Kou


    Soils rich in particles with amphoteric surface properties in the Oxisols, Ultisols, Alfisols, Spodosols and Andisols orders (1) are considered to be variable charge soils (2) (Table 1). The term “variable charge” is used to describe organic and inorganic soil constituents with reactive surface groups whose charge varies with pH and ionic concentration and composition of the soil solution. Such groups are the surface carboxyl, phenolic and amino functional groups of organic materials in soils, and surface hydroxyl groups of Fe and Al oxides, allophane and imogolite. The hydroxyl surface groups are also present on edges of some phyllosilicate minerals such as kaolinite, mica, and hydroxyl-interlayered vermiculite. The variable charge is developed on the surface groups as a result of adsorption or desorption of ions that are constituents of the solid phase, i.e., H+, and the adsorption or desorption of solid-unlike ions that are not constituents of the solid phase. Highly weathered soils and subsoils (e.g., Oxisols and some Ultisols, Alfisols and Andisols) may undergo isoelectric weathering and reach a “zero net charge” stage during their development. They usually have a slightly acidic to acidic soil solution pH, which is close to either the point of zero net charge (PZNC) (3) or the point of zero salt effect (PZSE) (3). They are characterized by high abundances of minerals with a point of zero net proton charge (PZNPC) (3) at neutral and slightly basic pHs; the most important being Fe and Al oxides and allophane. Under acidic conditions, the surfaces of these minerals are net positively charged. In contrast, the surfaces of permanent charge phyllosilicates are negatively charged regardless of ambient conditions. Variable charge soils therefore, are heterogeneous charge systems.

  15. Food Safety Nets:


    Haggblade, Steven; Diallo, Boubacar; Staatz, John; Theriault, Veronique; Traoré, Abdramane


    Food and social safety nets have a history as long as human civilization. In hunter gatherer societies, food sharing is pervasive. Group members who prove unlucky in the short run, hunting or foraging, receive food from other households in anticipation of reciprocal consideration at a later time (Smith 1988). With the emergence of the first large sedentary civilizations in the Middle East, administrative systems developed specifically around food storage and distribution. The ancient Egyptian...

  16. Net technical assessment


    Wegmann, David G.


    Approved for public release; distribution is unlimited. The present and near term military balance of power between the U.S. and the Soviet Union can be expressed in a variety of net assessments. One can examine the strategic nuclear balance, the conventional balance in Europe, the maritime balance, and many others. Such assessments are essential not only for policy making but for arms control purposes and future force structure planning. However, to project the future military balance, on...

  17. Price smarter on the Net. (United States)

    Baker, W; Marn, M; Zawada, C


    Companies generally have set prices on the Internet in two ways. Many start-ups have offered untenably low prices in a rush to capture first-mover advantage. Many incumbents have simply charged the same prices on-line as they do off-line. Either way, companies are missing a big opportunity. The fundamental value of the Internet lies not in lowering prices or making them consistent but in optimizing them. After all, if it's easy for customers to compare prices on the Internet, it's also easy for companies to track customers' behavior and adjust prices accordingly. The Net lets companies optimize prices in three ways. First, it lets them set and announce prices with greater precision. Different prices can be tested easily, and customers' responses can be collected instantly. Companies can set the most profitable prices, and they can tap into previously hidden customer demand. Second, because it's so easy to change prices on the Internet, companies can adjust prices in response to even small fluctuations in market conditions, customer demand, or competitors' behavior. Third, companies can use the clickstream data and purchase histories that it collects through the Internet to segment customers quickly. Then it can offer segment-specific prices or promotions immediately. By taking full advantage of the unique possibilities afforded by the Internet to set prices with precision, adapt to changing circumstances quickly, and segment customers accurately, companies can get their pricing right. It's one of the ultimate drivers of e-business success.

  18. Using WordNet for Building WordNets

    CERN Document Server

    Farreres, X; Farreres, Xavier; Rodriguez, Horacio; Rigau, German


    This paper summarises a set of methodologies and techniques for the fast construction of multilingual WordNets. The English WordNet is used in this approach as a backbone for Catalan and Spanish WordNets and as a lexical knowledge resource for several subtasks.

  19. 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.


    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.

  20. Charge migration and charge transfer in molecular systems

    Directory of Open Access Journals (Sweden)

    Hans Jakob Wörner


    Full Text Available The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60 years after the seminal work of R. A. Marcus, charge transfer is still a very active field of research. An important recent impetus comes from the ability to resolve ever faster temporal events, down to the attosecond time scale. Such a high temporal resolution now offers the possibility to unravel the most elementary quantum dynamics of both electrons and nuclei that participate in the complex process of charge transfer. This review covers recent research that addresses the following questions. Can we reconstruct the migration of charge across a molecule on the atomic length and electronic time scales? Can we use strong laser fields to control charge migration? Can we temporally resolve and understand intramolecular charge transfer in dissociative ionization of small molecules, in transition-metal complexes and in conjugated polymers? Can we tailor molecular systems towards specific charge-transfer processes? What are the time scales of the elementary steps of charge transfer in liquids and nanoparticles? Important new insights into each of these topics, obtained from state-of-the-art ultrafast spectroscopy and/or theoretical methods, are summarized in this review.

  1. Electrostatic charges generated on aerosolisation of dispersions

    CERN Document Server

    Wang, Y


    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. Investigations into properties of charge traps created in CCDs by ...

    Indian Academy of Sciences (India)

    Charge traps we observe are created when a vacancy in the crystalline structure of silicon (mobile by itself) combines with another vacancy (V) or doping atom (P) or impurity atom (O) to create a complex. Such a complex (VV or VP or VO) is immobile and has the ability to capture and retain electrons from charge packets.

  3. Proof nets for lingusitic analysis

    NARCIS (Netherlands)

    Moot, R.C.A.


    This book investigates the possible linguistic applications of proof nets, redundancy free representations of proofs, which were introduced by Girard for linear logic. We will adapt the notion of proof net to allow the formulation of a proof net calculus which is soundand complete for the

  4. Teaching Tennis for Net Success. (United States)

    Young, Bryce


    A program for teaching tennis to beginners, NET (Net Easy Teaching) is described. The program addresses three common needs shared by tennis students: active involvement in hitting the ball, clearing the net, and positive reinforcement. A sample lesson plan is included. (IAH)

  5. Net4Care Ecosystem Website

    DEFF Research Database (Denmark)

    Christensen, Henrik Bærbak; Hansen, Klaus Marius; Rasmussen, Morten


    is a tele-monitoring scenario in which Net4Care clients are deployed in a gateway in private homes. Medical devices then connect to these gateways and transmit their observations to a Net4Care server. In turn the Net4Care server creates valid clinical HL7 documents, stores them in a national XDS repository...

  6. 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

  7. Atomic theories

    CERN Document Server

    Loring, FH


    Summarising the most novel facts and theories which were coming into prominence at the time, particularly those which had not yet been incorporated into standard textbooks, this important work was first published in 1921. The subjects treated cover a wide range of research that was being conducted into the atom, and include Quantum Theory, the Bohr Theory, the Sommerfield extension of Bohr's work, the Octet Theory and Isotopes, as well as Ionisation Potentials and Solar Phenomena. Because much of the material of Atomic Theories lies on the boundary between experimentally verified fact and spec

  8. Quantum crystallographic charge density of urea

    Directory of Open Access Journals (Sweden)

    Michael E. Wall


    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.

  9. Master Robotic Net

    Directory of Open Access Journals (Sweden)

    Vladimir Lipunov


    Full Text Available The main goal of the MASTER-Net project is to produce a unique fast sky survey with all sky observed over a single night down to a limiting magnitude of 19-20. Such a survey will make it possible to address a number of fundamental problems: search for dark energy via the discovery and photometry of supernovae (including SNIa, search for exoplanets, microlensing effects, discovery of minor bodies in the Solar System, and space-junk monitoring. All MASTER telescopes can be guided by alerts, and we plan to observe prompt optical emission from gamma-ray bursts synchronously in several filters and in several polarization planes.

  10. Art/Net/Work

    DEFF Research Database (Denmark)

    Andersen, Christian Ulrik; Lindstrøm, Hanne


    The seminar Art|Net|Work deals with two important changes in our culture. On one side, the network has become essential in the latest technological development. The Internet has entered a new phase, Web 2.0, including the occurrence of as ‘Wiki’s’, ‘Peer-2-Peer’ distribution, user controlled...... the praxis of the artist. We see different kinds of interventions and activism (including ‘hacktivism’) using the network as a way of questioning the invisible rules that govern public and semi-public spaces. Who ‘owns’ them? What kind of social relationships do they generate? On what principle...

  11. Space charge

    CERN Document Server

    Schindl, Karlheinz


    The Coulomb forces between the charged particles of a high-intensity beam in an accelerator create a self-field which acts on the particles inside the beam like a distributed lens, defocusing in both transverse planes. A beam moving with speed n is accompanied by a magnetic field which partially cancels the electrostatic defocusing effect, with complete cancellation at c, the speed of light. The effect of this 'direct space charge' is evaluated for transport lines and synchrotrons where the number of betatron oscillations per machine turn, Q, is reduced by DQ. In a real accelerator, the beam is also influenced by the environment (beam pipe, magnets, etc.) which generates 'indirect' space charge effects. For a smooth and perfectly conducting wall, they can easily be evaluated by introducing image charges and currents. These 'image effects' do not cancel when n approaches c, thus they become dominant for high-energy synchrotrons. Each particle in the beam has its particular incoherent tune Q and incoherent tune...

  12. expansions to and an introduction to (United States)

    Martin, John; Rosa, Bruce A.; Ozersky, Philip; Hallsworth-Pepin, Kymberlie; Zhang, Xu; Bhonagiri-Palsikar, Veena; Tyagi, Rahul; Wang, Qi; Choi, Young-Jun; Gao, Xin; McNulty, Samantha N.; Brindley, Paul J.; Mitreva, Makedonka

    2015-01-01 ( is the new moniker for a collection of databases: and Within this collection we provide services and resources for parasitic roundworms (nematodes) and flatworms (trematodes), collectively known as helminths. For over a decade we have provided resources for studying nematodes via our veteran site ( In this article, (i) we provide an update on the expansions of that hosts omics data from 84 species and provides advanced search tools to the broad scientific community so that data can be mined in a useful and user-friendly manner and (ii) we introduce, a site dedicated to the dissemination of data from flukes, flatworm parasites of the class Trematoda, phylum Platyhelminthes. is an independent component of and currently hosts data from 16 species, with information ranging from genomic, functional genomic data, enzymatic pathway utilization to microbiome changes associated with helminth infections. The databases’ interface, with a sophisticated query engine as a backbone, is intended to allow users to search for multi-factorial combinations of species’ omics properties. This report describes updates to since its last description in NAR, 2012, and also introduces and presents its new sibling site, PMID:25392426


    Directory of Open Access Journals (Sweden)

    Evelia Schettini


    Full Text Available The aim of this paper was to investigate the radiometric properties of coloured nets used to protect a peach cultivation. The modifications of the solar spectral distribution, mainly in the R and FR wavelength band, influence plant photomorphogenesis by means of the phytochrome and cryptochrome. The phytochrome response is characterized in terms of radiation rate in the red wavelengths (R, 600-700 nm to that in the farred radiation (FR, 700-800 nm, i.e. the R/FR ratio. The effects of the blue radiation (B, 400-500 nm is investigated by the ratio between the blue radiation and the far-red radiation, i.e. the B/FR ratio. A BLUE net, a RED net, a YELLOW net, a PEARL net, a GREY net and a NEUTRAL net were tested in Bari (Italy, latitude 41° 05’ N. Peach trees were located in pots inside the greenhouses and in open field. The growth of the trees cultivated in open field was lower in comparison to the growth of the trees grown under the nets. The RED, PEARL, YELLOW and GREY nets increased the growth of the trees more than the other nets. The nets positively influenced the fruit characteristics, such as fruit weight and flesh firmness.

  14. Atomic Power

    African Journals Online (AJOL)

    Atomic Power. By Denis Taylor: Dr. Taylor was formerly Chief UNESCO Advisor at the University. College, Nairobi, Kenya and is now Professor of Electrical Engineering in the Uni- versity of ... method of producing radioactive isotopes, which are materials .... the sealing and the pressure balancing, all can be carried out ...

  15. Atomic Configuration and Conductance of Tantalum Single-Atom Contacts and Single-Atom Wires (United States)

    Kizuka, Tokushi; Murata, Satoshi


    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.

  16. 47 CFR 69.609 - End User Common Line hypothetical net balances. (United States)


    ... 47 Telecommunication 3 2010-10-01 2010-10-01 false End User Common Line hypothetical net balances... SERVICES (CONTINUED) ACCESS CHARGES Exchange Carrier Association § 69.609 End User Common Line hypothetical net balances. (a) If the company does not participate in the association tariff for such element, the...

  17. The arithmetic symmetry of monoatomic 2-nets. (United States)

    Fadda, G; Zanzotto, G


    A recent paper [Pitteri & Zanzotto (1998). Acta Cryst. A54, 359-373] has proposed a framework for the study of the 'arithmetic symmetry' of multilattices (discrete triply periodic point sets in the affine space). The classical approach to multilattice symmetry considers the well known 'space groups', that is, the groups of affine isometries leaving a multilattice invariant. The ensuing classification counts 219 affine conjugacy (or isomorphism) classes of space groups in three dimensions, and 17 classes in two dimensions ('plane groups'). The arithmetic criterion gives a finer classification of multilattice symmetry than space (or plane) groups do. This paper is concerned with the systematic investigation of the arithmetic symmetry of multilattices in the simplest nontrivial case, that is, monoatomic 2-nets (planar lattices with two identical atoms in their unit cell). We show the latter to belong to five distinct arithmetic types. We also give the complete description of a fundamental domain for the action of the global symmetry group of 2-nets on the space of 2-net metrics.

  18. The equivalency between logic Petri workflow nets and workflow nets. (United States)

    Wang, Jing; Yu, ShuXia; Du, YuYue


    Logic Petri nets (LPNs) can describe and analyze batch processing functions and passing value indeterminacy in cooperative systems. Logic Petri workflow nets (LPWNs) are proposed based on LPNs in this paper. Process mining is regarded as an important bridge between modeling and analysis of data mining and business process. Workflow nets (WF-nets) are the extension to Petri nets (PNs), and have successfully been used to process mining. Some shortcomings cannot be avoided in process mining, such as duplicate tasks, invisible tasks, and the noise of logs. The online shop in electronic commerce in this paper is modeled to prove the equivalence between LPWNs and WF-nets, and advantages of LPWNs are presented.

  19. Release of Native-like Gaseous Proteins from Electrospray Droplets via the Charged Residue Mechanism: Insights from Molecular Dynamics Simulations. (United States)

    McAllister, Robert G; Metwally, Haidy; Sun, Yu; Konermann, Lars


    The mechanism whereby gaseous protein ions are released from charged solvent droplets during electrospray ionization (ESI) remains a matter of debate. Also, it is unclear to what extent electrosprayed proteins retain their solution structure. Molecular dynamics (MD) simulations offer insights into the temporal evolution of protein systems. Surprisingly, there have been no all-atom simulations of the protein ESI process to date. The current work closes this gap by investigating the behavior of protein-containing aqueous nanodroplets that carry excess positive charge. We focus on "native ESI", where proteins initially adopt their biologically active solution structures. ESI proceeds while the protein remains entrapped within the droplet. Protein release into the gas phase occurs upon solvent evaporation to dryness. Droplet shrinkage is accompanied by ejection of charge carriers (Na(+) for the conditions chosen here), keeping the droplet at ∼85% of the Rayleigh limit throughout its life cycle. Any remaining charge carriers bind to the protein as the final solvent molecules evaporate. The outcome of these events is largely independent of the initial protein charge and the mode of charge carrier binding. ESI charge states and collision cross sections of the MD structures agree with experimental data. Our results confirm the Rayleigh/charged residue model (CRM). Field emission of excess Na(+) plays an ancillary role by governing the net charge of the shrinking droplet. Models that envision protein ejection from the droplet are not supported. Most nascent CRM ions retain native-like conformations. For unfolded proteins ESI likely proceeds along routes that are different from the native state mechanism explored here.

  20. Using stochastic acceleration to place experimental limits on the charge of antihydrogen

    CERN Document Server

    Baquero-Ruiz, M; Fajans, J.; Little, A.; Povilus, A.; Robicheaux, F.; Wurtele, J.S.; Zhmoginov, A.I.


    Assuming hydrogen is charge neutral, CPT invariance demands that antihydrogen also be charge neutral. Quantum anomaly cancellation also demands that antihydrogen be charge neutral. Standard techniques based on measurements of macroscopic quantities of atoms cannot be used to measure the charge of antihydrogen. In this paper, we describe how the application of randomly oscillating electric fields to a sample of trapped antihydrogen atoms, a form of stochastic acceleration, can be used to place experimental limits on this charge.

  1. Determination of Atomic Data Pertinent to the Fusion Energy Program

    Energy Technology Data Exchange (ETDEWEB)

    Reader, J.


    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.

  2. Coloured Petri Nets

    DEFF Research Database (Denmark)

    Jensen, Kurt; Kristensen, Lars Michael

    studies that illustrate the practical use of CPN modelling and validation for design, specification, simulation, verification and implementation in various application domains. Their presentation primarily aims at readers interested in the practical use of CPN. Thus all concepts and constructs are first......Coloured Petri Nets (CPN) is a graphical language for modelling and validating concurrent and distributed systems, and other systems in which concurrency plays a major role. The development of such systems is particularly challenging because of inherent intricacies like possible nondeterminism...... and the immense number of possible execution sequences. In this textbook, Jensen and Kristensen introduce the constructs of the CPN modelling language and present the related analysis methods in detail. They also provide a comprehensive road map for the practical use of CPN by showcasing selected industrial case...

  3. Relativistic atomic beam spectroscopy II

    Energy Technology Data Exchange (ETDEWEB)



    The negative ion of H is one of the simplest 3-body atomic systems. The techniques we have developed for experimental study of atoms moving near speed of light have been productive. This proposal request continuing support for experimental studies of the H{sup -} system, principally at the 800 MeV linear accelerator (LAMPF) at Los Alamos. Four experiments are currently planned: photodetachment of H{sup -} near threshold in electric field, interaction of relativistic H{sup -} ions with matter, high excitations and double charge escape in H{sup -}, and multiphoton detachment of electrons from H{sup -}.

  4. Atomic arias (United States)

    Crease, Robert P.


    The American composer John Adams uses opera to dramatize controversial current events. His 1987 work Nixon in China was about the landmark meeting in 1972 between US President Richard Nixon and Chairman Mao Zedong of China; The Death of Klinghoffer (1991) was a musical re-enactment of an incident in 1985 when Palestinian terrorists kidnapped and murdered a wheelchair-bound Jewish tourist on a cruise ship. Adams's latest opera, Doctor Atomic, is also tied to a controversial event: the first atomic-bomb test in Alamogordo, New Mexico, on 16 June 1945. The opera premièred in San Francisco in 2005, had a highly publicized debut at the Metropolitan Opera in New York in 2008, and will have another debut on 25 February - with essentially the same cast - at the English National Opera in London.

  5. Atomic rivals

    Energy Technology Data Exchange (ETDEWEB)

    Goldschmidt, B.


    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.

  6. Charged patchy particle models in explicit salt: Ion distributions, electrostatic potentials, and effective interactions. (United States)

    Yigit, Cemil; Heyda, Jan; Dzubiella, Joachim


    We introduce a set of charged patchy particle models (CPPMs) in order to systematically study the influence of electrostatic charge patchiness and multipolarity on macromolecular interactions by means of implicit-solvent, explicit-ion Langevin dynamics simulations employing the Gromacs software. We consider well-defined zero-, one-, and two-patched spherical globules each of the same net charge and (nanometer) size which are composed of discrete atoms. The studied mono- and multipole moments of the CPPMs are comparable to those of globular proteins with similar size. We first characterize ion distributions and electrostatic potentials around a single CPPM. Although angle-resolved radial distribution functions reveal the expected local accumulation and depletion of counter- and co-ions around the patches, respectively, the orientation-averaged electrostatic potential shows only a small variation among the various CPPMs due to space charge cancellations. Furthermore, we study the orientation-averaged potential of mean force (PMF), the number of accumulated ions on the patches, as well as the CPPM orientations along the center-to-center distance of a pair of CPPMs. We compare the PMFs to the classical Derjaguin-Verwey-Landau-Overbeek theory and previously introduced orientation-averaged Debye-Hückel pair potentials including dipolar interactions. Our simulations confirm the adequacy of the theories in their respective regimes of validity, while low salt concentrations and large multipolar interactions remain a challenge for tractable theoretical descriptions.

