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Sample records for high atomic density

  1. High-altitude atomic nitrogen densities

    Science.gov (United States)

    Oran, E. S.; Strobel, D. F.; Mauersberger, K.

    1978-01-01

    Theoretical calculations of the seasonal and diurnal variations of atomic nitrogen are compared with measurements made by the open source neutral mass spectrometer on the AE-C satellite. With the simultaneous measurements of molecular nitrogen and atomic oxygen densities as input, model calculations of odd nitrogen densities predict the same trends in atomic nitrogen as those observed. From these comparisons it is inferred that horizontal transport significantly reduces the diurnal variation of atomic nitrogen. Estimates are given of the sensitivity of atomic nitrogen densities to variations in the photoelectron flux, the neutral temperatures, and the neutral winds.

  2. Atomic processes in high-density plasmas

    Energy Technology Data Exchange (ETDEWEB)

    More, R.M.

    1982-12-21

    This review covers dense atomic plasmas such as that produced in inertial confinement fusion. The target implosion physics along with the associated atomic physics, i.e., free electron collision phenomena, electron states I, electron states II, and nonequilibrium plasma states are described. (MOW)

  3. Effects of discharge current and voltage on the high density of metastable helium atoms

    Institute of Scientific and Technical Information of China (English)

    FengXian-Ping; DAndruczyk; BWJames; KTakiyama; SNamba; TOda

    2003-01-01

    Both hollow-cathode and Penning-type discharges were adopted toexcite helium atoms to a metastable state. Experimental data indicate that Penning discharge is more suitable for generating high fractions of metastables in a low-density helium hean for laser-induced fluorescence technique in measuring electric fields at the edge of a plasma. The metastable density increases with increasing helium gas pressure in the range of 1.33×10-2-66.7Pa. The highest metastable density of 3.8×1016m-3 is observed at a static gas pressure of 66.7Pa. An approximately linear relationship between the density of metastable helium atoms and the plasma discharge current is observed. Magnetic field plays a very important role in producing a high density of metastable atoms in Penning discharge.

  4. Effects of discharge current and voltage on the high density of metastable helium atoms

    Institute of Scientific and Technical Information of China (English)

    Feng Xian-Ping(冯贤平); D Andruczyk; B W James; K Takiyama; S Namba; T Oda

    2003-01-01

    Both hollow-cathode and Penning-type discharges were adopted to excite helium atoms to a metastable state.Experimental data indicate that Penning discharge is more suitable for generating high fractions of metastables in a low-density helium beam for laser-induced fluorescence technique in measuring electric fields at the edge of a plasma.The metastable density increases with increasing helium gas pressure in the range of 1.33× 10-2-66.7Pa. The highest metastable density of 3.8 × 1016m-3 is observed at a static gas pressure of 66.7Pa. An approximately linear relationship between the density of metastable helium atoms and the plasma discharge current is observed. Magnetic field plays a very important role in producing a high density of metastable atoms in Penning discharge.

  5. Effects of dc electric fields on multiphoton ionization of rubidium atoms at low and high densities

    Science.gov (United States)

    Hammer, Nathan I.; Compton, Robert N.

    2001-08-01

    Multiphoton ionization (MPI) of rubidium atoms at both low (atomic beam) and high (heat pipe) densities is studied using a tunable OPO laser. At high Rb densities ionization of the laser excited ns, np, and nd states occurs both through photoionization and collisional ionization. Excitation of the np states is found to be induced by the external electric field at both low and high densities. In addition, np signal is also seen at very low (E→0) fields in the heat pipe, providing evidence for collision mixing as well as field mixing. At low densities, signal for the high np states initially increases with applied field, but soon saturates (i.e. becomes field independent) while the signal for high nd states decreases with increasing field. At low Rb densities strong resonance features are observed in the energy region between the zero field limit (IP) and the field ionization limit. These features, as well as the field ionization threshold, are found to be dependent upon the angle between the laser polarization and the direction of the applied dc field. Evidence for tunneling through the barrier created by the -e2/r-eEr potential is also presented for ns and nd states.

  6. Extracting features buried within high density atom probe point cloud data through simplicial homology.

    Science.gov (United States)

    Srinivasan, Srikant; Kaluskar, Kaustubh; Broderick, Scott; Rajan, Krishna

    2015-12-01

    Feature extraction from Atom Probe Tomography (APT) data is usually performed by repeatedly delineating iso-concentration surfaces of a chemical component of the sample material at different values of concentration threshold, until the user visually determines a satisfactory result in line with prior knowledge. However, this approach allows for important features, buried within the sample, to be visually obscured by the high density and volume (~10(7) atoms) of APT data. This work provides a data driven methodology to objectively determine the appropriate concentration threshold for classifying different phases, such as precipitates, by mapping the topology of the APT data set using a concept from algebraic topology termed persistent simplicial homology. A case study of Sc precipitates in an Al-Mg-Sc alloy is presented demonstrating the power of this technique to capture features, such as precise demarcation of Sc clusters and Al segregation at the cluster boundaries, not easily available by routine visual adjustment.