  7. Charged patchy particle models in explicit salt: Ion distributions, electrostatic potentials, and effective interactions

    Energy Technology Data Exchange (ETDEWEB)

    Yigit, Cemil; Dzubiella, Joachim, E-mail: [Soft Matter and Functional Materials, Helmholtz-Zentrum Berlin, 14109 Berlin (Germany); Helmholtz Virtual Institute “Multifunctional Biomaterials for Medicine,” 14513 Teltow (Germany); Institut für Physik, Humboldt-Universität zu Berlin, 12489 Berlin (Germany); Heyda, Jan [Department of Physical Chemistry, University of Chemistry and Technology, Prague, 166 28 Praha 6 (Czech Republic)


    We introduce a set of charged patchy particle models (CPPMs) in order to systematically study the influence of electrostatic charge patchiness and multipolarity on macromolecular interactions by means of implicit-solvent, explicit-ion Langevin dynamics simulations employing the Gromacs software. We consider well-defined zero-, one-, and two-patched spherical globules each of the same net charge and (nanometer) size which are composed of discrete atoms. The studied mono- and multipole moments of the CPPMs are comparable to those of globular proteins with similar size. We first characterize ion distributions and electrostatic potentials around a single CPPM. Although angle-resolved radial distribution functions reveal the expected local accumulation and depletion of counter- and co-ions around the patches, respectively, the orientation-averaged electrostatic potential shows only a small variation among the various CPPMs due to space charge cancellations. Furthermore, we study the orientation-averaged potential of mean force (PMF), the number of accumulated ions on the patches, as well as the CPPM orientations along the center-to-center distance of a pair of CPPMs. We compare the PMFs to the classical Derjaguin-Verwey-Landau-Overbeek theory and previously introduced orientation-averaged Debye-Hückel pair potentials including dipolar interactions. Our simulations confirm the adequacy of the theories in their respective regimes of validity, while low salt concentrations and large multipolar interactions remain a challenge for tractable theoretical descriptions.

  8. Atomic and molecular beams production and collimation

    CERN Document Server

    Lucas, Cyril Bernard


    Atomic and molecular beams are employed in physics and chemistry experiments and, to a lesser extent, in the biological sciences. These beams enable atoms to be studied under collision-free conditions and allow the study of their interaction with other atoms, charged particles, radiation, and surfaces. Atomic and Molecular Beams: Production and Collimation explores the latest techniques for producing a beam from any substance as well as from the dissociation of hydrogen, oxygen, nitrogen, and the halogens.The book not only provides the basic expressions essential to beam design but also offers

  9. Variable Charge Soils: Mineralogy and Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Qafoku, Nik; Van Ranst, Eric; Noble, Andrew; Baert, Geert


    Soils rich in particles with amphoteric surface properties in the Oxisols, Ultisols, Alfisols, Spodosols and Andisols orders (1) are considered variable charge soils (2). The term “variable charge” is used to describe organic and inorganic soil constituents with reactive surface groups whose charge varies with pH, ionic concentration and composition of the soil solution. Such groups are the surface carboxyl, phenolic and amino functional groups of organic materials in soils, and surface hydroxyl groups of Fe and Al oxides, allophane and imogolite. The hydroxyl surface groups are also present on edges of some phyllosilicate minerals such as kaolinite, mica, and hydroxyl-interlayered vermiculite. The variable charge is developed on the surface groups as a result of adsorption or desorption of ions that are constituents of the solid phase, i.e., H+, and the adsorption or desorption of solid-unlike ions that are not constituents of the solid. Highly weathered soils usually undergo isoeletric weathering and reach a “zero net charge” stage during their development. They have a slightly acidic to acidic soil solution pH, which is close to either point of zero net charge (PZNC) (3) or point of zero salt effect (PZSE) (3). They are characterized by high abundances of minerals with a point of zero net proton charge (PZNPC) (3) at neutral and slightly basic pHs; the most important being Fe and Al oxides and allophane. Under acidic conditions, the surfaces of these minerals are net positively charged. In contrast, the surfaces of permanent charge phyllosilicates are negatively charged regardless of ambient conditions. Variable charge soils therefore, are heterogeneous charge systems. The coexistence and interactions of oppositely charged surfaces or particles confers a different pattern of physical and chemical behavior on the soil, relatively to a homogeneously charged system of temperate regions. In some variable charge soils (Oxisols and some Ultisols developed on

  10. Spatial extent of charge repulsion regulates assembly pathways for lysozyme amyloid fibrils.

    Directory of Open Access Journals (Sweden)

    Shannon E Hill

    Full Text Available Formation of large protein fibrils with a characteristic cross β-sheet architecture is the key indicator for a wide variety of systemic and neurodegenerative amyloid diseases. Recent experiments have strongly implicated oligomeric intermediates, transiently formed during fibril assembly, as critical contributors to cellular toxicity in amyloid diseases. At the same time, amyloid fibril assembly can proceed along different assembly pathways that might or might not involve such oligomeric intermediates. Elucidating the mechanisms that determine whether fibril formation proceeds along non-oligomeric or oligomeric pathways, therefore, is important not just for understanding amyloid fibril assembly at the molecular level but also for developing new targets for intervening with fibril formation. We have investigated fibril formation by hen egg white lysozyme, an enzyme for which human variants underlie non-neuropathic amyloidosis. Using a combination of static and dynamic light scattering, atomic force microscopy and circular dichroism, we find that amyloidogenic lysozyme monomers switch between three different assembly pathways: from monomeric to oligomeric fibril assembly and, eventually, disordered precipitation as the ionic strength of the solution increases. Fibril assembly only occurred under conditions of net repulsion among the amyloidogenic monomers while net attraction caused precipitation. The transition from monomeric to oligomeric fibril assembly, in turn, occurred as salt-mediated charge screening reduced repulsion among individual charged residues on the same monomer. We suggest a model of amyloid fibril formation in which repulsive charge interactions are a prerequisite for ordered fibril assembly. Furthermore, the spatial extent of non-specific charge screening selects between monomeric and oligomeric assembly pathways by affecting which subset of denatured states can form suitable intermolecular bonds and by altering the energetic

  11. Layered Atom Arrangements in Complex Materials

    Energy Technology Data Exchange (ETDEWEB)

    K.E. Sikafus; R.W.Grimes; S.M.Corish; A.R. Cleave; M.Tang; C.R.Stanek; B.P. Uberuaga; J.A.Valdez


    In this report, we develop an atom layer stacking model to describe systematically the crystal structures of complex materials. To illustrate the concepts, we consider a sequence of oxide compounds in which the metal cations progress in oxidation state from monovalent (M{sup 1+}) to tetravalent (M{sup 4+}). We use concepts relating to geometric subdivisions of a triangular atom net to describe the layered atom patterns in these compounds (concepts originally proposed by Shuichi Iida). We demonstrate that as a function of increasing oxidation state (from M{sup 1+} to M{sup 4+}), the layer stacking motifs used to generate each successive structure (specifically, motifs along a 3 symmetry axis), progress through the following sequence: MMO, MO, M{sub r}O, MO{sub r/s}O{sub u/v}, MOO (where M and O represent fully dense triangular atom nets and r/s and u/v are fractions used to describe partially filled triangular atom nets). We also develop complete crystallographic descriptions for the compounds in our oxidation sequence using trigonal space group R{bar 3}.

  12. The bipolar nature of charge resident on supposedly unipolar aerosols (United States)

    O'Leary, M.; Balachadran, W.; Rogueda, P.; Chambers, F.


    Interest in aerosol electrostatic properties for optimisation of drug delivery within the lung has varied over time. The availability of the Dekati Electrostatic Low Pressure Impactor (ELPI) has facilitated several recent papers investigating distributions of aerosol size and charge. The ELPI operates in a similar fashion to conventional impactors fractionating the aerosol population by aerodynamic size. The impactor plates are electrically conducting and connected to electrometers allowing measurement of inherent aerosol charge transferred upon impaction. Results from pMDIs showing varying charge polarity with size have been cited as evidence of the bipolar nature of charge output. Sum charge over an aerosol measured by the ELPI is, however, simply net charge that may be seen to evolve with size. Electrostatic particle capture methods have been used to assess the nature of the charge resident on a pMDI aerosol population demonstrating unipolar output on the ELPI and have shown consistent bipolarity. Net charge output would have been measured as possessing single polarity but would consist of larger magnitude positive and negative components. Even moderate levels of bipolarity render as inherently flawed any attempt to characterise the level of charge on individual aerosol droplets or the entire population based solely on net charge data.

  13. Charges and Fields in a Current-Carrying Wire (United States)

    Redzic, Dragan V.


    Charges and fields in a straight, infinite, cylindrical wire carrying a steady current are determined in the rest frames of ions and electrons, starting from the standard assumption that the net charge per unit length is zero in the lattice frame and taking into account a self-induced pinch effect. The analysis presented illustrates the mutual…

  14. Linear Logic on Petri Nets

    DEFF Research Database (Denmark)

    Engberg, Uffe Henrik; Winskel, Glynn

    This article shows how individual Petri nets form models of Girard's intuitionistic linear logic. It explores questions of expressiveness and completeness of linear logic with respect to this interpretation. An aim is to use Petri nets to give an understanding of linear logic and give some apprai...

  15. Reference Guide Microsoft.NET

    NARCIS (Netherlands)

    Zee M van der; Verspaij GJ; Rosbergen S; IMP; NMD


    Developers, administrators and managers can get more understanding of the .NET technology with this report. They can also make better choices how to use this technology. The report describes the results and conclusions of a study of the usability for the RIVM of this new generation .NET development

  16. Net neutrality and audiovisual services

    NARCIS (Netherlands)

    van Eijk, N.; Nikoltchev, S.


    Net neutrality is high on the European agenda. New regulations for the communication sector provide a legal framework for net neutrality and need to be implemented on both a European and a national level. The key element is not just about blocking or slowing down traffic across communication

  17. Atom Skimmers and Atom Lasers Utilizing Them (United States)

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


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

  18. Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene (United States)

    Sahin, H.; Peeters, F. M.


    The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale.

  19. A Small Universal Petri Net

    Directory of Open Access Journals (Sweden)

    Dmitry A. Zaitsev


    Full Text Available A universal deterministic inhibitor Petri net with 14 places, 29 transitions and 138 arcs was constructed via simulation of Neary and Woods' weakly universal Turing machine with 2 states and 4 symbols; the total time complexity is exponential in the running time of their weak machine. To simulate the blank words of the weakly universal Turing machine, a couple of dedicated transitions insert their codes when reaching edges of the working zone. To complete a chain of a given Petri net encoding to be executed by the universal Petri net, a translation of a bi-tag system into a Turing machine was constructed. The constructed Petri net is universal in the standard sense; a weaker form of universality for Petri nets was not introduced in this work.

  20. Isolating and moving single atoms using silicon nanocrystals (United States)

    Carroll, Malcolm S.


    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.

  1. Clusters distributions on charges and dimensions at ion metal sputtering

    CERN Document Server

    Matveev, V I


    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

  2. Atomic-scale study of the amorphous-to-crystalline phase transition mechanism in GeTe thin films. (United States)

    Mantovan, R; Fallica, R; Mokhles Gerami, A; Mølholt, T E; Wiemer, C; Longo, M; Gunnlaugsson, H P; Johnston, K; Masenda, H; Naidoo, D; Ncube, M; Bharuth-Ram, K; Fanciulli, M; Gislason, H P; Langouche, G; Ólafsson, S; Weyer, G


    The underlying mechanism driving the structural amorphous-to-crystalline transition in Group VI chalcogenides is still a matter of debate even in the simplest GeTe system. We exploit the extreme sensitivity of 57Fe emission Mössbauer spectroscopy, following dilute implantation of 57Mn (T½ = 1.5 min) at ISOLDE/CERN, to study the electronic charge distribution in the immediate vicinity of the 57Fe probe substituting Ge (FeGe), and to interrogate the local environment of FeGe over the amorphous-crystalline phase transition in GeTe thin films. Our results show that the local structure of as-sputtered amorphous GeTe is a combination of tetrahedral and defect-octahedral sites. The main effect of the crystallization is the conversion from tetrahedral to defect-free octahedral sites. We discover that only the tetrahedral fraction in amorphous GeTe participates to the change of the FeGe-Te chemical bonds, with a net electronic charge density transfer of  ~ 1.6 e/a0 between FeGe and neighboring Te atoms. This charge transfer accounts for a lowering of the covalent character during crystallization. The results are corroborated by theoretical calculations within the framework of density functional theory. The observed atomic-scale chemical-structural changes are directly connected to the macroscopic phase transition and resistivity switch of GeTe thin films.

  3. Copper atomic-scale transistors

    Directory of Open Access Journals (Sweden)

    Fangqing Xie


    Full Text Available We investigated copper as a working material for metallic atomic-scale transistors and confirmed that copper atomic-scale transistors can be fabricated and operated electrochemically in a copper electrolyte (CuSO4 + H2SO4 in bi-distilled water under ambient conditions with three microelectrodes (source, drain and gate. The electrochemical switching-on potential of the atomic-scale transistor is below 350 mV, and the switching-off potential is between 0 and −170 mV. The switching-on current is above 1 μA, which is compatible with semiconductor transistor devices. Both sign and amplitude of the voltage applied across the source and drain electrodes (Ubias influence the switching rate of the transistor and the copper deposition on the electrodes, and correspondingly shift the electrochemical operation potential. The copper atomic-scale transistors can be switched using a function generator without a computer-controlled feedback switching mechanism. The copper atomic-scale transistors, with only one or two atoms at the narrowest constriction, were realized to switch between 0 and 1G0 (G0 = 2e2/h; with e being the electron charge, and h being Planck’s constant or 2G0 by the function generator. The switching rate can reach up to 10 Hz. The copper atomic-scale transistor demonstrates volatile/non-volatile dual functionalities. Such an optimal merging of the logic with memory may open a perspective for processor-in-memory and logic-in-memory architectures, using copper as an alternative working material besides silver for fully metallic atomic-scale transistors.

  4. Formation of positron-atom bound states in collisions between Rydberg Ps and neutral atoms

    CERN Document Server

    Swann, A R; Deller, A; Gribakin, G F


    Predicted twenty years ago, positron binding to neutral atoms has not yet been observed experimentally. A new scheme is proposed to detect positron-atom bound states by colliding Rydberg positronium (Ps) with neutral atoms. Estimates of the charge-transfer-reaction cross section are obtained using the first Born approximation for a selection of neutral atom targets and a wide range of incident Ps energies and principal quantum numbers. We also estimate the corresponding Ps ionization cross section. The accuracy of the calculations is tested by comparison with earlier predictions for Ps charge transfer in collisions with hydrogen and antihydrogen. We describe an existing Rydberg Ps beam suitable for producing positron-atom bound states and estimate signal rates based on the calculated cross sections and realistic experimental parameters. We conclude that the proposed methodology is capable of producing such states and of testing theoretical predictions of their binding energies.

  5. 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 lithium-ion batteries (United States)

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


    The stable cycling performance with a high discharge capacity of ∼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 distribution-function (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 Li2MnSiO4 nanoparticles. The XRD patters of the discharged (lithiated) samples exhibit a long-range ordered structure characteristic of the (β) Li2MnSiO4 crystalline phase (space group Pmn21) 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.

  6. High-level Petri Nets

    DEFF Research Database (Denmark)

    High-level Petri nets are now widely used in both theoretical analysis and practical modelling of concurrent systems. The main reason for the success of this class of net models is that they make it possible to obtain much more succinct and manageable descriptions than can be obtained by means...... of low-level Petri nets - while, on the other hand, they still offer a wide range of analysis methods and tools. The step from low-level nets to high-level nets can be compared to the step from assembly languages to modern programming languages with an elaborated type concept. In low-level nets...... there is only one kind of token and this means that the state of a place is described by an integer (and in many cases even by a boolean). In high-level nets each token can carry a complex information/data - which, e.g., may describe the entire state of a process or a data base. Today most practical...

  7. Charge calculation studies done on a single walled carbon nanotube using MOPAC (United States)

    Negi, S.; Bhartiya, Vivek Kumar; Chaturvedi, S.


    Dipole symmetry of induced charges on DWNTs are required for their application as a nanomotor. Earlier a molecular dynamics analysis was performed for a double-walled carbon-nanotube based motor driven by an externally applied sinusoidally varying electric field. One of the ways to get such a system is chemical or end functionalization, which promises to accomplish this specific and rare configuration of the induced charges on the surface of the carbon nanotube (CNT). CNTs are also a promising system for attaching biomolecules for bio-related applications. In an earlier work, ab initio calculations were done to study the electronic and structural properties of the groups -COOH, -OH, -NH2 and -CONH2 functionalized to an (8, 0) SWNT. The systems were shown to have a very stable interaction with the CNTs. The exterior surface of the SWNT is found to be reactive to NH2 (amidogen). In this work, charge calculations are done on a CNT using MOPAC, which is a semi empirical quantum chemistry software package. As a first step, we calculate the effect of NH2 functionalization to a (5,0) SWNT of infinite length. The symmetric charge distribution of the bare SWNT is observed to be disturbed on addition of a single NH2 in the close proximity of the SWNT. A net positive and opposite charge is observed to be induced on the opposite sides of the nanotube circumference, which is, in turn, imperative for the nanomotor applications. The minimum and maximum value of the charge on any atom is observed to increase from - 0.3 to 0.6 and from - 0.3 to - 1.8 electronic charge as compared to the bare SWNT. This fluctuation of the surface charge to larger values than bare CNT, can be attributed to the coulomb repulsion between NH2 and the rest of the charge on the surface which results into minimizing the total energy of the system. No such opposite polarity of charges are observed on adding NH2 to each ring of the SWNT implying addition of a single amidogen to be the most appropriate

  8. High Atom Number in Microsized Atom Traps (United States)


    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

  9. Pro asynchronous programming with .NET

    CERN Document Server

    Blewett, Richard; Ltd, Rock Solid Knowledge


    Pro Asynchronous Programming with .NET teaches the essential skill of asynchronous programming in .NET. It answers critical questions in .NET application development, such as: how do I keep my program responding at all times to keep my users happy how do I make the most of the available hardware how can I improve performanceIn the modern world, users expect more and more from their applications and devices, and multi-core hardware has the potential to provide it. But it takes carefully crafted code to turn that potential into responsive, scalable applications.With Pro Asynchronous Programming

  10. Conformal Nets II: Conformal Blocks (United States)

    Bartels, Arthur; Douglas, Christopher L.; Henriques, André


    Conformal nets provide a mathematical formalism for conformal field theory. Associated to a conformal net with finite index, we give a construction of the `bundle of conformal blocks', a representation of the mapping class groupoid of closed topological surfaces into the category of finite-dimensional projective Hilbert spaces. We also construct infinite-dimensional spaces of conformal blocks for topological surfaces with smooth boundary. We prove that the conformal blocks satisfy a factorization formula for gluing surfaces along circles, and an analogous formula for gluing surfaces along intervals. We use this interval factorization property to give a new proof of the modularity of the category of representations of a conformal net.

  11. 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


    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

  12. CHARGE Association

    Directory of Open Access Journals (Sweden)

    Semanti Chakraborty


    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

  13. Synthesis, passivation and charging of silicon nanocrystals (United States)

    Boer, Elizabeth A.


    Silicon nanocrystals are intriguing from both a fundamental and an applied physics point of view. The efficient room temperature luminescence exhibited by Si nanocrystals (as compared to bulk silicon) and the apparent size-dependent bandgap, of Si nanocrystals are two incompletely explained phenomena. Meanwhile, the applied physicist may take advantage of the optical and electronic properties of small Si structures to build devices not possible with only bulk silicon. In this thesis, nanocrystal samples produced by aerosol techniques were investigated. The aerosol samples were size-classified in the size range of 2-50 nm with a size variation of 15-20%. Conducting tip atomic force microscopy (AFM) was used to manipulate and investigate the samples' charging characteristics. The AFM was used to inject charge into single Si nanocrystals and to observe the dissipation. The charging characteristics of samples made by ion implantation and annealing were also explored. An atomic force microscope was used to locally inject, detect and quantify the amount and location of charge in SiO 2 films containing Si nanocrystals (size ~2-6 nm). By comparison with control samples, charge trapping was shown to be due to nanocrystals and not ion implantation-induced defects in these samples. Two models were developed for quantitative charge imaging with an atomic force microscope, one appropriate for non- contact mode and the other for intermittent contact (tapping) mode imaging. From the models, estimates of the best charge sensitivity of an unbiased standard AFM cantilever were found to be on the order of a few electrons. The models were used to estimate the amount of charge injected in the charging experiments: in typical experiments, on the order of 60 electrons were injected in an isolated Si nanoparticle, and a few hundred electrons were injected in SiO2 films containing Si nanocrystals. Finally, for optical studies, nanocrystal passivation with hydrogen and SiO2 were briefly

  14. Petri Net Tool Overview 1986

    DEFF Research Database (Denmark)

    Jensen, Kurt; Feldbrugge, Frits


    This paper provides an overview of the characteristics of all currently available net based tools. It is a compilation of information provided by tool authors or contact persons. A concise one page overview is provided as well....

  15. Understanding Net Zero Energy Buildings

    DEFF Research Database (Denmark)

    Salom, Jaume; Widén, Joakim; Candanedo, José


    Although several alternative definitions exist, a Net-Zero Energy Building (Net ZEB) can be succinctly described as a grid-connected building that generates as much energy as it uses over a year. The “net-zero” balance is attained by applying energy conservation and efficiency measures...... and by incorporating renewable energy systems. While based on annual balances, a complete description of a Net ZEB requires examining the system at smaller time-scales. This assessment should address: (a) the relationship between power generation and building loads and (b) the resulting interaction with the power grid....... This paper presents and categorizes quantitative indicators suitable to describe both aspects of the building’s performance. These indicators, named LMGI - Load Matching and Grid Interaction indicators, are easily quantifiable and could complement the output variables of existing building simulation tools...

  16. PolicyNet Publication System (United States)

    Social Security Administration — The PolicyNet Publication System project will merge the Oracle-based Policy Repository (POMS) and the SQL-Server CAMP system (MSOM) into a new system with an Oracle...

  17. KM3NeT

    CERN Multimedia

    KM3NeT is a large scale next-generation neutrino telescope located in the deep waters of the Mediterranean Sea, optimized for the discovery of galactic neutrino sources emitting in the TeV energy region.

  18. Net Neutrality: Background and Issues

    National Research Council Canada - National Science Library

    Gilroy, Angele A


    .... The move to place restrictions on the owners of the networks that compose and provide access to the Internet, to ensure equal access and nondiscriminatory treatment, is referred to as "net neutrality...

  19. Petri Nets in Cryptographic Protocols

    DEFF Research Database (Denmark)

    Crazzolara, Federico; Winskel, Glynn


    A process language for security protocols is presented together with a semantics in terms of sets of events. The denotation of process is a set of events, and as each event specifies a set of pre and postconditions, this denotation can be viewed as a Petri net. By means of an example we illustrate...... how the Petri-net semantics can be used to prove security properties....

  20. The Economics of Net Neutrality


    Hahn, Robert W.; Wallsten, Scott


    This essay examines the economics of "net neutrality" and broadband Internet access. We argue that mandating net neutrality would be likely to reduce economic welfare. Instead, the government should focus on creating competition in the broadband market by liberalizing more spectrum and reducing entry barriers created by certain local regulations. In cases where a broadband provider can exercise market power the government should use its antitrust enforcement authority to police anticompetitiv...

  1. Organometallic complexes of graphene: toward atomic spintronics using a graphene web. (United States)

    Avdoshenko, Stas M; Ioffe, Ilya N; Cuniberti, Gianaurelio; Dunsch, Lothar; Popov, Alexey A


    Graphene|metal|ligand systems open a new realm in surface magnetochemistry. We show that by trapping metal atoms in the two-dimensional potential lattice of a graphene-ligand interface it is possible to build a chemical analogue of an optical lattice, a key setup in quantum information and strongly correlated systems. Employing sophisticated first-principles calculations, we studied electronic and dynamic properties of graphene|metal|ligand assemblies and showed that there is a general principle--spin-charge separation in π-d systems--that underlies the possibility of synthesizing and controlling such systems. We find that ligands can work as a local gate to control the properties of trapped metal atoms and can impose bosonic or fermionic character on such atomic nets, depending on the ligand's nature. Remarkably, the magnetization energy in such systems reaches record-high values of ca. 400 meV, which makes the respective magnetic phenomena utilizable at room temperature. Accompanied by spin polarization of the graphene π-conjugated system it leads to spin-valve materials and brings the realization of quantum computing one step closer.

  2. Simultaneous Nanoscale Surface Charge and Topographical Mapping. (United States)

    Perry, David; Al Botros, Rehab; Momotenko, Dmitry; Kinnear, Sophie L; Unwin, Patrick R


    Nanopipettes are playing an increasingly prominent role in nanoscience, for sizing, sequencing, delivery, detection, and mapping interfacial properties. Herein, the question of how to best resolve topography and surface charge effects when using a nanopipette as a probe for mapping in scanning ion conductance microscopy (SICM) is addressed. It is shown that, when a bias modulated (BM) SICM scheme is used, it is possible to map the topography faithfully, while also allowing surface charge to be estimated. This is achieved by applying zero net bias between the electrode in the SICM tip and the one in bulk solution for topographical mapping, with just a small harmonic perturbation of the potential to create an AC current for tip positioning. Then, a net bias is applied, whereupon the ion conductance current becomes sensitive to surface charge. Practically this is optimally implemented in a hopping-cyclic voltammetry mode where the probe is approached at zero net bias at a series of pixels across the surface to reach a defined separation, and then a triangular potential waveform is applied and the current response is recorded. Underpinned with theoretical analysis, including finite element modeling of the DC and AC components of the ionic current flowing through the nanopipette tip, the powerful capabilities of this approach are demonstrated with the probing of interfacial acid-base equilibria and high resolution imaging of surface charge heterogeneities, simultaneously with topography, on modified substrates.

  3. Anomalous atomic volume of alpha-Pu

    DEFF Research Database (Denmark)

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


    We have performed full charge-density calculations for the equilibrium atomic volumes of the alpha-phase light actinide metals using the local density approximation (LDA) and the generalized gradient approximation (GGA). The average deviation between the experimental and the GGA atomic radii is 1.......3%. The comparison between the LDA and GGA results show that the anomalously large atomic volume of alpha-Pu relative to alpha-Np can be ascribed to exchange-correlation effects connected with the presence of low coordinated sites in the structure where the f electrons are close to the onset of localization...

  4. Development of Charge Drain Coatings: Final CRADA Report

    Energy Technology Data Exchange (ETDEWEB)

    Elam, Jeffrey W. [Argonne National Lab. (ANL), Argonne, IL (United States)


    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).

  5. "Bohr's Atomic Model." (United States)

    Willden, Jeff


    "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…

  6. 26 CFR 1.904(f)-3 - Allocation of net operating losses and net capital losses. (United States)


    ... 26 Internal Revenue 9 2010-04-01 2010-04-01 false Allocation of net operating losses and net....904(f)-3 Allocation of net operating losses and net capital losses. For rules relating to the allocation of net operating losses and net capital losses, see § 1.904(g)-3T. ...

  7. 29 CFR 4204.13 - Net income and net tangible assets tests. (United States)


    ... 29 Labor 9 2010-07-01 2010-07-01 false Net income and net tangible assets tests. 4204.13 Section....13 Net income and net tangible assets tests. (a) General. The criteria under this section are that either— (1) Net income test. The purchaser's average net income after taxes for its three most recent...

  8. PubChem atom environments. (United States)

    Hähnke, Volker D; Bolton, Evan E; Bryant, Stephen H


    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

  9. Observing Atomic Collapse Resonances in Artificial Nuclei on Graphene (United States)


    Recent- ly subcritical Coulomb behavior (i.e., where Z < Zc and atomic collapse resonances are absent) was observed for charged impurities in graphene...impurities. Here we report the observation of supercritical Coulomb behavior in atomically-fabricated “artificial nuclei” assembled on the STM, thus al- lowing creation of supercritical Coulomb potentials from subcritical charge elements. STM spectroscopy was used to observe the

  10. 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)


    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.

  11. Asymptotics for Two-dimensional Atoms

    DEFF Research Database (Denmark)

    Nam, Phan Thanh; Portmann, Fabian; Solovej, Jan Philip


    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....

  12. Teach us atom structure

    Energy Technology Data Exchange (ETDEWEB)

    Lim, Suh Yeon


    This book is written to teach atom structure in very easy way. It is divided into nine chapters, which indicates what is the components of matter? when we divide matter continuously, it becomes atom, what did atom look like? particles comprised of matter is not only atom, discover of particles comprised of atom, symbol of element, various radiation, form alchemy to nuclear transmutation, shape of atom is evolving. It also has various pictures in each chapters to explain easily.

  13. Playing pinball with atoms. (United States)

    Saedi, Amirmehdi; van Houselt, Arie; van Gastel, Raoul; Poelsema, Bene; Zandvliet, Harold J W


    We demonstrate the feasibility of controlling an atomic scale mechanical device by an external electrical signal. On a germanium substrate, a switching motion of pairs of atoms is induced by electrons that are directly injected into the atoms with a scanning tunneling microscope tip. By precisely controlling the tip current and distance we make two atom pairs behave like the flippers of an atomic-sized pinball machine. This atomic scale mechanical device exhibits six different configurations.

  14. TOPICAL REVIEW: Highly charged ions (United States)

    Gillaspy, J. D.


    This paper reviews some of the fundamental properties of highly charged ions, the methods of producing them (with particular emphasis on table-top devices), and their use as a tool for both basic science and applied technology. Topics discussed include: charge dependence and scaling laws along isoelectronic or isonuclear sequences (for wavefunction size or Bohr radius, ionization energy, dipole transition energy, relativistic fine structure, hyperfine structure, Zeeman effect, Stark effect, line intensities, linewidths, strength of parity violation, etc), changes in angular momentum coupling schemes, selection rules, interactions with surfaces, electron-impact ionization, the electron beam ion trap (EBIT), ion accelerators, atomic reference data, cosmic chronometers, laboratory x-ray astrophysics, vacuum polarization, solar flares, ion implantation, ion lithography, ion microprobes (SIMS and x-ray microscope), nuclear fusion diagnostics, nanotechnology, quantum computing, cancer therapy and biotechnology.

  15. TimeNET Optimization Environment

    Directory of Open Access Journals (Sweden)

    Christoph Bodenstein


    Full Text Available In this paper a novel tool for simulation-based optimization and design-space exploration of Stochastic Colored Petri nets (SCPN is introduced. The working title of this tool is TimeNET Optimization Environment (TOE. Targeted users of this tool are people modeling complex systems with SCPNs in TimeNET who want to find parameter sets that are optimal for a certain performance measure (fitness function. It allows users to create and simulate sets of SCPNs and to run different optimization algorithms based on parameter variation. The development of this tool was motivated by the need to automate and speed up tests of heuristic optimization algorithms to be applied for SCPN optimization. A result caching mechanism is used to avoid recalculations.

  16. Power-Law Distributions in a Two-sided Market and Net Neutrality


    Deng, Xiaotie; Feng, Zhe; Papadimitriou, Christos H.


    "Net neutrality" often refers to the policy dictating that an Internet service provider (ISP) cannot charge content providers (CPs) for delivering their content to consumers. Many past quantitative models designed to determine whether net neutrality is a good idea have been rather equivocal in their conclusions. Here we propose a very simple two-sided market model, in which the types of the consumers and the CPs are {\\em power-law distributed} --- a kind of distribution known to often arise p...

  17. Nuclear polarizability of helium isotopes in atomic transitions


    Pachucki, K.; Moro, A. M.


    We estimate the nuclear polarizability correction to atomic transition frequencies in various helium isotopes. This effect is non-negligible for high precision tests of quantum electrodynamics or accurate determination of the nuclear charge radius from spectroscopic measurements in helium atoms and ions. In particular, it amounts to $28(3)$ kHz for 1S-2S transition in 4He+.

  18. Space-charge dynamics in ultra-cold ion bunches (United States)

    Scholten, Robert; Murphy, Dene; Speirs, Rory; Thompson, Daniel; Sparkes, Benjamin; McCulloch, Andrew


    Cold ion sources based on photoionisation of laser cooled atoms provide a unique system for investigating Coulomb interactions within complex charged particle bunches. Space-charge driven expansion in charged particle beams is of critical importance for applications including electron and ion microscopy, mass spectrometry, synchrotrons and x-ray free electron lasers, and in electron diffraction where space-charge effects constrain the capacity to obtain diffraction information. Self-field effects are often difficult to observe because of thermal diffusion with traditional sources. Cold atom sources produce ions with temperatures of a few mK, such that subtle space-charge effects are apparent. We illustrate the capabilities through detailed investigation of a complex ion bunch shape, showing collective behaviour including high density caustics and shockwave structures arising from long-range interactions between small charge bunches.

  19. Atom Wavelike Nature Solved Mathematically (United States)

    Sven, Charles


    Like N/S poles of a magnet the strong force field surrounding, confining the nucleus exerts an equal force [noted by this author] driving electrons away from the attraction of positively charged protons force fields in nucleus -- the mechanics for wavelike nature of electron. Powerful forces corral closely packed protons within atomic nucleus with a force that is at least a million times stronger than proton's electrical attraction that binds electrons. This then accounts for the ease of electron manipulation in that electron is already pushed away by the very strong atomic N/S force field; allowing electrons to drive photons when I strike a match. Ageless atom's electron requirements, used to drive light/photons or atom bomb, without batteries, must be supplied from a huge, external, super high frequency, super-cooled source, undetected by current technology, one that could exist 14+ billion years without degradation -- filling a limitless space prior to Big Bang. Using only replicable physics, I show how our Universe emanated from that event.

  20. Implementing NetScaler VPX

    CERN Document Server

    Sandbu, Marius


    An easy-to-follow guide with detailed step-by step-instructions on how to implement the different key components in NetScaler, with real-world examples and sample scenarios.If you are a Citrix or network administrator who needs to implement NetScaler in your virtual environment to gain an insight on its functionality, this book is ideal for you. A basic understanding of networking and familiarity with some of the different Citrix products such as XenApp or XenDesktop is a prerequisite.

  1. Net4Care PHMR Library

    DEFF Research Database (Denmark)


    The Net4Care PHMR library contains a) A GreenCDA approach for constructing a data object representing a PHMR document: SimpleClinicalDocument, and b) A Builder which can produce a XML document representing a valid Danish PHMR (following the MedCom profile) document from the SimpleClinicalDocument......The Net4Care PHMR library contains a) A GreenCDA approach for constructing a data object representing a PHMR document: SimpleClinicalDocument, and b) A Builder which can produce a XML document representing a valid Danish PHMR (following the MedCom profile) document from the Simple...

  2. Pro DLR in NET 4

    CERN Document Server

    Wu, Chaur


    Microsoft's Dynamic Language Runtime (DLR) is a platform for running dynamic languages such as Ruby and Python on an equal footing with compiled languages such as C#. Furthermore, the runtime is the foundation for many useful software design and architecture techniques you can apply as you develop your .NET applications. Pro DLR in .NET 4 introduces you to the DLR, showing how you can use it to write software that combines dynamic and static languages, letting you choose the right tool for the job. You will learn the core DLR components such as LINQ expressions, call sites, binders, and dynami

  3. Hierarchies in Coloured Petri Nets

    DEFF Research Database (Denmark)

    Huber, Peter; Jensen, Kurt; Shapiro, Robert M.


    The paper shows how to extend Coloured Petri Nets with a hierarchy concept. The paper proposes five different hierarchy constructs, which allow the analyst to structure large CP-nets as a set of interrelated subnets (called pages). The paper discusses the properties of the proposed hierarchy...... constructs, and it illustrates them by means of two examples. The hierarchy constructs can be used for theoretical considerations, but their main use is to describe and analyse large real-world systems. All of the hierarchy constructs are supported by the editing and analysis facilities in the CPN Palette...

  4. Photoionization of a Statistic Atom by Ultrashort Wavelet Pulses (United States)

    Astapenko, V. A.; Ionichev, E. Yu.; Yakovets, A. V.


    Photoionization of atoms by ultrashort electromagnetic wavelet pulses is investigated within the framework of a statistical model. Integral representations of the total probability of atom ionization are obtained within the time over which the pulse acts. It is shown that the dependence of this probability on the pulse duration in the considered case is bell-shaped. The wavelet pulse duration at which the maximum photoionization probability is reached is determined for different charges of atomic nuclii.

  5. Distributed polarizabilities using the topological theory of atoms in molecules (United States)

    Ángyán, János G.; Jansen, Georg; Loss, Michel; Hättig, Christof; Heß, Bernd A.


    Distributed atom—atom multipolar polarizabilities have been calculated at the coupled perturbed Hartree-Fock (CPHF) level, using Bader's topological theory to partition the molecular charge density into atomic domains. The proposed scheme applies without difficulty to molecules of arbitrary shape and symmetry and maintains a remarkable stability of the individual atomic polarizability components with respect to basis set extension, exemplified by the molecules CO, H 2O, NH 3 and BF 3.

  6. Multiply-negatively charged aluminium clusters and fullerenes

    Energy Technology Data Exchange (ETDEWEB)

    Walsh, Noelle


    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.)

  7. Interaction of Charged Patchy Protein Models with Like-Charged Polyelectrolyte Brushes. (United States)

    Yigit, Cemil; Kanduč, Matej; Ballauff, Matthias; Dzubiella, Joachim


    We study the adsorption of charged patchy particle models (CPPMs) on a thin film of a like-charged and dense polyelectrolyte (PE) brush (of 50 monomers per chain) by means of implicit-solvent, explicit-salt Langevin dynamics computer simulations. Our previously introduced set of CPPMs embraces well-defined one- and two-patched spherical globules, each of the same net charge and (nanometer) size, with mono- and multipole moments comparable to those of small globular proteins. We focus on electrostatic effects on the adsorption far away from the isoelectric point of typical proteins, i.e., where charge regulation plays no role. Despite the same net charge of the brush and globule, we observe large binding affinities up to tens of the thermal energy, kBT, which are enhanced by decreasing salt concentration and increasing charge of the patch(es). Our analysis of the distance-resolved potentials of mean force together with a phenomenological description of all leading interaction contributions shows that the attraction is strongest at the brush surface, driven by multipolar, Born (self-energy), and counterion-release contributions, dominating locally over the monopolar and steric repulsions.

  8. Multiplicity of atomic reconfigurations in an electrochemical Pb single-atom transistor (United States)

    Xie, F.-Q.; Lin, X.-H.; Gross, A.; Evers, F.; Pauly, F.; Schimmel, Th.


    One focus of nanoelectronics research is to exploit the physical limits in size and energy efficiency. Here, we demonstrate a device in the form of a fully metallic atomic-scale transistor based on a lead (Pb) single-atom quantum point contact. The atomic configuration of the point contact determines the conductance of the Pb atomic-scale transistor. The conductance multiplicity of the Pb single-atom transistor has been confirmed by performing switching between an electrically nonconducting "off-state" and conducting "on-states" at 1 G0( G0=2 e2/h , where e is the electron charge, and h Planck's constant), 2.0 G0, 3.0 G0, 1.5 G0, 2.4 G0, 2.7 G0, 2.8 G0, and 5.4 G0, respectively. Our density-functional calculations for various ideal Pb single-atom contacts explain the atomic-configuration-related conductance multiplicity of the Pb single-atom transistor. The performance of the Pb single-atom transistors indicates that both the signatures of atomic valence and conductance quantization play roles in electron transport and bistable reconfiguration. The bistable reconfiguration of the electrode tips is an underlying mechanism in the switching of the Pb atomic-scale transistors. The absolute value of the electrochemical potential applied to the gate electrode is less than 30 mV. This merit suggests Pb [besides silver (Ag)] atomic-scale transistors as potential candidates for the development of electronic circuits with low power consumption. The dimension of the switching unit in the Pb single-atom transistor is in the range of 1 nm, which is much smaller than the projected scaling limit of the gate lengths in silicon transistors (5 nm). Therefore, the metallic single-atom transistors may provide perspectives for electronic applications beyond silicon.

  9. D.NET case study

    International Development Research Centre (IDRC) Digital Library (Canada)


    developing products, marketing tools and building capacity of the grass root telecentre workers. D.Net recognized that it had several ideas worth developing into small interventions that would make big differences, but resource constraints were a barrier for scaling-up these initiatives. More demands, limited resources.

  10. Surgery for GEP-NETs

    DEFF Research Database (Denmark)

    Knigge, Ulrich; Hansen, Carsten Palnæs


    Surgery is the only treatment that may cure the patient with gastroentero-pancreatic (GEP) neuroendocrine tumours (NET) and neuroendocrine carcinomas (NEC) and should always be considered as first line treatment if R0/R1 resection can be achieved. The surgical and interventional procedures for GEP...

  11. Net Neutrality in the Netherlands

    NARCIS (Netherlands)

    van Eijk, N.


    The Netherlands is among the first countries that have put specific net neutrality standards in place. The decision to implement specific regulation was influenced by at least three factors. The first was the prevailing social and academic debate, partly due to developments in the United States. The

  12. Complexity Metrics for Workflow Nets

    DEFF Research Database (Denmark)

    Lassen, Kristian Bisgaard; van der Aalst, Wil M.P.


    Process modeling languages such as EPCs, BPMN, flow charts, UML activity diagrams, Petri nets, etc.\\ are used to model business processes and to configure process-aware information systems. It is known that users have problems understanding these diagrams. In fact, even process engineers and system...

  13. Control the fear atomic

    Energy Technology Data Exchange (ETDEWEB)

    Park, Jong Gwan [I and Book, Seoul (Korea, Republic of)


    This book has a lot of explanation of nuclear energy with articles. Their titles are the bad man likes atomic, the secret of atom, nuclear explosion, NPT?, the secret of uranium fuel rod, nuclear power plant vs nuclear bomb, I hate atomic, keep plutonium in control, atomic in peace and find out alternative energy.

  14. a Search for Fractionally Charged Particles. (United States)

    Milner, Richard Gerard

    An ion-source and a charge spectrometer have been built which make it possible to search in solid stable matter for particles with non-integral charge. The ion -source uses a beam of magnetically analyzed 30 keV Ar('+) ions to sputter the sample in an ultra high vacuum environment. The charge spectrometer comprises a 3 MV Pelletron tandem accelerator followed by a 0.2% resolution electrostatic analysis system and a (DELTA)E-E detector system. The entire apparatus has been constructed to be independent of mass over a mass range of 0.2 GeV/c('2) to 250 GeV/c('2). It is assumed that the fractionally charged particle is able to bind an electron. A search has been carried out in samples of niobium and tungsten for fractionally charged particles (FCP) with fractional charge modulo 1/3. In particular, we have looked for Z = N + 1/3 ; N = 0,1... and Z = N + 2/3; N = 0,1. Upper limits have been obtained for the FCP concentration per target atom. These upper limits vary between 1 x 10(' -16) and 3 x 10('--9) depending on the material searched and the charge state examined. Some interesting events have been seen. These are FCP candidates, but they can also be explained as improbable integrally charged events.

  15. Screened Charge Model in the Treatment of Electrostatic Interactions (United States)

    Wang, Bo; Leverentz, Hannah; Truhlar, Donald


    Partial atomic charges play an important role in molecular simulations of complex systems, and they are widely used to compute the electrostatic interactions in various methods. We propose a screened charge model to include charge penetration and screening effects in electrostatic modeling. In the screened charge model, the atomic charge density of an atom in a molecule is represented by a spherical smeared charge plus a point charge at the nucleus. The new model is illustrated for the electronically embedded combined quantum mechanical and molecular mechanical (QM/MM) calculations and for the electrostatically embedded many-body (EE-MB) method. For a test set of 40 complexes, the mean unsigned error of QM/MM electrostatic interactions between QM and MM regions is reduced from 8.1 to 2.8 kcal/mol and that for QM/MM induction interactions from 1.9 to 1.4 kcal/mol. In a test of five water hexamers, the mean unsigned error of the EE-MB binding energies of the clusters is decreased by a factor of 2 at both the pairwise additive (PA) and three-body (3B) levels. Moreover, we have found that the charges derived by fitting electrostatic potentials with the screened charge method are less sensitive to the positions of the fitting points, and the quality of the fit to the electrostatics is improved.

  16. Resonant quantum transitions in trapped antihydrogen atoms. (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


    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. Caught in the Net: Perineuronal Nets and Addiction

    Directory of Open Access Journals (Sweden)

    Megan Slaker


    Full Text Available Exposure to drugs of abuse induces plasticity in the brain and creates persistent drug-related memories. These changes in plasticity and persistent drug memories are believed to produce aberrant motivation and reinforcement contributing to addiction. Most studies have explored the effect drugs of abuse have on pre- and postsynaptic cells and astrocytes; however, more recently, attention has shifted to explore the effect these drugs have on the extracellular matrix (ECM. Within the ECM are unique structures arranged in a net-like manner, surrounding a subset of neurons called perineuronal nets (PNNs. This review focuses on drug-induced changes in PNNs, the molecules that regulate PNNs, and the expression of PNNs within brain circuitry mediating motivation, reward, and reinforcement as it pertains to addiction.

  18. Relativistic calculations of screening parameters and atomic radii of neutral atoms (United States)

    Guerra, M.; Amaro, P.; Santos, J. P.; Indelicato, P.


    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.

  19. Army Net Zero Prove Out. Army Net Zero Training Report (United States)


    sensors were strategically placed throughout the installation by magnetically attaching them to water main valve stems. The sensors check sound...Recycle Wrap  Substitutes for Packaging Materials  Re-Use of Textiles and Linens  Setting Printers to Double-Sided Printing Net Zero Waste...can effectively achieve source reduction. Clean and Re-Use Shop Rags - Shop rags represent a large textile waste stream at many installations. As a

  20. Army Net Zero Prove Out. Net Zero Waste Best Practices (United States)


    Anaerobic Digesters – Although anaerobic digestion is not a new technology and has been used on a large-scale basis in wastewater treatment , and has been used on a large-scale basis in wastewater treatment , the use of the technology should be demonstrated with other...approaches can be used for cardboard and cellulose -based packaging materials. This approach is in line with the Net Zero Waste hierarchy in terms of

  1. Charge transfer in ultracold gases via Feshbach resonances (United States)

    Gacesa, Marko; Côté, Robin


    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.

  2. Quantum Chemical Topology: Knowledgeable atoms in peptides (United States)

    Popelier, Paul L. A.


    The need to improve atomistic biomolecular force fields remains acute. Fortunately, the abundance of contemporary computing power enables an overhaul of the architecture of current force fields, which typically base their electrostatics on fixed atomic partial charges. We discuss the principles behind the electrostatics of a more realistic force field under construction, called QCTFF. At the heart of QCTFF lies the so-called topological atom, which is a malleable box, whose shape and electrostatics changes in response to a changing environment. This response is captured by a machine learning method called Kriging. Kriging directly predicts each multipole moment of a given atom (i.e. the output) from the coordinates of the nuclei surrounding this atom (i.e. the input). This procedure yields accurate interatomic electrostatic energies, which form the basis for future-proof progress in force field design.

  3. Production and detection of cold antihydrogen atoms

    CERN Multimedia

    Amoretti, M; Bonomi, G; Bouchta, A; Bowe, P; Carraro, C; Cesar, C L; Charlton, M; Collier, M; Doser, Michael; Filippini, V; Fine, K S; Fontana, A; Fujiwara, M C; Funakoshi, R; Genova, P; Hangst, J S; Hayano, R S; Holzscheiter, M H; Jørgensen, L V; Lagomarsino, V; Landua, Rolf; Landua, Rolf; Lindelöf, D; Lodi-Rizzini, E; Macri, M; Madsen, N; Manuzio, G; Marchesotti, M; Montagna, P; Pruys, H S; Regenfus, C; Riedler, P; Rochet, J; Rotondi, A; Rouleau, G; Testera, G; Van der Werf, D P; Variola, A; Watson, T L; CERN. Geneva


    A theoretical underpinning of the standard model of fundamental particles and interactions is CPT invariance, which requires that the laws of physics be invariant under the combined discrete operations of charge conjugation, parity and time reversal. Antimatter, the existence of which was predicted by Dirac, can be used to test the CPT theorem experimental investigations involving comparisons of particles with antiparticles are numerous. Cold atoms and anti-atoms, such as hydrogen and anti-hydrogen, could form the basis of a new precise test, as CPT invariance implies that they must have the same spectrum. Observations of antihydrogen in small quantities and at high energies have been reported at the European Organization for Nuclear Research (CERN) and at Fermilab, but were not suited to precision comparison measurements. Here we demonstrate the production of antihydrogen atoms at very low energy by mixing trapped antiprotons and positrons in a cryogenic environment. The neutral anti-atoms have been detected...

  4. Experimental charge density from electron microscopic maps. (United States)

    Wang, Jimin


    The charge density (CD) distribution of an atom is the difference per unit volume between the positive charge of its nucleus and the distribution of the negative charges carried by the electrons that are associated with it. The CDs of the atoms in macromolecules are responsible for their electrostatic potential (ESP) distributions, which can now be visualized using cryo-electron microscopy at high resolution. CD maps can be recovered from experimental ESP density maps using the negative Laplacian operation. CD maps are easier to interpret than ESP maps because they are less sensitive to long-range electrostatic effects. An ESP-to-CD conversion involves multiplication of amplitudes of structure factors as Fourier transforms of these maps in reciprocal space by 1/d2 , where d is the resolution of reflections. In principle, it should be possible to determine the charges carried by the individual atoms in macromolecules by comparing experimental CD maps with experimental ESP maps. © 2017 The Protein Society.

  5. Inequalities in purchase of mosquito nets and willingness to pay for insecticide-treated nets in Nigeria: Challenges for malaria control interventions

    Directory of Open Access Journals (Sweden)

    Hanson Kara


    Full Text Available Abstract Objective To explore the equity implications of insecticide-treated nets (ITN distribution programmes that are based on user charges. Methods A questionnaire was used to collect information on previous purchase of untreated nets and hypothetical willingness to pay (WTP for ITNs from a random sample of householders. A second survey was conducted one month later to collect information on actual purchases of ITNs. An economic status index was used for characterizing inequity. Major findings The lower economic status quintiles were less likely to have previously purchased untreated nets and also had a lower hypothetical and actual WTP for ITNs. Conclusion ITN distribution programmes need to take account of the diversity in WTP for ITNs if they are to ensure equity in access to the nets. This could form part of the overall poverty reduction strategy.

  6. Atomic coordination reflects peptide immunogenicity

    Directory of Open Access Journals (Sweden)

    Georgios S.E. Antipas


    Full Text Available We demonstrated that the immunological identity of variant peptides may be accurately predicted on the basis of atomic coordination of both unprotonated and protonated tertiary structures, provided that the structure of the native peptide (index is known. The metric which was discovered to account for this discrimination is the coordination difference between the variant and the index; we also showed that increasing coordination difference in respect to the index was correlated to a correspondingly weakening immunological outcome of the variant. Additionally, we established that this metric quickly seizes to operate beyond the peptide scale, e.g. over a coordination shell inclusive of atoms up to a distance of 7 Å away from the peptide or over the entire pMHC-TCR complex. Analysis of molecular orbital interactions over a range of formal charges further revealed that the N-terminus of the agonists was always able to sustain a stable ammonium (NH3+ group which was consistently absent in antagonists. We deem that the presence of NH3+ constitutes a secondary observable with a biological consequence, signifying a change in T cell activation. While our analysis of protonated structures relied on the quantum chemical relaxation of the H species, the results were consistent over a wide range of peptide charge and spin polarization conditions.

  7. HANPP Collection: Human Appropriation of Net Primary Productivity as a Percentage of Net Primary Productivity (United States)

    National Aeronautics and Space Administration — The Human Appropriation of Net Primary Productivity (HANPP) as a Percentage of Net Primary Productivity (NPP) portion of the Human Appropriation of Net Primary...

  8. Hydrodynamic characteristics of plane netting used for aquaculture net cages in uniform current

    National Research Council Canada - National Science Library



      The hydrodynamic characteristics of polyethylene (PE) netting and chain link wire netting with different types of twine diameter and mesh size for aquaculture net cages were examined by experiments in a flume tank...

  9. Microfabricated Waveguide Atom Traps.

    Energy Technology Data Exchange (ETDEWEB)

    Jau, Yuan-Yu [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)


    A nanoscale , microfabricated waveguide structure can in - principle be used to trap atoms in well - defined locations and enable strong photon-atom interactions . A neutral - atom platform based on this microfabrication technology will be prealigned , which is especially important for quantum - control applications. At present, there is still no reported demonstration of evanescent - field atom trapping using a microfabricated waveguide structure. We described the capabilities established by our team for future development of the waveguide atom - trapping technology at SNL and report our studies to overcome the technical challenges of loading cold atoms into the waveguide atom traps, efficient and broadband optical coupling to a waveguide, and the waveguide material for high - power optical transmission. From the atomic - physics and the waveguide modeling, w e have shown that a square nano-waveguide can be utilized t o achieve better atomic spin squeezing than using a nanofiber for first time.

  10. Atomic and molecular manipulation

    CERN Document Server

    Mayne, Andrew J


    Work with individual atoms and molecules aims to demonstrate that miniaturized electronic, optical, magnetic, and mechanical devices can operate ultimately even at the level of a single atom or molecule. As such, atomic and molecular manipulation has played an emblematic role in the development of the field of nanoscience. New methods based on the use of the scanning tunnelling microscope (STM) have been developed to characterize and manipulate all the degrees of freedom of individual atoms and molecules with an unprecedented precision. In the meantime, new concepts have emerged to design molecules and substrates having specific optical, mechanical and electronic functions, thus opening the way to the fabrication of real nano-machines. Manipulation of individual atoms and molecules has also opened up completely new areas of research and knowledge, raising fundamental questions of "Optics at the atomic scale", "Mechanics at the atomic scale", Electronics at the atomic scale", "Quantum physics at the atomic sca...

  11. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J


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

  12. Calculation of the electrostatic potentials at the nuclei in the point-charge approximation

    Energy Technology Data Exchange (ETDEWEB)

    Maksic, Z.B.; Rupnik, K.


    It is shown that the concept of atomic charge in molecules is a useful tool in studying electrostatic potentials at the nuclei which in turn are closely related to a number of molecular properties. Calculations executed on a selected set of widely different compounds provide extensive evidence that the semiempirical SCC-MO (self-consistent charge) atomic charges are equally successful in this respect as the ab initio DZ ones.

  13. Isolated unit tests in .Net


    Haukilehto, Tero


    In this thesis isolation in unit testing is studied to get a precise picture of the isolation frameworks available for .Net environment. At the beginning testing is discussed in theory with the benefits and the problems it may have been linked with. The theory includes software development in general in connection with testing. Theory of isolation is also described before the actual isolation frameworks are represented. Common frameworks are described in more detail and comparable informa...

  14. Atom Probe Tomography of Geomaterials (United States)

    Parman, S. W.; Diercks, D.; Gorman, B.; Cooper, R. F.


    From the electron microprobe to the secondary ion microprobe to laser-ablation ICP-MS, steady improvements in the spatial resolution and detection limits of geochemical micro-analysis have been central to generating new discoveries. Atom probe tomography (APT) is a relatively new technology that promises nm-scale spatial resolution (in three dimensions) with ppm level detection limits. The method is substantially different from traditional beam-based (electron, ion, laser) methods. In APT, the sample is shaped (usually with a dual-beam FIB) into a needle with typical dimensions of 1-2 μm height and 100-200 nm diameter. Within the atom probe, the needle is evaporated one atom (ideally) at a time by a high electric field (ten's of V per square nm at the needle tip). A femtosecond laser (12 ps pulse width) is used to assist in evaporating non-conducting samples. The two-dimensional detector locates where the atom was released from the needle's surface and so can reconstruct the positions of all detected atoms in three dimensions. It also records the time of flight of the ion, which is used to calculate the mass/charge ratio of the ion. We will discuss our results analyzing a range of geologic materials. In one case, naturally occurring platinum group alloys (PGA) from the Josephine Ophiolite have been imaged. Such alloys are of interest as recorders of the Os heterogeneity of the mantle [1,2]. Optimal ablation was achieved with a laser power of 120-240 pJ and laser pulse rates 500 kHz. Runs were stopped after 10 million atoms were imaged. An example analysis is: Pt 61(1), Fe 26.1(9), Rh 1.20(4), Ir 7.0(7), Ni 2.65(8), Ru 0.20(9), Cu 1.22(8), Co 0.00029(5). Values are in atomic %; values in parentheses are one-sigma standard deviations on five separate needles from the same FIB lift-out, which was 30 μm long. Assuming the sample is homogenous over the 30 μm from which the needle was extracted, the analyses suggest relative errors for major elements below 5% and for

  15. Scintillation Detectors for Charged Particles and Photons

    CERN Document Server

    Lecoq, P


    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 Basic detector principles and scintillator requirements Interaction of ionizing radiation with scintillator material Important scint...

  16. AFM characterization of protein net formation on a fibrous medium

    Directory of Open Access Journals (Sweden)

    Assis O.B.G.


    Full Text Available Lysozyme protein net is set on a glass fiber support using the self-assembly technique. Enzymatic film formation is followed by surface imaging via atomic force microscopy (AFM. Change in roughness as a function of deposition time is used as an indirect indicator of film formation. The objective was to form a protein film that would have no effect on the permeability of the medium, aiming at its application as a bioactive membrane or reactor suitable for bacteria and chemical interactions in aqueous media.

  17. Geometry-dependent atomic multipole models for the water molecule. (United States)

    Loboda, O; Millot, C


    Models of atomic electric multipoles for the water molecule have been optimized in order to reproduce the electric potential around the molecule computed by ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set. Different models of increasing complexity, from atomic charges up to models containing atomic charges, dipoles, and quadrupoles, have been obtained. The geometry dependence of these atomic multipole models has been investigated by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For several models, the atomic multipole components have been fitted as a function of the geometry by a Taylor series of fourth order in monomer coordinate displacements.

  18. Quantum dynamics of charge state in silicon field evaporation

    Directory of Open Access Journals (Sweden)

    Elena P. Silaeva


    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. Quantum dynamics of charge state in silicon field evaporation

    Energy Technology Data Exchange (ETDEWEB)

    Silaeva, Elena P.; Uchida, Kazuki; Watanabe, Kazuyuki, E-mail: [Department of Physics, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku, Tokyo 162-8601 (Japan)


    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.

  20. Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model. (United States)

    Wang, Bo; Truhlar, Donald G


    Tuned and balanced redistributed charge schemes have been developed for modeling the electrostatic fields of bonds that are cut by a quantum mechanical-molecular mechanical boundary in combined quantum mechanical and molecular mechanical (QM/MM) methods. First, the charge is balanced by adjusting the charge on the MM boundary atom to conserve the total charge of the entire QM/MM system. In the balanced smeared redistributed charge (BSRC) scheme, the adjusted MM boundary charge is smeared with a smearing width of 1.0 Å and is distributed in equal portions to the midpoints of the bonds between the MM boundary atom and the MM atoms bonded to it; in the balanced redistributed charge-2 (BRC2) scheme, the adjusted MM boundary charge is distributed as point charges in equal portions to the MM atoms that are bonded to the MM boundary atom. The QM subsystem is capped by a fluorine atom that is tuned to reproduce the sum of partial atomic charges of the uncapped portion of the QM subsystem. The new aspect of the present study is a new way to carry out the tuning process; in particular, the CM5 charge model, rather than the Mulliken population analysis applied in previous studies, is used for tuning the capping atom that terminates the dangling bond of the QM region. The mean unsigned error (MUE) of the QM/MM deprotonation energy for a 15-system test suite of deprotonation reactions is 2.3 kcal/mol for the tuned BSRC scheme (TBSRC) and 2.4 kcal/mol for the tuned BRC2 scheme (TBRC2). As was the case for the original tuning method based on Mulliken charges, the new tuning method performs much better than using conventional hydrogen link atoms, which have an MUE on this test set of about 7 kcal/mol. However, the new scheme eliminates the need to use small basis sets, which can be problematic, and it allows one to be more consistent by tuning the parameters with whatever basis set is appropriate for applications. (Alternatively, since the tuning parameters and partial charges

  1. Atomic Parity Violation Overview and Perspectives

    CERN Document Server

    CERN. Geneva. Audiovisual Unit


    Optical experiments have demonstrated cases in which mirror symmetry in stable atoms is broken during absorption or emission of light. Such results are in conflict with standard electromagnetic (EM) theory, but can be explained within the unified electroweak theory. Their interpretation is based on exchanges of virtual weak neutral Z_0 bosons between the electrons and the atomic nucleus. These effects were predicted to increase in heavy atoms a little faster than the cube of the atomic number. Moreover, in a highly forbidden transition, like the 6S-7S transition in cesium, the EM interaction is suppressed, leaving the Z_0 exchange a chance to show up. For achieving the determination of the Cs nucleus weak charge, Q_W(Cs), the basic experimental parameter playing in Z_0, exchange the same role as the nuclear charge in the Coulomb interaction, both experimental and theoretical hurdles had to be overcome: first, the excitation and detection of an atomic line with a transition rate about 10^{14} times less than a...

  2. Spectral Analysis of Moderately Charged Rare-Gas Atoms

    Directory of Open Access Journals (Sweden)

    Jorge Reyna Almandos


    Full Text Available This article presents a review concerning the spectral analysis of several ions of neon, argon, krypton and xenon, with impact on laser studies and astrophysics that were mainly carried out in our collaborative groups between Argentina and Brazil during many years. The spectra were recorded from the vacuum ultraviolet to infrared regions using pulsed discharges. Semi-empirical approaches with relativistic Hartree–Fock and Dirac-Fock calculations were also included in these investigations. The spectral analysis produced new classified lines and energy levels. Lifetimes and oscillator strengths were also calculated.

  3. 78 FR 27472 - Notice of Passenger Facility Charge (PFC) Approvals and Disapprovals (United States)


    ... PFC approvals and disapprovals under the provisions of the Aviation Safety and Capacity Expansion Act... checkpoint modification. Friction measuring equipment. Runway 20 resealing. East public ramp expansion... Amended estimatd estimated Amendment No. city, state approved date approved net approved net charge exp...

  4. Event hierarchies in DanNet

    DEFF Research Database (Denmark)

    Pedersen, Bolette Sandford; Nimb, Sanni


    Artiklen omhandler udarbejdelsen af et verbumshierarki i det leksikalsk-semantiske ordnet, DanNet.......Artiklen omhandler udarbejdelsen af et verbumshierarki i det leksikalsk-semantiske ordnet, DanNet....

  5. The Uniframe .Net Web Service Discovery Service

    National Research Council Canada - National Science Library

    Berbeco, Robert W


    Microsoft .NET allows the creation of distributed systems in a seamless manner Within NET small, discrete applications, referred to as Web services, are utilized to connect to each other or larger applications...

  6. Long Term RadNet Quality Data (United States)

    U.S. Environmental Protection Agency — This RadNet Quality Data Asset includes all data since initiation and when ERAMS was expanded to become RadNet, name changed to reflect new mission. This includes...

  7. Possible consequences of regionally based bundled payments for diabetic amputations for safety net hospitals in Texas. (United States)

    Newhall, Karina; Stone, David; Svoboda, Ryan; Goodney, Philip


    Ongoing health reform in the United States encourages quality-based reimbursement methods such as bundled payments for surgery. The effect of such changes on high-risk procedures is unknown, especially at safety net hospitals. This study quantified the burden of diabetes-related amputation and the potential financial effect of bundled payments at safety net hospitals in Texas. We performed a cross-sectional analysis of diabetic amputation burden and charges using publically available data from Centers for Medicare and Medicaid and the Texas Department of Health from 2008 to 2012. Using hospital referral region (HRR)-level analysis, we categorized the proportion of safety net hospitals within each region as very low (0%-9%), low (10%-20%), average (20%-33%), and high (>33%) and compared amputation rates across regions using nonparametric tests of trend. We then used charge data to create reimbursement rates based on HRR to estimate financial losses. We identified 51 adult hospitals as safety nets in Texas. Regions varied in the proportion of safety net hospitals from 0% in Victoria to 65% in Harlingen. Among beneficiaries aged >65, amputation rates correlated to the proportion of safety net hospitals in each region; for example, patients in the lowest quartile of safety net had a yearly rate of 300 amputations per 100,000 beneficiaries, whereas those in the highest quartile had a yearly rate of 472 per 100,000 (P = .007). Charges for diabetic amputation-related admissions varied almost 200-fold, from $5000 to $1.4 million. Using reimbursement based on HRR to estimate a bundled payment, we noted net losses would be higher at safety net vs nonsafety net hospitals ($180 million vs $163 million), representing a per-hospital loss of $1.6 million at safety nets vs $700,000 at nonsafety nets (P amputations in Texas. Changes to traditional payment models should account for the disproportionate burden of high-risk procedures performed by these hospitals. Copyright © 2016

  8. Applied atomic and collision physics special topics

    CERN Document Server

    Massey, H S W; Bederson, Benjamin


    Applied Atomic Collision Physics, Volume 5: Special Topics deals with topics on applications of atomic collisions that were not covered in the first four volumes of the treatise. The book opens with a chapter on ultrasensitive chemical detectors. This is followed by separate chapters on lighting, magnetohydrodynamic electrical power generation, gas breakdown and high voltage insulating gases, thermionic energy converters, and charged particle detectors. Subsequent chapters deal with the operation of multiwire drift and proportional chambers and streamer chambers and their use in high energy p

  9. Atom capture by nanotube and scaling anomaly

    CERN Document Server

    Giri, Pulak Ranjan


    The existence of bound state of the polarizable neutral atom in the inverse square potential created by the electric field of single walled charged carbon nanotube (SWNT) is shown to be theoretically possible. The consideration of inequivalent boundary conditions due to self-adjoint extensions lead to this nontrivial bound state solution. It is also shown that the scaling anomaly is responsible for the existence of bound state. Binding of the polarizable atoms in the coupling constant interval \\eta^2\\in[0,1) may be responsible for the smearing of the edge of steps in quantized conductance, which has not been considered so far in literature.

  10. Atomic data for controlled fusion research

    Energy Technology Data Exchange (ETDEWEB)

    Barnett, C.F.; Ray, J.A.; Ricci, E.; Wilker, M.I.; McDaniel, E.W.; Thomas, E.W.; Gilbody, H.B.


    Presented is an evaluated graphical and tabular compilation of atomic and molecular cross sections of interest to controlled thermonuclear research. The cross sections are tabulated and graphed as a function of energy for collision processes involving heavy particles, electrons, and photons with atoms and ions. Also included are sections on data for particle penetration through macroscopic matter, particle transport properties, particle interactions with surfaces, and pertinent charged particle nuclear cross sections and reaction rates. In most cases estimates have been made of the data accuracy.

  11. PsychoNet: a psycholinguistc commonsense ontology


    Mohtasseb, Haytham; Ahmed, Amr


    Ontologies have been widely accepted as the most advanced knowledge representation model. This paper introduces PsychoNet, a new knowledgebase that forms the link between psycholinguistic taxonomy, existing in LIWC, and its semantic textual representation in the form of commonsense semantic ontology, represented by ConceptNet. The integration of LIWC and ConceptNet and the added functionalities facilitate employing ConceptNet in psycholinguistic studies. Furthermore, it simplifies utilization...

  12. Atomic vapor density monitor

    Energy Technology Data Exchange (ETDEWEB)

    Sewall, N.; Harris, W.; Beeler, R.; Wooldridge, J.; Chen, H.L.


    This report presents information on the Atomic Vapor Density Monitor (AVDM) system that measures the density of a vapor by measuring the absorption of light from a swept-wavelength laser that passes through an atomic vapor stream.

  13. Performance of photo-sensors for KM3NeT

    NARCIS (Netherlands)

    Hasankiadeh, Q. Dorosti; Kavatsyuk, O.; Löhner, H.; Peek, H.; Steijger, J.


    The future deep-sea neutrino telescope of multi cubic-km size, KM3NeT, has been designed for an efficient search for high energy neutrinos originating from galactic and extragalactic sources. The detection principle relies on the measurement of Cherenkov light emitted from relativistic charged

  14. 47 CFR 32.7250 - Provision for deferred operating income taxes-net. (United States)


    ... Accounts § 32.7250 Provision for deferred operating income taxes—net. (a) This account shall be charged or credited, as appropriate, with contra entries recorded to the following accounts for income tax expense... 47 Telecommunication 2 2010-10-01 2010-10-01 false Provision for deferred operating income taxes...

  15. 78 FR 72451 - Net Investment Income Tax (United States)


    ... Revenue Service 26 CFR Part 1 RIN 1545-BL74 Net Investment Income Tax AGENCY: Internal Revenue Service...). These regulations provide guidance on the computation of net investment income. The regulations affect... lesser of: (A) The individual's net investment income for such taxable year, or (B) the excess (if any...

  16. 47 CFR 69.302 - Net investment. (United States)


    ... 47 Telecommunication 3 2010-10-01 2010-10-01 false Net investment. 69.302 Section 69.302... Apportionment of Net Investment § 69.302 Net investment. (a) Investment in Accounts 2001, 1220 and Class B Rural...) Investment in Accounts 2002, 2003 and to the extent such inclusions are allowed by this Commission, Account...

  17. 47 CFR 65.450 - Net income. (United States)


    ... 47 Telecommunication 3 2010-10-01 2010-10-01 false Net income. 65.450 Section 65.450... OF RETURN PRESCRIPTION PROCEDURES AND METHODOLOGIES Exchange Carriers § 65.450 Net income. (a) Net income shall consist of all revenues derived from the provision of interstate telecommunications services...

  18. 47 CFR 65.500 - Net income. (United States)


    ... 47 Telecommunication 3 2010-10-01 2010-10-01 false Net income. 65.500 Section 65.500... OF RETURN PRESCRIPTION PROCEDURES AND METHODOLOGIES Interexchange Carriers § 65.500 Net income. The net income methodology specified in § 65.450 shall be utilized by all interexchange carriers that are...

  19. NetBeans IDE 8 cookbook

    CERN Document Server

    Salter, David


    If you're a Java developer of any level using NetBeans and want to learn how to get the most out of NetBeans, then this book is for you. Learning how to utilize NetBeans will provide a firm foundation for your Java application development.

  20. Characterizing behavioural congruences for Petri nets

    DEFF Research Database (Denmark)

    Nielsen, Mogens; Priese, Lutz; Sassone, Vladimiro


    We exploit a notion of interface for Petri nets in order to design a set of net combinators. For such a calculus of nets, we focus on the behavioural congruences arising from four simple notions of behaviour, viz., traces, maximal traces, step, and maximal step traces, and from the corresponding...

  1. 27 CFR 4.37 - Net contents. (United States)


    ... the volume of wine within the container, except that the following tolerances shall be allowed: (1... THE TREASURY LIQUORS LABELING AND ADVERTISING OF WINE Labeling Requirements for Wine § 4.37 Net contents. (a) Statement of net contents. The net contents of wine for which a standard of fill is...

  2. Atomic Spectra Database (ASD) (United States)

    SRD 78 NIST Atomic Spectra Database (ASD) (Web, free access)   This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The NIST Atomic Spectroscopy Data Center has carried out these critical compilations.

  3. Playing Pinball with Atoms

    NARCIS (Netherlands)

    Saedi, A.; van Houselt, Arie; van Gastel, Raoul; Poelsema, Bene; Zandvliet, Henricus J.W.


    We demonstrate the feasibility of controlling an atomic scale mechanical device by an external electrical signal. On a germanium substrate, a switching motion of pairs of atoms is induced by electrons that are directly injected into the atoms with a scanning tunneling microscope tip. By precisely

  4. Charged Domain Walls


    Campanelli, L.; Cea, P.; Fogli, G. L.; Tedesco, L.


    In this paper we investigate Charged Domain Walls (CDW's), topological defects that acquire surface charge density $Q$ induced by fermion states localized on the walls. The presence of an electric and magnetic field on the walls is also discussed. We find a relation in which the value of the surface charge density $Q$ is connected with the existence of such topological defects.

  5. Charge stripe structure in FeTe

    Energy Technology Data Exchange (ETDEWEB)

    Kawashima, Y., E-mail: [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)


    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.

  6. Electron Charged Graphite-based Hydrogen Storage Material

    Energy Technology Data Exchange (ETDEWEB)

    Dr. Chinbay Q. Fan; D Manager


    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.

  7. The influence of charge and the distribution of charge in the polar region of phospholipids on the activity of UDP-glucuronosyltransferase. (United States)

    Zakim, D; Eibl, H


    Studies of the mechanism of lipid-induced regulation of the microsomal enzyme UDP-glucuronosyltransferase have been extended by examining the influence of charge within the polar region on the ability of lipids to activate delipidated pure enzyme. The effects of net negative charge, of charge separation in phosphocholine, and of the distribution of charge in the polar region of lipids were studied using the GT2p isoform isolated from pig liver. Prior experiments have shown that lipids with net negative charge inhibit the enzyme (Zakim, D., Cantor, M., and Eibl, H. (1988) J. Biol. Chem. 263, 5164-5169). The current experiments show that the extent of inhibition on a molar basis increases as the net negative charge increases from -1 to -2. The inhibitory effect of negatively charged lipids is on the functional state of the enzyme and is not due to electrostatic repulsion of negatively charged substrates of the enzyme. Although the inhibitory effect of net negative charge is removed when negative charge is balanced by a positive charge due to a quaternary nitrogen, neutrality of the polar region is not a sufficient condition for activation of the enzyme. In addition to a balance of charge between Pi and the quaternary nitrogen, the distance between the negative and positive charges and the orientation of the dipole created by them are critical for activation of GT2p. The negative and positive charges must be separated by the equivalent of three -CH2- groups for optimal activation by a lipid. Shortening this distance by one -CH2- unit leads to a lipid that is ineffective in activating the enzyme. Reversal of the orientation of the dipole in which the negative charge is on the polymethylene side of the lipid-water interface and the positive charge extends into water also produces a lipid that is not effective for activating GT2p. On the other hand, lipids with phosphoserine as the polar region, which has the "normal" P-N distance but carries a net negative charge, do

  8. NET 40 Generics Beginner's Guide

    CERN Document Server

    Mukherjee, Sudipta


    This is a concise, practical guide that will help you learn Generics in .NET, with lots of real world and fun-to-build examples and clear explanations. It is packed with screenshots to aid your understanding of the process. This book is aimed at beginners in Generics. It assumes some working knowledge of C# , but it isn't mandatory. The following would get the most use out of the book: Newbie C# developers struggling with Generics. Experienced C++ and Java Programmers who are migrating to C# and looking for an alternative to other generic frameworks like STL and JCF would find this book handy.

  9. The Net Reclassification Index (NRI)

    DEFF Research Database (Denmark)

    Pepe, Margaret S.; Fan, Jing; Feng, Ziding


    The Net Reclassification Index (NRI) is a very popular measure for evaluating the improvement in prediction performance gained by adding a marker to a set of baseline predictors. However, the statistical properties of this novel measure have not been explored in depth. We demonstrate the alarming...... marker is proven to erroneously yield a positive NRI. Some insight into this phenomenon is provided. Since large values for the NRI statistic may simply be due to use of poorly fitting risk models, we suggest caution in using the NRI as the basis for marker evaluation. Other measures of prediction...

  10. Atomization characteristics of a prefilming airblast atomizer (United States)

    Hayashi, Shigeru; Koito, Atsushi; Hishiki, Manabu


    The size distribution of water test sprays generated by a prefilming airblast atomizer used for aeroengines was measured in swirling and non-swirling flows with the well established laser scattering particle sizing technique. Atomizing air velocity (or pressure difference) was varied in a range wider than the conditions of actual engines. The Sauter Mean Diameter (SMD) decreased at approximately a 1.5 power of the atomizing air velocity, being a higher velocity index than the previously reported values of 1 to 1.2. It was unexpectedly found that the effect of the liquid/air flow ratio was small. Since swirling flow increased the SMD at lower air velocities yet decreased it at higher ones, it is suggested that the reverse flow near the nozzle pintle adversely affects atomization.

  11. Single atom electrochemical and atomic analytics (United States)

    Vasudevan, Rama

    In the past decade, advances in electron and scanning-probe based microscopies have led to a wealth of imaging and spectroscopic data with atomic resolution, yielding substantial insight into local physics and chemistry in a diverse range of systems such as oxide catalysts, multiferroics, manganites, and 2D materials. However, typical analysis of atomically resolved images is limited, despite the fact that image intensities and distortions of the atoms from their idealized positions contain unique information on the physical and chemical properties inherent to the system. Here, we present approaches to data mine atomically resolved images in oxides, specifically in the hole-doped manganite La5/8Ca3/8MnO3, on epitaxial films studied by in-situ scanning tunnelling microscopy (STM). Through application of bias to the STM tip, atomic-scale electrochemistry is demonstrated on the manganite surface. STM images are then further analyzed through a suite of algorithms including 2D autocorrelations, sliding window Fourier transforms, and others, and can be combined with basic thermodynamic modelling to reveal relevant physical and chemical descriptors including segregation energies, existence and strength of atomic-scale diffusion barriers, surface energies and sub-surface chemical species identification. These approaches promise to provide tremendous insights from atomically resolved functional imaging, can provide relevant thermodynamic parameters, and auger well for use with first-principles calculations to yield quantitative atomic-level chemical identification and structure-property relations. This research was sponsored by the Division of Materials Sciences and Engineering, BES, DOE. Research was conducted at the Center for Nanophase Materials Sciences, which also provided support and is a DOE Office of Science User Facility.

  12. Space Charge Effects

    CERN Document Server

    Ferrario, M.; Palumbo, L.


    The space charge forces are those generated directly by the charge distribution, with the inclusion of the image charges and currents due to the interaction of the beam with a perfectly conducting smooth pipe. Space charge forces are responsible for several unwanted phenomena related to beam dynamics, such as energy loss, shift of the synchronous phase and frequency , shift of the betatron frequencies, and instabilities. We will discuss in this lecture the main feature of space charge effects in high-energy storage rings as well as in low-energy linacs and transport lines.

  13. Research in Dense Plasma Atomic Physics. (United States)


    a strongly coupled neon plasma.3 However, ion correlations were neglected in these approaches. A self - consistent set of Schrodinger - Poisson ...attention on * the solution to the time-independent Schrodinger equation with a self - consistent charge density. For calculations of atomic properties the...a system of equations that must be solved self - consistently . The electrostatic potential is given by the Poisson equation, V(r) - Z 2 ford e r (2

  14. Multilevel Atomic Coherent States and Atomic Holomorphic Representation (United States)

    Cao, Chang-Qi; Haake, Fritz


    The notion of atomic coherent states is extended to the case of multilevel atom collective. Based on atomic coherent states, a holomorphic representation for atom collective states and operators is defined. An example is given to illustrate its application.

  15. An improved limit on the charge of antihydrogen from stochastic acceleration

    CERN Document Server

    Ahmadi, M; Bertsche, W; Butler, E; Capra, A; Carruth, C; Cesar, C L; Charlton, M; Charman, A E; Eriksson, S; Evans, L T; Evetts, N; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Gutierrez, A; Hangst, J S; Hardy, W N; Hayden, M E; Isaac, C A; Ishida, A; Jones, S A; Jonsell, S; Kurchaninov, L; Madsen, N; Maxwell, D; McKenna, J T K; Menary, S; Michan, J M; Momose, T; Munich, J J; Nolan, P; Olchanski, K; Olin, A; Povilus, A; Pusa, P; Rasmussen, C Ø; Robicheaux, F; Sacramento, R L; Sameed, M; Sarid, E; Silveira, D M; So, C; Tharp, T D; Thompson, R I; van der Werf, D P; Wurtele, J S; Zhmoginov, A I


    Antimatter continues to intrigue physicists because of its apparent absence in the observable Universe. Current theory requires that matter and antimatter appeared in equal quantities after the Big Bang, but the Standard Model of particle physics offers no quantitative explanation for the apparent disappearance of half the Universe. It has recently become possible to study trapped atoms of antihydrogen to search for possible, as yet unobserved, differences in the physical behaviour of matter and antimatter. Here we consider the charge neutrality of the antihydrogen atom. By applying stochastic acceleration to trapped antihydrogen atoms, we determine an experimental bound on the antihydrogen charge, Qe, of |Q| < 0.71 parts per billion (one standard deviation), in which e is the elementary charge. This bound is a factor of 20 less than that determined from the best previous measurement of the antihydrogen charge. The electrical charge of atoms and molecules of normal matter is known to be no greater than...

  16. Electrodynamics of Radiating Charges

    Directory of Open Access Journals (Sweden)

    Øyvind Grøn


    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.

  17. Effect of Protein Charge on the Generation of Aggregation-Prone Conformers

    NARCIS (Netherlands)

    Broersen, K.; Weijers, M.; Groot, de J.; Hamer, R.J.; Jongh, de H.H.J.


    This study describes how charge modification affects aggregation of ovalbumin, thereby distinguishing the role of conformational and electrostatic stability in the process. Ovalbumin variants were engineered using chemical methylation or succinylation to obtain a range of protein net charge from -1

  18. Effect of protein charge on the generation of aggregation-prone conformers

    NARCIS (Netherlands)

    Broersen, K.; Weijers, M.; Groot,; Hamer, R.J.; Jongh,


    This study describes how charge modification affects aggregation of ovalbumin, thereby distinguishing the role of conformational and electrostatic stability in the process. Ovalbumin variants were engineered using chemical methylation or succinylation to obtain a range of protein net charge from -1

  19. Limit on the electric charge of antihydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Capra, A., E-mail:; Amole, C. [York University, Department of Physics and Astronomy (Canada); Ashkezari, M. D. [Simon Fraser University, Department of Physics (Canada); Baquero-Ruiz, M. [University of California at Berkeley, Department of Physics (United States); Bertsche, W. [University of Manchester, School of Physics and Astronomy (United Kingdom); Butler, E. [Imperial College, Centre for Cold Matter (United Kingdom); Cesar, C. L. [Universidade Federal do Rio de Janeiro, Instituto de Física (Brazil); Charlton, M.; Eriksson, S. [Swansea University, Department of Physics, College of Science (United Kingdom); Fajans, J. [University of California at Berkeley, Department of Physics (United States); Friesen, T. [University of Calgary, Department of Physics and Astronomy (Canada); Fujiwara, M. C.; Gill, D. R. [TRIUMF (Canada); Gutierrez, A. [University of British Columbia, Department of Physics and Astronomy (Canada); Hangst, J. S. [CERN, Physics Department (Switzerland); Hardy, W. N. [University of British Columbia, Department of Physics and Astronomy (Canada); Hayden, M. E. [Simon Fraser University, Department of Physics (Canada); Isaac, C. A. [Swansea University, Department of Physics, College of Science (United Kingdom); Jonsell, S. [Stockholm University, Department of Physics (Sweden); Kurchaninov, L. [TRIUMF (Canada); and others


    The ALPHA collaboration has successfully demonstrated the production and the confinement of cold antihydrogen, H̅. An analysis of trapping data allowed a stringent limit to be placed on the electric charge of the simplest antiatom. Charge neutrality of matter is known to a very high precision, hence a neutrality limit of H̅ provides a test of CPT invariance. The experimental technique is based on the measurement of the deflection of putatively charged H̅ in an electric field. The tendency for trapped H̅ atoms to be displaced by electrostatic fields is measured and compared to the results of a detailed simulation of H̅ dynamics in the trap. An extensive survey of the systematic errors was performed, and this work focuses on those due to the silicon vertex detector, which is the device used to determine the H̅ annihilation position. The limit obtained on the charge of the H̅ atom is Q = (−1.3 ± 1.8 ± 0.4) × 10{sup −8}, representing the first precision measurement with H̅ [1].

  20. Resonant quantum transitions in trapped antihydrogen atoms

    CERN Document Server

    Amole, C; 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


    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 measured1 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 state2, 3 of antihydrogen atoms so as to induce magnetic resonance transitions between hyperfine levels of the positronic ground state. We used resonant microwave...

  1. Long range intermolecular forces in triatomic systems: connecting the atom-diatom and atom-atom-atom representations


    Cvitas, Marko T.; Soldan, Pavel; Hutson, Jeremy M.


    The long-range forces that act between three atoms are analysed in both atom-diatom and atom-atom-atom representations. Expressions for atom-diatom dispersion coefficients are obtained in terms of 3-body nonadditive coefficients. The anisotropy of atom-diatom C_6 dispersion coefficients arises primarily from nonadditive triple-dipole and quadruple-dipole forces, while pairwise-additive forces and nonadditive triple-dipole and dipole-dipole-quadrupole forces contribute significantly to atom-di...

  2. -Net Approach to Sensor -Coverage

    Directory of Open Access Journals (Sweden)

    Fusco Giordano


    Full Text Available Wireless sensors rely on battery power, and in many applications it is difficult or prohibitive to replace them. Hence, in order to prolongate the system's lifetime, some sensors can be kept inactive while others perform all the tasks. In this paper, we study the -coverage problem of activating the minimum number of sensors to ensure that every point in the area is covered by at least sensors. This ensures higher fault tolerance, robustness, and improves many operations, among which position detection and intrusion detection. The -coverage problem is trivially NP-complete, and hence we can only provide approximation algorithms. In this paper, we present an algorithm based on an extension of the classical -net technique. This method gives an -approximation, where is the number of sensors in an optimal solution. We do not make any particular assumption on the shape of the areas covered by each sensor, besides that they must be closed, connected, and without holes.

  3. NETS - Danish participation. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Alsen, S. (Grontmij - Carl Bro, Glostrup (Denmark)); Theel, C. (Baltic Sea Solutions, Holeby (Denmark))


    Within the NICe-funded project 'Nordic Environmental Technology Solutions (NETS)' a new type of networking at the Nordic level was organized in order to jointly exploit the rapidly growing market potential in the environmental technology sector. The project aimed at increased and professionalized commercialization of Nordic Cleantech in energy and water business segments through 1) closer cooperation and joint marketing activities, 2) a website, 3) cleantech product information via brochures and publications 4) and participating in relevant trade fairs and other industry events. Facilitating business-to-business activities was another core task for the NETS project partners from Norway, Sweden, Finland and Denmark with the aim to encourage total solutions for combined Cleantech system offers. The project has achieved to establish a Cleantech register of 600 Nordic Cleantech companies, a network of 86 member enterprises, produced several publications and brochures for direct technology promotion and a website for direct access to company profiles and contact data. The project partners have attended 14 relevant international Cleantech trade fairs and conferences and facilitated business-to-business contacts added by capacity building offers through two company workshops. The future challenge for the project partners and Nordic Cleantech will be to coordinate the numerous efforts within the Nordic countries in order to reach concerted action and binding of member companies for reliable services, an improved visibility and knowledge exchange. With Cleantech's growing market influence and public awareness, the need to develop total solutions is increasing likewise. Marketing efforts should be encouraged cross-sectional and cross-border among the various levels of involved actors from both the public and the private sector. (au)

  4. A script to highlight hydrophobicity and charge on protein surfaces

    Directory of Open Access Journals (Sweden)

    Dominique eHagemans


    Full Text Available The composition of protein surfaces determines both affinity and specificity of protein-protein interactions. Matching of hydrophobic contacts and charged groups on both sites of the interface are crucial to ensure specificity. Here, we propose a highlighting scheme, YRB, which highlights both hydrophobicity and charges in protein structures. YRB highlighting visualises hydrophobicity by highlighting all carbon atoms that are not bound to nitrogen and oxygen atoms. The charged oxygens of glutamate and aspartate are highlighted red and the charged nitrogens of arginine and lysine are highlighted blue. For a set of representative examples, we demonstrate that YRB highlighting intuitively visualises segments on protein surfaces that contribute to specificity in protein-protein interfaces, including Hsp90/co-chaperone complexes, SNARE complex and a transmembrane domain. We provide YRB highlighting in form of a script that runs using the software PyMOL.

  5. Tutorial on Atomic Oxygen Effects and Contamination (United States)

    Miller, Sharon K.


    Atomic oxygen is the most predominant specie in low Earth orbit (LEO) and is contained in the upper atmosphere of many other planetary bodies. Formed by photo-dissociation of molecular oxygen, it is highly reactive and energetic enough to break chemical bonds on the surface of many materials and react with them to form either stable or volatile oxides. The extent of the damage for spacecraft depends a lot on how much atomic oxygen arrives at the surface, the energy of the atoms, and the reactivity of the material that is exposed to it. Oxide formation can result in shrinkage, cracking, or erosion which can also result in changes in optical, thermal, or mechanical properties of the materials exposed. The extent of the reaction can be affected by mechanical loading, temperature, and other environmental components such as ultraviolet radiation or charged particles. Atomic oxygen generally causes a surface reaction, but it can scatter under coatings and into crevices causing oxidation much farther into a spacecraft surface or structure than would be expected. Contamination can also affect system performance. Contamination is generally caused by arrival of volatile species that condense on spacecraft surfaces. The volatiles are typically a result of outgassing of materials that are on the spacecraft. Once the volatiles are condensed on a surface, they can then be fixed on the surface by ultraviolet radiation andor atomic oxygen reaction to form stable surface contaminants that can change optical and thermal properties of materials in power systems, thermal systems, and sensors. This tutorial discusses atomic oxygen erosion and contaminate formation, and the effect they have on typical spacecraft materials. Scattering of atomic oxygen, some effects of combined environments and examples of effects of atomic oxygen and contamination on spacecraft systems and components will also be presented.

  6. Single atom microscopy. (United States)

    Zhou, Wu; Oxley, Mark P; Lupini, Andrew R; Krivanek, Ondrej L; Pennycook, Stephen J; Idrobo, Juan-Carlos


    We show that aberration-corrected scanning transmission electron microscopy operating at low accelerating voltages is able to analyze, simultaneously and with single atom resolution and sensitivity, the local atomic configuration, chemical identities, and optical response at point defect sites in monolayer graphene. Sequential fast-scan annular dark-field (ADF) imaging provides direct visualization of point defect diffusion within the graphene lattice, with all atoms clearly resolved and identified via quantitative image analysis. Summing multiple ADF frames of stationary defects produce images with minimized statistical noise and reduced distortions of atomic positions. Electron energy-loss spectrum imaging of single atoms allows the delocalization of inelastic scattering to be quantified, and full quantum mechanical calculations are able to describe the delocalization effect with good accuracy. These capabilities open new opportunities to probe the defect structure, defect dynamics, and local optical properties in 2D materials with single atom sensitivity.

  7. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J


    This series describes selected advances in the area of atomic spectroscopy. It is primarily intended for the reader who has a background in atmoic spectroscopy; suitable to the novice and expert. Although a widely used and accepted method for metal and non-metal analysis in a variety of complex samples, Advances in Atomic Spectroscopy covers a wide range of materials. Each Chapter will completely cover an area of atomic spectroscopy where rapid development has occurred.

  8. High precision spectroscopy of pionic and antiprotonic atoms; Spectroscopie de precision des atomes pioniques et antiprotoniques

    Energy Technology Data Exchange (ETDEWEB)

    El-Khoury, P


    The study of exotic atoms, in which an orbiting electron of a normal atom is replaced by a negatively charged particle ({pi}{sup -}, {mu}{sup -}, p, {kappa}{sup -}, {sigma}{sup -},...) may provide information on the orbiting particle and the atomic nucleus, as well as on their interaction. In this work, we were interested in pionic atoms ({pi}{sup -14} N) on the one hand in order to determine the pion mass with high accuracy (4 ppm), and on the other hand in antiprotonic atoms (pp-bar) in order to study the strong nucleon-antinucleon interaction at threshold. In this respect, a high-resolution crystal spectrometer was coupled to a cyclotron trap which provides a high stop density for particles in gas targets at low pressure. Using curved crystals, an extended X-ray source could be imaged onto the detector. Charge-Coupled Devices were used as position sensitive detectors in order to measure the Bragg angle of the transition to a high precision. The use of gas targets resolved the ambiguity owing to the number of K electrons for the value of the pion mass, and, for the first time, strong interaction shift and broadening of the 2p level in antiprotonic hydrogen were measured directly. (author)

  9. Contractor Software Charges

    National Research Council Canada - National Science Library

    Granetto, Paul


    .... Examples of computer software costs that contractors charge through indirect rates are material management systems, security systems, labor accounting systems, and computer-aided design and manufacturing...

  10. Charged particle traps physics and techniques of charged particle field confinement

    CERN Document Server

    Major, Fouad G; Werth, Günther


    This book provides an introduction and guide to modern advances in charged particle (and antiparticle) confinement by electromagnetic fields. Confinement in different trap geometries, the influence of trap imperfections, classical and quantum mechanical description of the trapped particle motion, different methods of ion cooling to low temperatures, and non-neutral plasma properties (including Coulomb crystals) are the main subjects. They form the basis of such applications of charged particle traps as high-resolution optical and microwave spectroscopy, mass spectrometry, atomic clocks, and, potentially, quantum computing

  11. Application and Theory of Petri Nets

    DEFF Research Database (Denmark)

    This volume contains the proceedings of the 13th International Conference onApplication and Theory of Petri Nets, held in Sheffield, England, in June 1992. The aim of the Petri net conferences is to create a forum for discussing progress in the application and theory of Petri nets. Typically....... Balbo and W. Reisig, 18 submitted papers, and seven project papers. The submitted papers and project presentations were selectedby the programme committee and a panel of referees from a large number of submissions....

  12. Are You Neutral About Net Neutrality (United States)


    Information Resources Management College National Defense University Are You Neutral About Net Neutrality ? A presentation for Systems & uses Verizon FiOS for phone, TV, and internet service 3 Agenda Net Neutrality —Through 2 Lenses Who Are the Players & What Are They Saying...Medical Treatment Mini-Case Studies Updates Closing Thoughts 4 Working Definitions of Net Neutrality "Network Neutrality" is the concept that

  13. Texture Based Image Analysis With Neural Nets (United States)

    Ilovici, Irina S.; Ong, Hoo-Tee; Ostrander, Kim E.


    In this paper, we combine direct image statistics and spatial frequency domain techniques with a neural net model to analyze texture based images. The resultant optimal texture features obtained from the direct and transformed image form the exemplar pattern of the neural net. The proposed approach introduces an automated texture analysis applied to metallography for determining the cooling rate and mechanical working of the materials. The results suggest that the proposed method enhances the practical applications of neural nets and texture extraction features.

  14. Explicitly correlated wave function for a boron atom

    CERN Document Server

    Puchalski, Mariusz; Pachucki, Krzysztof


    We present results of high-precision calculations for a boron atom's properties using wave functions expanded in the explicitly correlated Gaussian basis. We demonstrate that the well-optimized 8192 basis functions enable a determination of energy levels, ionization potential, and fine and hyperfine splittings in atomic transitions with nearly parts per million precision. The results open a window to a spectroscopic determination of nuclear properties of boron including the charge radius of the proton halo in the $^8$B nucleus.

  15. Direct detection of antihydrogen atoms using a BGO crystal

    Energy Technology Data Exchange (ETDEWEB)

    Nagata, Y. [Department of Applied Physics, Tokyo University of Agriculture and Technology, 2-24-16 Naka-cho, Koganei-shi, 184-8588 Tokyo (Japan); Atomic Physics Research Unit, RIKEN, 2-1 Hirosawa, Wako-shi, 351-0198 Saitama (Japan); Kuroda, N., E-mail: [Institute of Physics, University of Tokyo, 3-8-1 Komaba, Meguro-ku, 153-8902 Tokyo (Japan); Atomic Physics Research Unit, RIKEN, 2-1 Hirosawa, Wako-shi, 351-0198 Saitama (Japan); Ohtsuka, M. [Institute of Physics, University of Tokyo, 3-8-1 Komaba, Meguro-ku, 153-8902 Tokyo (Japan); Leali, M.; Lodi-Rizzini, E.; Mascagna, V. [Dipartimento di Ingegneria dell' Informazione, Universitá di Brescia, Brescia 25133 (Italy); Istituto Nazionale di Fisica Nucleare, Gruppo Collegato di Brescia, Brescia 25133 (Italy); Tajima, M.; Torii, H.A. [Institute of Physics, University of Tokyo, 3-8-1 Komaba, Meguro-ku, 153-8902 Tokyo (Japan); Atomic Physics Research Unit, RIKEN, 2-1 Hirosawa, Wako-shi, 351-0198 Saitama (Japan); Zurlo, N. [Dipartimento di Ingegneria dell' Informazione, Universitá di Brescia, Brescia 25133 (Italy); Istituto Nazionale di Fisica Nucleare, Gruppo Collegato di Brescia, Brescia 25133 (Italy); Matsuda, Y. [Institute of Physics, University of Tokyo, 3-8-1 Komaba, Meguro-ku, 153-8902 Tokyo (Japan); Atomic Physics Research Unit, RIKEN, 2-1 Hirosawa, Wako-shi, 351-0198 Saitama (Japan); Venturelli, L. [Dipartimento di Ingegneria dell' Informazione, Universitá di Brescia, Brescia 25133 (Italy); Istituto Nazionale di Fisica Nucleare, Gruppo Collegato di Brescia, Brescia 25133 (Italy); Yamazaki, Y. [Atomic Physics Research Unit, RIKEN, 2-1 Hirosawa, Wako-shi, 351-0198 Saitama (Japan)


    The ASACUSA collaboration has developed a detector consisting of a large size BGO crystal to detect an atomic antihydrogen beam, and performed the direct detection of antihydrogen atoms. Energy spectra from antihydrogen annihilation on the BGO crystal are discussed in comparison to simulation results from the GEANT4 toolkit. Background mainly originating from cosmic rays were strongly suppressed by analyzing the energy deposited in the BGO and requiring a multiplicity of charged pions. Thus antihydrogen events were identified.

  16. Simultaneous current-, force- and work function measurement with atomic resolution


    Herz, Markus; Schiller, Christian H.; Giessibl, Franz J.; Mannhart, Jochen


    The local work function of a surface determines the spatial decay of the charge density at the Fermi level normal to the surface. Here, we present a method that enables simultaneous measurements of local work function and tip-sample forces. A combined dynamic scanning tunneling microscope and atomic force microscope is used to measure the tunneling current between an oscillating tip and the sample in real time as a function of the cantilever's deflection. Atomically resolved work function mea...

  17. Plasmon excitations in the dimers formed by atom chains (United States)

    Xue, Hong-jie; Hao, Da-peng; Zhang, Ming; Wang, Xiao-mei


    Based on the linear response theory in the random-phase approximation and the free-electron gas model, we study the plasmon excitations in the dimers formed by atom chains. With the help of energy absorption spectrum and charge distribution, the evolutions of longitudinal and transverse plasmon, and the effect of the system parameters such as size, atomic separation and electron filling on plasmon are obtained. In addition, the dipole, quadrupole, end and central plasmon are observed.

  18. Factors associated with mosquito net use by individuals in households owning nets in Ethiopia

    Directory of Open Access Journals (Sweden)

    Graves Patricia M


    Full Text Available Abstract Background Ownership of insecticidal mosquito nets has dramatically increased in Ethiopia since 2006, but the proportion of persons with access to such nets who use them has declined. It is important to understand individual level net use factors in the context of the home to modify programmes so as to maximize net use. Methods Generalized linear latent and mixed models (GLLAMM were used to investigate net use using individual level data from people living in net-owning households from two surveys in Ethiopia: baseline 2006 included 12,678 individuals from 2,468 households and a sub-sample of the Malaria Indicator Survey (MIS in 2007 included 14,663 individuals from 3,353 households. Individual factors (age, sex, pregnancy; net factors (condition, age, net density; household factors (number of rooms [2006] or sleeping spaces [2007], IRS, women's knowledge and school attendance [2007 only], wealth, altitude; and cluster level factors (rural or urban were investigated in univariate and multi-variable models for each survey. Results In 2006, increased net use was associated with: age 25-49 years (adjusted (a OR = 1.4, 95% confidence interval (CI 1.2-1.7 compared to children U5; female gender (aOR = 1.4; 95% CI 1.2-1.5; fewer nets with holes (Ptrend = 0.002; and increasing net density (Ptrend [all nets in HH good] = 1.6; 95% CI 1.2-2.1; increasing net density (Ptrend [per additional space] = 0.6, 95% CI 0.5-0.7; more old nets (aOR [all nets in HH older than 12 months] = 0.5; 95% CI 0.3-0.7; and increasing household altitude (Ptrend Conclusion In both surveys, net use was more likely by women, if nets had fewer holes and were at higher net per person density within households. School-age children and young adults were much less likely to use a net. Increasing availability of nets within households (i.e. increasing net density, and improving net condition while focusing on education and promotion of net use, especially in school-age children

  19. Electronic state of europium atoms on surface of oxidized tungsten

    CERN Document Server

    Davydov, S Y


    The energy scheme of the europium atoms adsorption system on the tungsten surface, coated with the oxygen monolayer, is considered. The evaluations of the europium adatoms charged state on the oxidized tungsten surface are performed. It is established, that europium, adsorbed at the oxidized tungsten surface, is a positive ion with the charge close to the unit. The zonal scheme of the Eu-O/W adsorption system for the europium low and high concentrations is proposed

  20. Scanning Quantum Cryogenic Atom Microscope (United States)

    Yang, Fan; Kollár, Alicia J.; Taylor, Stephen F.; Turner, Richard W.; Lev, Benjamin L.


    Microscopic imaging of local magnetic fields provides a window into the organizing principles of complex and technologically relevant condensed-matter materials. However, a wide variety of intriguing strongly correlated and topologically nontrivial materials exhibit poorly understood phenomena outside the detection capability of state-of-the-art high-sensitivity high-resolution scanning probe magnetometers. We introduce a quantum-noise-limited scanning probe magnetometer that can operate from room-to-cryogenic temperatures with unprecedented dc-field sensitivity and micron-scale resolution. The Scanning Quantum Cryogenic Atom Microscope (SQCRAMscope) employs a magnetically levitated atomic Bose-Einstein condensate (BEC), thereby providing immunity to conductive and blackbody radiative heating. The SQCRAMscope has a field sensitivity of 1.4 nT per resolution-limited point (approximately 2 μ m ) or 6 nT /√{Hz } per point at its duty cycle. Compared to point-by-point sensors, the long length of the BEC provides a naturally parallel measurement, allowing one to measure nearly 100 points with an effective field sensitivity of 600 pT /√{Hz } for each point during the same time as a point-by-point scanner measures these points sequentially. Moreover, it has a noise floor of 300 pT and provides nearly 2 orders of magnitude improvement in magnetic flux sensitivity (down to 10-6 Φ0/√{Hz } ) over previous atomic probe magnetometers capable of scanning near samples. These capabilities are carefully benchmarked by imaging magnetic fields arising from microfabricated wire patterns in a system where samples may be scanned, cryogenically cooled, and easily exchanged. We anticipate the SQCRAMscope will provide charge-transport images at temperatures from room temperature to 4 K in unconventional superconductors and topologically nontrivial materials.

  1. Pro Agile NET Development with Scrum

    CERN Document Server

    Blankenship, Jerrel; Millett, Scott


    Pro Agile .NET Development with SCRUM guides you through a real-world ASP.NET project and shows how agile methodology is put into practice. There is plenty of literature on the theory behind agile methodologies, but no book on the market takes the concepts of agile practices and applies these in a practical manner to an end-to-end ASP.NET project, especially the estimating, requirements and management aspects of a project. Pro Agile .NET Development with SCRUM takes you through the initial stages of a project - gathering requirements and setting up an environment - through to the development a

  2. Pro ASP.NET MVC 4

    CERN Document Server

    Freeman, Adam


    The ASP.NET MVC 4 Framework is the latest evolution of Microsoft's ASP.NET web platform. It provides a high-productivity programming model that promotes cleaner code architecture, test-driven development, and powerful extensibility, combined with all the benefits of ASP.NET. ASP.NET MVC 4 contains a number of significant advances over previous versions. New mobile and desktop templates (employing adaptive rendering) are included together with support for jQuery Mobile for the first time. New display modes allow your application to select views based on the browser that's making the request whi

  3. Professional Visual Basic 2010 and .NET 4

    CERN Document Server

    Sheldon, Bill; Sharkey, Kent


    Intermediate and advanced coverage of Visual Basic 2010 and .NET 4 for professional developers. If you've already covered the basics and want to dive deep into VB and .NET topics that professional programmers use most, this is your book. You'll find a quick review of introductory topics-always helpful-before the author team of experts moves you quickly into such topics as data access with ADO.NET, Language Integrated Query (LINQ), security, ASP.NET web programming with Visual Basic, Windows workflow, threading, and more. You'll explore all the new features of Visual Basic 2010 as well as all t

  4. NASA Net Zero Energy Buildings Roadmap

    Energy Technology Data Exchange (ETDEWEB)

    Pless, S.; Scheib, J.; Torcellini, P.; Hendron, B.; Slovensky, M.


    In preparation for the time-phased net zero energy requirement for new federal buildings starting in 2020, set forth in Executive Order 13514, NASA requested that the National Renewable Energy Laboratory (NREL) to develop a roadmap for NASA's compliance. NASA detailed a Statement of Work that requested information on strategic, organizational, and tactical aspects of net zero energy buildings. In response, this document presents a high-level approach to net zero energy planning, design, construction, and operations, based on NREL's first-hand experience procuring net zero energy construction, and based on NREL and other industry research on net zero energy feasibility. The strategic approach to net zero energy starts with an interpretation of the executive order language relating to net zero energy. Specifically, this roadmap defines a net zero energy acquisition process as one that sets an aggressive energy use intensity goal for the building in project planning, meets the reduced demand goal through energy efficiency strategies and technologies, then adds renewable energy in a prioritized manner, using building-associated, emission- free sources first, to offset the annual energy use required at the building; the net zero energy process extends through the life of the building, requiring a balance of energy use and production in each calendar year.

  5. Towards a Standard for Modular Petri Nets

    DEFF Research Database (Denmark)

    Kindler, Ekkart; Petrucci, Laure


    When designing complex systems, mechanisms for structuring, composing, and reusing system components are crucial. Today, there are many approaches for equipping Petri nets with such mechanisms. In the context of defining a standard interchange format for Petri nets, modular PNML was defined....... Moreover, we present and discuss some more advanced features of modular Petri nets that could be included in the standard. This way, we provide a formal foundation and a basis for a discussion of features to be included in the upcoming standard of a module concept for Petri nets in general and for high...


    Directory of Open Access Journals (Sweden)

    Neil THORPE


    Full Text Available This paper focuses upon public attitudes to and public acceptance of road-user charging as an effective means of managing travel demand, with the overall aim of identifying the characteristics of key interest groups, the kinds of attitudes they hold and their preferences for the distribution of the benefits of generated net revenues and released roadspace. It is argued that this knowledge can play a pivotal role in the design of road-user charging systems that satisfy two important criteria – namely, that they are capable of achieving their stated objectives and are generally acceptable to the public. A case-study of three toll-rings used for revenue generation by the Norwegian cities of Bergen, Oslo and Trondheim is selected, where a team of Norwegian interviewers administered a computer-based survey to a total of 756 respondents. Results of the analyses of the attitudinal data collected raise concerns about the approach of introducing initially low levels of road-use charge, designed to have negligible impacts on travel behaviour but to raise revenues to fund necessary improvements to public transport, both to familiarise private car-users with the principles of a pay-as-you-go system of charging and hopefully to reduce levels of public opposition prior to the introduction of the longer term objective of higher charges for traffic restraint. The timescale over which charges are increased may be crucial in terms of balancing a resistance to change in the longer term against the credibility of a system whose objectives are modified in the relatively short-term. The key conclusion from the first Stated Preference exercise is that there is a high degree of consensus among individuals on the importance of investing significant amounts of net revenues in new road infrastructure as well as improved public transport. The second Stated Preference exercise highlights respondents' concerns that the benefits in improved network performance achieved by a

  7. Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials. (United States)

    Manz, Thomas A; Sholl, David S


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

  8. The contribution of different formulation components on the aerosol charge in carrier-based dry powder inhaler systems. (United States)

    Hoe, Susan; Traini, Daniela; Chan, Hak-Kim; Young, Paul M


    To measure aerosol performance of a lactose carrier/salbutamol sulphate powder blend and identify contributions of non-formulation and formulation components on the resulting aerosol charge. A 67.5:1 (%w/w) blend of 63-90 microm lactose with salbutamol sulphate, and lactose alone (with and without the blending process), was dispersed from a Cyclohaler into the electrical Next Generation Impactor at 30, 60 and 90 L/min. Mass and charge profiles were measured from each dispersion, as a function of impactor stage. The charge profile from an empty capsule in the Cyclohaler was also studied. Lactose deposition from the blend was significantly greater, and net charge/mass ratios were smaller, in the pre-separator compared to formulations without drug. Fine particle fraction of salbutamol sulphate increased with flow rate (9.2 +/- 2.5% to 14.7 +/- 2.7%), but there was no change in net charge/mass ratio. The empty capsule produced a cycle of alternating net positive and negative discharges ( approximately 200 pC to 4 nC). Capsule charge can ionize surrounding air and influence net charge measurements. Detachment of fine drug during aerosolisation may reduce net specific charge and lead to increased lactose deposition in the pre-separator. Increase in FPF may be due to increased force of detachment rather than electrostatic forces.

  9. Infrared intensities and charge mobility in hydrogen bonded complexes

    Energy Technology Data Exchange (ETDEWEB)

    Galimberti, Daria; Milani, Alberto; Castiglioni, Chiara [Dipartimento di Chimica, Materiali e Ingegneria Chimica “Giulio Natta,” Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy)


    The analytical model for the study of charge mobility in the molecules presented by Galimberti et al.[J. Chem. Phys. 138, 164115 (2013)] is applied to hydrogen bonded planar dimers. Atomic charges and charge fluxes are obtained from density functional theory computed atomic polar tensors and related first derivatives, thus providing an interpretation of the IR intensity enhancement of the X–H stretching band observed upon aggregation. Our results show that both principal and non-principal charge fluxes have an important role for the rationalization of the spectral behavior; moreover, they demonstrate that the modulation of the charge distribution during vibrational motions of the –XH⋯Y– fragment is not localized exclusively on the atoms directly involved in hydrogen bonding. With these premises we made some correlations between IR intensities, interaction energies, and charge fluxes. The model was tested on small dimers and subsequently to the bigger one cytosine-guanine. Thus, the model can be applied to complex systems.

  10. Experiments and simulation of a net closing mechanism for tether-net capture of space debris (United States)

    Sharf, Inna; Thomsen, Benjamin; Botta, Eleonora M.; Misra, Arun K.


    This research addresses the design and testing of a debris containment system for use in a tether-net approach to space debris removal. The tether-net active debris removal involves the ejection of a net from a spacecraft by applying impulses to masses on the net, subsequent expansion of the net, the envelopment and capture of the debris target, and the de-orbiting of the debris via a tether to the chaser spacecraft. To ensure a debris removal mission's success, it is important that the debris be successfully captured and then, secured within the net. To this end, we present a concept for a net closing mechanism, which we believe will permit consistently successful debris capture via a simple and unobtrusive design. This net closing system functions by extending the main tether connecting the chaser spacecraft and the net vertex to the perimeter and around the perimeter of the net, allowing the tether to actuate closure of the net in a manner similar to a cinch cord. A particular embodiment of the design in a laboratory test-bed is described: the test-bed itself is comprised of a scaled-down tether-net, a supporting frame and a mock-up debris. Experiments conducted with the facility demonstrate the practicality of the net closing system. A model of the net closure concept has been integrated into the previously developed dynamics simulator of the chaser/tether-net/debris system. Simulations under tether tensioning conditions demonstrate the effectiveness of the closure concept for debris containment, in the gravity-free environment of space, for a realistic debris target. The on-ground experimental test-bed is also used to showcase its utility for validating the dynamics simulation of the net deployment, and a full-scale automated setup would make possible a range of validation studies of other aspects of a tether-net debris capture mission.

  11. Surface Charging and Points of Zero Charge

    CERN Document Server

    Kosmulski, Marek


    Presents Points of Zero Charge data on well-defined specimen of materials sorted by trademark, manufacturer, and location. This text emphasizes the comparison between particular results obtained for different portions of the same or very similar material and synthesizes the information published in research reports over the past few decades

  12. Surface-induced charge at the Ge (001) surface and its interaction with self-interstitials

    Energy Technology Data Exchange (ETDEWEB)

    Kamiyama, Eiji; Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja-shi, Okayama-ken 719-1197 (Japan); Vanhellemont, Jan [Department of Solid State Sciences, Ghent University, B-9000 Gent (Belgium)


    The Ge (001) surface with dimer structure, is negatively charged while into the bulk, positive charges are observed even deeper than the fifteenth layer from the surface. This is different from the Si case. This charge distribution can lead to the repulsion of positively charged self-interstitials by the positively charged near surface layer in an implantation or irradiation process. Self-interstitial reflection by Ge surfaces had been proposed to explain the results of diffusion experiments during irradiation whereby positively charged self-interstitials are generated by collisions of highly energetic particles with Ge atoms. We investigated different Ge (001) surface comparing an as-cleaved surface with dangling bonds to a surface with dimer structure, and to a surface terminated by hydrogen atoms. The effect of these different surface terminations on the surface-induced charges in the near surface bulk were calculated by ab initio techniques.

  13. Charged weak currents

    CERN Document Server

    Turlay, René


    In this review of charged weak currents the author concentrates on inclusive high energy neutrino physics. The authors discusses the general structure of charged currents, new results on total cross- sections, the Callan-Gross relation, antiquark distributions, scaling violations and tests of QCD. A very short summary on multilepton physics is given. (44 refs).

  14. Benchmarking charging infrastructure utilization

    NARCIS (Netherlands)

    Wolbertus, R.; van den Hoed, R.; Maase, S.


    Since 2012 the dutch metropolitan area (the metropole region of amsterdam, the city of amsterdam, rotterdam, the hague, utrecht ) cooperate in finding the best way to stimulate electric mobility through the implementation of a public charging infrastructure. with more than 5600 charge points and 1.6

  15. Atoms, Molecules, and Compounds

    CERN Document Server

    Manning, Phillip


    Explores the atoms that govern chemical processes. This book shows how the interactions between simple substances such as salt and water are crucial to life on Earth and how those interactions are predestined by the atoms that make up the molecules.

  16. Atoms, Molecules and Radiation

    Indian Academy of Sciences (India)

    IAS Admin

    A Refresher Course in Applications of Quantum Mechanics to 'Atoms, Molecules and Radiation' will be held at the Indian Academy of Sciences, Bangalore from December 8 to 20. 2014. The Course is primarily aimed at teachers teaching quantum mechanics and/ or atomic and molecular physics at the UG / PG level.

  17. When Atoms Want (United States)

    Talanquer, Vicente


    Chemistry students and teachers often explain the chemical reactivity of atoms, molecules, and chemical substances in terms of purposes or needs (e.g., atoms want or need to gain, lose, or share electrons in order to become more stable). These teleological explanations seem to have pedagogical value as they help students understand and use…

  18. HANPP Collection: Human Appropriation of Net Primary Productivity as a Percentage of Net Primary Productivity (United States)

    National Aeronautics and Space Administration — The Human Appropriation of Net Primary Productivity (HANPP) as a Percentage of Net Primary Product (NPP) portion of the HANPP Collection represents a map identifying...

  19. Induced Charge Capacitive Deionization

    CERN Document Server

    Rubin, S; Biesheuvel, P M; Bercovici, M


    We demonstrate the phenomenon of induced-charge capacitive deionization (ICCDI) that occurs around a porous and conducting particle immersed in an electrolyte, under the action of an external electrostatic field. The external electric field induces an electric dipole in the porous particle, leading to capacitive charging of its volume by both cations and anions at opposite poles. This regime is characterized both by a large RC charging time and a small electrochemical charge relaxation time, which leads to rapid and significant deionization of ionic species from a volume which is on the scale of the particle. We show by theory and experiment that the transient response around a cylindrical particle results in spatially non-uniform charging and non-steady growth of depletion regions which emerge around the particle's poles. Potentially, ICCDI can be useful in applications where fast concentration changes of ionic species are required over large volumes.

  20. Theoretical atomic physics

    CERN Document Server

    Friedrich, Harald


    This expanded and updated well-established textbook contains an advanced presentation of quantum mechanics adapted to the requirements of modern atomic physics. It includes topics of current interest such as semiclassical theory, chaos, atom optics and Bose-Einstein condensation in atomic gases. In order to facilitate the consolidation of the material covered, various problems are included, together with complete solutions. The emphasis on theory enables the reader to appreciate the fundamental assumptions underlying standard theoretical constructs and to embark on independent research projects. The fourth edition of Theoretical Atomic Physics contains an updated treatment of the sections involving scattering theory and near-threshold phenomena manifest in the behaviour of cold atoms (and molecules). Special attention is given to the quantization of weakly bound states just below the continuum threshold and to low-energy scattering and quantum reflection just above. Particular emphasis is laid on the fundamen...

  1. Atomic diffusion in stars

    CERN Document Server

    Michaud, Georges; Richer, Jacques


    This book gives an overview of atomic diffusion, a fundamental physical process, as applied to all types of stars, from the main sequence to neutron stars. The superficial abundances of stars as well as their evolution can be significantly affected. The authors show where atomic diffusion plays an essential role and how it can be implemented in modelling.  In Part I, the authors describe the tools that are required to include atomic diffusion in models of stellar interiors and atmospheres. An important role is played by the gradient of partial radiative pressure, or radiative acceleration, which is usually neglected in stellar evolution. In Part II, the authors systematically review the contribution of atomic diffusion to each evolutionary step. The dominant effects of atomic diffusion are accompanied by more subtle effects on a large number of structural properties throughout evolution. One of the goals of this book is to provide the means for the astrophysicist or graduate student to evaluate the importanc...

  2. Maximally Atomic Languages

    Directory of Open Access Journals (Sweden)

    Janusz Brzozowski


    Full Text Available The atoms of a regular language are non-empty intersections of complemented and uncomplemented quotients of the language. Tight upper bounds on the number of atoms of a language and on the quotient complexities of atoms are known. We introduce a new class of regular languages, called the maximally atomic languages, consisting of all languages meeting these bounds. We prove the following result: If L is a regular language of quotient complexity n and G is the subgroup of permutations in the transition semigroup T of the minimal DFA of L, then L is maximally atomic if and only if G is transitive on k-subsets of 1,...,n for 0 <= k <= n and T contains a transformation of rank n-1.

  3. Electric vehicle battery charging controller


    Pedersen, Anders Bro; Andersen, Peter Bach; Sørensen, Thomas Meier; Martinenas, Sergejus


    The present invention provides an electric vehicle charging controller. The charging controller comprises a first interface connectable to an electric vehicle charge source for receiving a charging current, a second interface connectable to an electric vehicle for providing the charging current 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 contr...

  4. Basic atomic interactions of accelerated heavy ions in matter atomic interactions of heavy ions

    CERN Document Server

    Tolstikhina, Inga; Winckler, Nicolas; Shevelko, Viacheslav


    This book provides an overview of the recent experimental and theoretical results on interactions of heavy ions with gaseous, solid and plasma targets from the perspective of atomic physics. The topics discussed comprise stopping power, multiple-electron loss and capture processes, equilibrium and non-equilibrium charge-state fractions in penetration of fast ion beams through matter including relativistic domain. It also addresses mean charge-states and equilibrium target thickness in ion-beam penetrations, isotope effects in low-energy electron capture, lifetimes of heavy ion beams, semi-empirical formulae for effective cross sections. The book is intended for researchers and graduate students working in atomic, plasma and accelerator physics.

  5. Polarization Bremsstrahlung on Atoms, Plasmas, Nanostructures and Solids

    CERN Document Server

    Astapenko, Valeriy


    The book is devoted to the modern theory and experimental manifestation of Polarization Bremsstrahlung (PB) which arises due to scattering of charged particles from various targets: atoms, nanostructures (including atomic clusters, nanoparticle in dielectric matrix, fullerens, graphene-like two-dimensional atomic structure) and in condensed matter (monocrystals, polycrystals, partially ordered crystals and amorphous matter) The present book addresses mainly researchers interested in the radiative processes during the interaction between fast particles and matter. It also will be useful for post-graduate students specializing in radiation physics and related fields.

  6. 78 FR 72393 - Net Investment Income Tax (United States)


    ... Investment Income Tax; Final and Proposed Rules #0;#0;Federal Register / Vol. 78, No. 231 / Monday, December... Parts 1 and 602 RIN 1545-BK44 Net Investment Income Tax AGENCY: Internal Revenue Service (IRS), Treasury... Investment Income Tax and the computation of Net Investment Income. The regulations affect individuals...

  7. 77 FR 72611 - Net Investment Income Tax (United States)


    ... December 5, 2012 Part V Department of the Treasury Internal Revenue Service 26 CFR Part 1 Net Investment... Investment Income Tax AGENCY: Internal Revenue Service (IRS), Treasury. ACTION: Notice of proposed rulemaking...) the individual's net investment income for such taxable year, or (B) the excess (if any) of (i) the...

  8. Net analyte signal based statistical quality control

    NARCIS (Netherlands)

    Skibsted, E.T.S.; Boelens, H.F.M.; Westerhuis, J.A.; Smilde, A.K.; Broad, N.W.; Rees, D.R.; Witte, D.T.


    Net analyte signal statistical quality control (NAS-SQC) is a new methodology to perform multivariate product quality monitoring based on the net analyte signal approach. The main advantage of NAS-SQC is that the systematic variation in the product due to the analyte (or property) of interest is

  9. Asynchronous stream processing with S-Net

    NARCIS (Netherlands)

    Grelck, C.; Scholz, S.-B.; Shafarenko, A.


    We present the rationale and design of S-Net, a coordination language for asynchronous stream processing. The language achieves a near-complete separation between the application code, written in any conventional programming language, and the coordination/communication code written in S-Net. Our

  10. Using the MVC architecture on . NET platform


    Ježek, David


    This thesis deals with usage of MVC (Model View Controller) technology in web development on ASP.NET platform from Microsoft. Mainly it deals with latest version of framework ASP.NET MVC 3. First part describes MVC architecture and the second describes usage of MVC in certain parts of web application an comparing with PHP.

  11. Analysis of Petri Nets and Transition Systems

    Directory of Open Access Journals (Sweden)

    Eike Best


    Full Text Available This paper describes a stand-alone, no-frills tool supporting the analysis of (labelled place/transition Petri nets and the synthesis of labelled transition systems into Petri nets. It is implemented as a collection of independent, dedicated algorithms which have been designed to operate modularly, portably, extensibly, and efficiently.

  12. 27 CFR 7.27 - Net contents. (United States)


    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Net contents. 7.27 Section 7.27 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT OF... the net contents are displayed by having the same blown, branded, or burned in the container in...

  13. Petri nets and other models of concurrency

    DEFF Research Database (Denmark)

    Nielsen, Mogens; Sassone, Vladimiro


    This paper retraces, collects, and summarises contributions of the authors - in collaboration with others - on the theme of Petri nets and their categorical relationships to other models of concurrency.......This paper retraces, collects, and summarises contributions of the authors - in collaboration with others - on the theme of Petri nets and their categorical relationships to other models of concurrency....

  14. Delta Semantics Defined By Petri Nets

    DEFF Research Database (Denmark)

    Jensen, Kurt; Kyng, Morten; Madsen, Ole Lehrmann

    This report is identical to an earlier version of May 1978 except that Chapter 5 has been revised. A new paper: "A Petri Net Definition of a System Description Language", DAIMI, April 1979, 20 pages, extends the Petri net model to include a data state representing the program variables. Delta...

  15. Net neutrality and inflation of traffic

    NARCIS (Netherlands)

    Peitz, M.; Schütt, Florian

    Under strict net neutrality Internet service providers (ISPs) are required to carry data without any differentiation and at no cost to the content provider. We provide a simple framework with a monopoly ISP to evaluate the short-run effects of different net neutrality rules. Content differs in its

  16. Net Neutrality and Inflation of Traffic

    NARCIS (Netherlands)

    Peitz, M.; Schütt, F.


    Under strict net neutrality Internet service providers (ISPs) are required to carry data without any differentiation and at no cost to the content provider. We provide a simple framework with a monopoly ISP to evaluate different net neutrality rules. Content differs in its sensitivity to delay.

  17. The Net Neutrality Debate: The Basics (United States)

    Greenfield, Rich


    Rich Greenfield examines the basics of today's net neutrality debate that is likely to be an ongoing issue for society. Greenfield states the problems inherent in the definition of "net neutrality" used by Common Cause: "Network neutrality is the principle that Internet users should be able to access any web content they choose and…

  18. Dynamic response of the thermometric net radiometer (United States)

    J. D. Wilson; W. J. Massman; G. E. Swaters


    We computed the dynamic response of an idealized thermometric net radiometer, when driven by an oscillating net longwave radiation intended roughly to simulate rapid fluctuations of the radiative environment such as might be expected during field use of such devices. The study was motivated by curiosity as to whether non-linearity of the surface boundary conditions...

  19. Teaching and Learning with the Net Generation (United States)

    Barnes, Kassandra; Marateo, Raymond C.; Ferris, S. Pixy


    As the Net Generation places increasingly greater demands on educators, students and teachers must jointly consider innovative ways of teaching and learning. In this, educators are supported by the fact that the Net Generation wants to learn. However, these same educators should not fail to realize that this generation learns differently from…

  20. Verification of Timed-Arc Petri Nets

    DEFF Research Database (Denmark)

    Jacobsen, Lasse; Jacobsen, Morten; Møller, Mikael Harkjær


    Timed-Arc Petri Nets (TAPN) are an extension of the classical P/T nets with continuous time. Tokens in TAPN carry an age and arcs between places and transitions are labelled with time intervals restricting the age of tokens available for transition firing. The TAPN model posses a number...

  1. A Brief Introduction to Coloured Petri Nets

    DEFF Research Database (Denmark)

    Jensen, Kurt


    Coloured Petri Nets (CP-nets or CPN) is a graphical oriented language for design, specification, simulation and verification of systems. It is in particular well- suited for systems in which communication, synchronisation and resource sharing are important. Typical examples of application areas a...

  2. Ellipsometry and XPS comparative studies of thermal and plasma enhanced atomic layer deposited Al2O3-films

    Directory of Open Access Journals (Sweden)

    Jörg Haeberle


    Full Text Available We report on results on the preparation of thin (2O3 films on silicon substrates using thermal atomic layer deposition (T-ALD and plasma enhanced atomic layer deposition (PE-ALD in the SENTECH SI ALD LL system. The T-ALD Al2O3 layers were deposited at 200 °C, for the PE-ALD films we varied the substrate temperature range between room temperature (rt and 200 °C. We show data from spectroscopic ellipsometry (thickness, refractive index, growth rate over 4” wafers and correlate them to X-ray photoelectron spectroscopy (XPS results. The 200 °C T-ALD and PE-ALD processes yield films with similar refractive indices and with oxygen to aluminum elemental ratios very close to the stoichiometric value of 1.5. However, in both also fragments of the precursor are integrated into the film. The PE-ALD films show an increased growth rate and lower carbon contaminations. Reducing the deposition temperature down to rt leads to a higher content of carbon and CH-species. We also find a decrease of the refractive index and of the oxygen to aluminum elemental ratio as well as an increase of the growth rate whereas the homogeneity of the film growth is not influenced significantly. Initial state energy shifts in all PE-ALD samples are observed which we attribute to a net negative charge within the films.

  3. Gill net and trammel net selectivity in the northern Aegean Sea, Turkey

    Directory of Open Access Journals (Sweden)

    F. Saadet Karakulak


    Full Text Available Fishing trials were carried out with gill nets and trammel nets in the northern Aegean Sea from March 2004 to February 2005. Four different mesh sizes for the gill nets and the inner panel of trammel nets (16, 18, 20 and 22 mm bar length were used. Selectivity parameters for the five most economically important species, bogue (Boops boops, annular sea bream (Diplodus annularis, striped red mullet (Mullus surmuletus, axillary sea bream (Pagellus acarne and blotched picarel (Spicara maena, caught by the two gears were estimated. The SELECT method was used to estimate the selectivity parameters of a variety of models. Catch composition and catch proportion of several species were different in gill and trammel nets. The length frequency distributions of the species caught by the two gears were significantly different. The bi-modal model selectivity curve gave the best fit for gill net and trammel net data, and there was little difference between the modal lengths of these nets. However, a clear difference was found in catching efficiency. The highest catch rates were obtained with the trammel net. Given that many discard species and small fish are caught by gill nets and trammel nets with a mesh size of 16 mm, it is clear that these nets are not appropriate for fisheries. Consequently, the best mesh size for multispecies fisheries is 18 mm. This mesh size will considerably reduce the numbers of small sized individuals and discard species in the catch.

  4. Simple Pencil-and-Paper Notation for Representing Electrical Charge States (United States)

    Morse, Robert A.


    In Benjamin Franklin's one fluid theory of electrification, ordinary unelectrified matter consisted of a matrix of matter suffused with a certain amount of "electrical fluid." Electrical effects were due to an excess or deficit of electrical fluid, hence the terms positive and negative. Before the development of a modern view of the atom, diagrams showing charged objects would simply have "+" or "-" signs to indicate the charged state. As physicists we know how to interpret these diagrams and understand what they are telling us about the underlying atomic model of charging. However, novice students may not readily make the connection between the atomic model, in which a charged solid object either gains or loses electrons but does not gain or lose positive charges. Furthermore, when isolated objects become charged, the total number of electrons must be accounted for as charge is a conserved quantity. To really understand the changes that occur in charging by contact, conduction, or induction, it is useful for students to visually represent the processes in a way that emphasizes the atomicity of the processes, including the induced polarization of objects, and the requirement that charge be conserved.

  5. Intracluster atomic and electronic structural heterogeneities in supported nanoscale metal catalysts

    NARCIS (Netherlands)

    Elsen, A.; Jung, U.; Vila, F.; Li, Y.; Safonova, O.V.; Thomas, R.; Tromp, M.; Rehr, J.J.; Nuzzo, R.G.; Frenkel, A.I.


    This work reveals and quantifies the inherent intracluster heterogeneity in the atomic structure and charge distribution present in supported metal catalysts. The results demonstrate that these distributions are pronounced and strongly coupled to both structural and dynamic perturbations. They also

  6. Atomic physics of strongly correlated systems. Progress report, 1 August 1980-31 July 1981

    Energy Technology Data Exchange (ETDEWEB)

    Lin, C.D.


    Studies of electron correlations of doubly-excited electrons in hyperspherical coordinates, and differential and total cross sections for charge transfer and ionization in fast ion-atom collisions are reported. (GHT)

  7. Discrete, continuous, and hybrid petri nets

    CERN Document Server

    David, René


    Petri nets do not designate a single modeling formalism. In fact, newcomers to the field confess sometimes to be a little puzzled by the diversity of formalisms that are recognized under this "umbrella". Disregarding some extensions to the theoretical modeling capabilities, and looking at the level of abstraction of the formalisms, Condition/Event, Elementary, Place/Transition, Predicate/Transition, Colored, Object Oriented... net systems are frequently encountered in the literature. On the other side, provided with appropriate interpretative extensions, Controled Net Systems, Marking Diagrams (the Petri net generalization of State Diagrams), or the many-many variants in which time can be explicitly incorporated -Time(d), Deterministic, (Generalized) Stochastic, Fuzzy...- are defined. This represents another way to define practical formalisms that can be obtained by the "cro- product" of the two mentioned dimensions. Thus Petri nets constitute a modeling paradigm, understandable in a broad sense as "the total...

  8. Atomic polarizations necessary for coherent infrared intensity modeling with theoretical calculations. (United States)

    Richter, Wagner E; Silva, Arnaldo F; Bruns, Roy E


    The inclusion of atomic polarizations for describing molecular electronic structure changes on vibration is shown to be necessary for coherent infrared intensity modeling. Atomic charges from the ChelpG partition scheme and atomic charges and dipoles from Quantum Theory of Atoms in Molecules (QTAIM) were employed within two different models to describe the stretching and bending vibrational intensities of the C-H, C-F, and C=O groups. The model employing the QTAIM parameters was the Charge-Charge Transfer and Dipolar Polarization model (QTAIM/CCTDP), and the model employing the ChelpG charges was the Equilibrium Charge-Charge Flux (ChelpG/ECCF). The QTAIM/CCTDP models result in characteristic proportions of the charge-charge transfer-dipolar polarization contributions even though their sums giving the total intensities do not discriminate between these vibrations. According to the QTAIM/CCTDP model, the carbon monoxide intensity has electronic structure changes similar to those of the carbonyl stretches whereas they resemble those of the CH stretches for the ChelpG/ECCF model.

  9. Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics (United States)

    Unke, Oliver T.; Devereux, Mike; Meuwly, Markus


    Most empirical force fields use atom-centered point charges (PCs) to represent the electrostatic potential (ESP) around molecules. While such PC models are computationally efficient, they are unable to capture anisotropic electronic features, such as σ holes or lone pairs. These features are better described using atomic multipole (MTP) moments, which significantly improve the quality of the resulting ESP. However, the improvement comes at the expense of a considerably increased computational complexity and cost for calculating the interaction energies and forces. In the present work, a novel minimal distributed charge model (MDCM) based on off-centered point charges is presented and the quality of the resulting ESP is compared to the performance of MTPs and atom-centered PC models for several test molecules. All three models are fitted using the same algorithm based on differential evolution, which is available as a Fortran90 program from the authors upon request. We show that the MDCM is capable of approximating the reference ab initio ESP with an accuracy as good as, or better than, MTPs without the need for computationally expensive higher order multipoles. Further it is demonstrated that the MDCM is numerically stable in molecular dynamics simulations and is able to reproduce electrostatic interaction energies and thermodynamic quantities with the same accuracy as MTPs at reduced computational cost.

  10. Precision spectroscopy on atomic hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Parthey, Christian Godehard


    This Thesis reports on three measurements involving the 1S-2S transition in atomic hydrogen and deuterium conducted on a 5.8 K atomic beam. The transition is excited Doppler-free via two counter-propagating photons near 243 nm. The H/D isotope shift has been determined as {delta}{integral}{sub exp}=670 994 334 606(15) Hz. Comparing with the theoretical value for the isotope shift, excluding the leading nuclear size effect, {delta}{integral}{sub th}=670 999 566.90(66)(60) kHz we confirm, twice more accurate, the rms charge radius difference of the deuteron and the proton as left angle r{sup 2} right angle {sub d}- left angle r{sup 2} right angle {sub p}=3.82007(65) fm{sup 2} and the deuteron structure radius r{sub str}=1.97507(78) fm. The frequency ratio of the 1S-2S transition in atomic hydrogen to the cesium ground state hyperfine transition provided by the mobile cesium fountain clock FOM is measured to be {integral}{sub 1S-2S}=2 466 061 413 187 035 (10) Hz which presents a fractional frequency uncertainty of 4.2 x 10{sup -15}. The second absolute frequency measurement of the 1S-2S transition in atomic hydrogen presents the first application of a 900 km fiber link between MPQ and Physikalisch- Technische Bundesanstalt (PTB) in Braunschweig which we have used to calibrate the MPQ hydrogen maser with the stationary cesium fountain clock CSF1 at PTB. With the result of {integral}{sub 1S-2S}=2 466 061 413 187 017 (11) Hz we can put a constraint on the electron Lorentz boost violating coefficients 0.95c{sub (TX)}-0.29c{sub (TY)}-0.08 c{sub (TZ)}=(2.2{+-}1.8) x 10{sup -11} within the framework of minimal standard model extensions. We limit a possible drift of the strong coupling constant through the ratio of magnetic moments at a competitive level ({partial_derivative})/({partial_derivative}t)ln ({mu}{sub Cs})/({mu}{sub B})=-(3.0{+-}1.2) x 10{sup -15} yr{sup -1}.

  11. Spectroscopy with trapped highly charged ions

    Energy Technology Data Exchange (ETDEWEB)

    Beiersdorfer, P


    We give an overview of atomic spectroscopy performed on electron beam ion traps at various locations throughout the world. Spectroscopy at these facilities contributes to various areas of science and engineering, including but not limited to basic atomic physics, astrophysics, extreme ultraviolet lithography, and the development of density and temperature diagnostics of fusion plasmas. These contributions are accomplished by generating, for example, spectral surveys, making precise radiative lifetime measurements, accounting for radiative power emitted in a given wavelength band, illucidating isotopic effects, and testing collisional-radiative models. While spectroscopy with electron beam ion traps had originally focused on the x-ray emission from highly charged ions interacting with the electron beam, the operating modes of such devices have expanded to study radiation in almost all wavelength bands from the visible to the hard x-ray region; and at several facilities the ions can be studied even in the absence of an electron beam. Photon emission after charge exchange or laser excitation has been observed, and the work is no longer restricted to highly charged ions. Much of the experimental capabilities are unique to electron beam ion traps, and the work performed with these devices cannot be undertaken elsewhere. However, in other areas the work on electron beam ion traps rivals the spectroscopy performed with conventional ion traps or heavy-ion storage rings. The examples we present highlight many of the capabilities of the existing electron beam ion traps and their contributions to physics.

  12. Electric vehicle battery charging controller

    DEFF Research Database (Denmark)


    The present invention provides an electric vehicle charging controller. The charging controller comprises a first interface connectable to an electric vehicle charge source for receiving a charging current, a second interface connectable to an electric vehicle for providing the charging current...... 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...

  13. Dynamics of a single-atom electron pump (United States)

    van der Heijden, J.; Tettamanzi, G. C.; Rogge, S.


    Single-electron pumps based on isolated impurity atoms have recently been experimentally demonstrated. In these devices the Coulomb potential of an atom creates a localised electron state with a large charging energy and considerable orbital level spacings, enabling robust charge capturing processes. In contrast to the frequently used gate-defined quantum dot pumps, which experience a strongly time-dependent potential, the confinement potential in these single-atom pumps is hardly affected by the periodic driving of the system. Here we describe the behaviour and performance of an atomic, single parameter, electron pump. This is done by considering the loading, isolating and unloading of one electron at the time, on a phosphorous atom embedded in a silicon double gate transistor. The most important feature of the atom pump is its very isolated ground state, which is populated through the fast loading of much higher lying excited states and a subsequent fast relaxation process. This leads to a substantial increase in pumping accuracy, and is opposed to the adverse role of excited states observed for quantum dot pumps due to non-adiabatic excitations. The pumping performance is investigated as a function of dopant position, revealing a pumping behaviour robust against the expected variability in atomic position. PMID:28295055

  14. The TITAN EBIT charge breeder for mass measurements on highly charged short-lived isotopes-First online operation

    Energy Technology Data Exchange (ETDEWEB)

    Lapierre, A., E-mail: lapierre@nscl.msu.ed [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); National Superconducting Laboratory (NSCL), Michigan State University, East Lansing, MI 48824 (United States); Brodeur, M. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada); Brunner, T. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); Physik Department E12, Technische Universitaet Muechen, James Franck Str., D-85748 Garching (Germany); Ettenauer, S.; Gallant, A.T. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada); Simon, V. [Max-Planck-Instituet fuer Kernphysik, Saupfercheckweg 1, D-69117 Heidelberg (Germany); Good, M. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); Froese, M.W.; Crespo Lopez-Urrutia, J.R. [Max-Planck-Instituet fuer Kernphysik, Saupfercheckweg 1, D-69117 Heidelberg (Germany); Delheij, P. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); Epp, S. [Max-Planck-Instituet fuer Kernphysik, Saupfercheckweg 1, D-69117 Heidelberg (Germany); Ringle, R.; Schwarz, S. [National Superconducting Laboratory (NSCL), Michigan State University, East Lansing, MI 48824 (United States); Ullrich, J. [Max-Planck-Instituet fuer Kernphysik, Saupfercheckweg 1, D-69117 Heidelberg (Germany); Dilling, J. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada); Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1 (Canada)


    TITAN (TRIUMF's Ion Traps for Atomic and Nuclear science) is a novel online facility for high-precision mass measurements on short-lived isotopes. TITAN is the only such facility that employs an Electron-Beam Ion Trap (EBIT) charge-state breeder to produce highly charged ions for their use to increase the precision of mass measurements. We describe the recently commissioned TITAN EBIT and present the results of first injection, charge breeding, and extraction tests performed with stable and radioactive ions.

  15. Like-charged protein-polyelectrolyte complexation driven by charge patches. (United States)

    Yigit, Cemil; Heyda, Jan; Ballauff, Matthias; Dzubiella, Joachim


    We study the pair complexation of a single, highly charged polyelectrolyte (PE) chain (of 25 or 50 monomers) with like-charged patchy protein models (CPPMs) by means of implicit-solvent, explicit-salt Langevin dynamics computer simulations. Our previously introduced set of CPPMs embraces well-defined zero-, one-, and two-patched spherical globules each of the same net charge and (nanometer) size with mono- and multipole moments comparable to those of globular proteins with similar size. We observe large binding affinities between the CPPM and the like-charged PE in the tens of the thermal energy, kBT, that are favored by decreasing salt concentration and increasing charge of the patch(es). Our systematic analysis shows a clear correlation between the distance-resolved potentials of mean force, the number of ions released from the PE, and CPPM orientation effects. In particular, we find a novel two-site binding behavior for PEs in the case of two-patched CPPMs, where intermediate metastable complex structures are formed. In order to describe the salt-dependence of the binding affinity for mainly dipolar (one-patched) CPPMs, we introduce a combined counterion-release/Debye-Hückel model that quantitatively captures the essential physics of electrostatic complexation in our systems.

  16. Pro visual C++/CLI and the net 35 platform

    CERN Document Server

    Fraser, Stephen


    Pro Visual C++/CLI and the .NET 3.5 Platform is about writing .NET applications using C++/CLI. While readers are learning the ins and outs of .NET application development, they will also be learning the syntax of C++, both old and new to .NET. Readers will also gain a good understanding of the .NET architecture. This is truly a .NET book applying C++ as its development language not another C++ syntax book that happens to cover .NET.

  17. Dynamic space charge behaviour in polymeric DC cables

    DEFF Research Database (Denmark)

    Rasmussen, Claus Nygaard; Holbøll, Joachim; Henriksen, Mogens


    The use of extruded insulation for DC cables involves a risk of local electric field enhancement, caused by a space charge build-up within the dielectric. In this work, the theory of charge generation and transport in polymers is applied in a numerical computer model in order to predict...... the formation and transport of space charges in a polymeric dielectric. The model incorporates the processes of field assisted electron-hole pair generation from impurity atoms, trapping and charge injection at the electrodes. Its aim has been to study the field- and temperature dependent dynamic behaviour...... of a dielectric. Results obtained using this model-based framework are compared to measurement results obtained from Laser Induced Pressure Pulse (LIPP) space charge measurements as well as conductivity measurements on selected cable type samples....

  18. Imaging charge transfer in iodomethane upon x-ray photoabsorption. (United States)

    Erk, Benjamin; Boll, Rebecca; Trippel, Sebastian; Anielski, Denis; Foucar, Lutz; Rudek, Benedikt; Epp, Sascha W; Coffee, Ryan; Carron, Sebastian; Schorb, Sebastian; Ferguson, Ken R; Swiggers, Michele; Bozek, John D; Simon, Marc; Marchenko, Tatiana; Küpper, Jochen; Schlichting, Ilme; Ullrich, Joachim; Bostedt, Christoph; Rolles, Daniel; Rudenko, Artem


    Studies of charge transfer are often hampered by difficulties in determining the charge localization at a given time. Here, we used ultrashort x-ray free-electron laser pulses to image charge rearrangement dynamics within gas-phase iodomethane molecules during dissociation induced by a synchronized near-infrared (NIR) laser pulse. Inner-shell photoionization creates positive charge, which is initially localized on the iodine atom. We map the electron transfer between the methyl and iodine fragments as a function of their interatomic separation set by the NIR-x-ray delay. We observe signatures of electron transfer for distances up to 20 angstroms and show that a realistic estimate of its effective spatial range can be obtained from a classical over-the-barrier model. The presented technique is applicable for spatiotemporal imaging of charge transfer dynamics in a wide range of molecular systems. Copyright © 2014, American Association for the Advancement of Science.

  19. Charge gradient microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Roelofs, Andreas; Hong, Seungbum


    A method for rapid imaging of a material specimen includes positioning a tip to contact the material specimen, and applying a force to a surface of the material specimen via the tip. In addition, the method includes moving the tip across the surface of the material specimen while removing electrical charge therefrom, generating a signal produced by contact between the tip and the surface, and detecting, based on the data, the removed electrical charge induced through the tip during movement of the tip across the surface. The method further includes measuring the detected electrical charge.

  20. Single-atom nanoelectronics

    CERN Document Server

    Prati, Enrico


    Single-Atom Nanoelectronics covers the fabrication of single-atom devices and related technology, as well as the relevant electronic equipment and the intriguing new phenomena related to single-atom and single-electron effects in quantum devices. It also covers the alternative approaches related to both silicon- and carbon-based technologies, also from the point of view of large-scale industrial production. The publication provides a comprehensive picture of the state of the art at the cutting edge and constitutes a milestone in the emerging field of beyond-CMOS technology. Although there are