  7. An atomic and molecular fluid model for efficient edge-plasma transport simulations at high densities

    Science.gov (United States)

    Rognlien, Thomas; Rensink, Marvin

    2016-10-01

    Transport simulations for the edge plasma of tokamaks and other magnetic fusion devices requires the coupling of plasma and recycling or injected neutral gas. There are various neutral models used for this purpose, e.g., atomic fluid model, a Monte Carlo particle models, transition/escape probability methods, and semi-analytic models. While the Monte Carlo method is generally viewed as the most accurate, it is time consuming, which becomes even more demanding for device simulations of high densities and size typical of fusion power plants because the neutral collisional mean-free path becomes very small. Here we examine the behavior of an extended fluid neutral model for hydrogen that includes both atoms and molecules, which easily includes nonlinear neutral-neutral collision effects. In addition to the strong charge-exchange between hydrogen atoms and ions, elastic scattering is included among all species. Comparisons are made with the DEGAS 2 Monte Carlo code. Work performed for U.S. DoE by LLNL under Contract DE-AC52-07NA27344.

  8. High Current Density and Low Thermal Conductivity of Atomically Thin Semimetallic WTe2.

    Science.gov (United States)

    Mleczko, Michal J; Xu, Runjie Lily; Okabe, Kye; Kuo, Hsueh-Hui; Fisher, Ian R; Wong, H-S Philip; Nishi, Yoshio; Pop, Eric

    2016-08-23

    Two-dimensional (2D) semimetals beyond graphene have been relatively unexplored in the atomically thin limit. Here, we introduce a facile growth mechanism for semimetallic WTe2 crystals and then fabricate few-layer test structures while carefully avoiding degradation from exposure to air. Low-field electrical measurements of 80 nm to 2 μm long devices allow us to separate intrinsic and contact resistance, revealing metallic response in the thinnest encapsulated and stable WTe2 devices studied to date (3-20 layers thick). High-field electrical measurements and electrothermal modeling demonstrate that ultrathin WTe2 can carry remarkably high current density (approaching 50 MA/cm(2), higher than most common interconnect metals) despite a very low thermal conductivity (of the order ∼3 Wm(-1) K(-1)). These results suggest several pathways for air-stable technological viability of this layered semimetal.

  9. Extracting features buried within high density atom probe point cloud data through simplicial homology

    Energy Technology Data Exchange (ETDEWEB)

    Srinivasan, Srikant; Kaluskar, Kaustubh; Broderick, Scott; Rajan, Krishna, E-mail: krajan@iastate.edu

    2015-12-15

    Feature extraction from Atom Probe Tomography (APT) data is usually performed by repeatedly delineating iso-concentration surfaces of a chemical component of the sample material at different values of concentration threshold, until the user visually determines a satisfactory result in line with prior knowledge. However, this approach allows for important features, buried within the sample, to be visually obscured by the high density and volume (~10{sup 7} atoms) of APT data. This work provides a data driven methodology to objectively determine the appropriate concentration threshold for classifying different phases, such as precipitates, by mapping the topology of the APT data set using a concept from algebraic topology termed persistent simplicial homology. A case study of Sc precipitates in an Al–Mg–Sc alloy is presented demonstrating the power of this technique to capture features, such as precise demarcation of Sc clusters and Al segregation at the cluster boundaries, not easily available by routine visual adjustment. - Highlights: • Provides a data driven methodology to select appropriate concentration threshold. • Maps topology of APT data using persistent simplicial homology. • The application to Sc precipitates in an Al–Mg–Sc alloy is provided. • Capture features not easily available by routine visual adjustment.

  10. High Current Density Effect on In-situ Atomic Migration Characteristics of a BiTe Thin Film System

    Science.gov (United States)

    Kim, Seunghyun; Park, Yong-Jin; Joo, Young-Chang; Park, Young-Bae

    2013-10-01

    Understanding fundamental atomic migration characteristics of multicomponent chalcogenide materials such as GeSbTe (GST) and BiTe are important in order to investigate the failure mechanism related to the electrical reliability of thermoelectric materials under high current density. In this work, high current density effect on the in-situ atomic migration characteristics of the BiTe thermoelectric thin films was conducted by real-time observation inside an scanning electron microscope chamber. Under the high current density conditions ranging from 0.83×106 to 1.0×106 A/cm2 at 100 °C, Te migrated toward the cathode, and Bi migrated toward the anode because the electrostatic force was dominant by very high Joule heating effect.

  11. Incommensurate atomic density waves in the high-pressure IVb phase of barium

    Directory of Open Access Journals (Sweden)

    Alla Arakcheeva

    2017-03-01

    Full Text Available The host–guest structures of elements at high pressure discovered a decade ago still leave many open questions due to the lack of precise models based on full exploitation of the diffraction data. This concerns in particular Ba IV, which is stable in the range 12–45 GPa. With the example of phase Ba IVb, which is characterized here for the first time, a systematic analysis is presented of possible host–guest structure models based on high-quality single-crystal diffraction data obtained with synchrotron radiation at six different pressures between 16.5 and 19.6 GPa. It is shown that a new incommensurately modulated (IM structure model better fits the experimental data. Unlike the composite models which are commonly reported for the Ba IV phases, the IM model reveals a density wave and its pressure-dependent evolution. The crucial role played by the selected model in the interpretation of structure evolution under pressure is discussed. The findings give a new experimental basis for a better understanding of the nature of host–guest structures.

  12. Characterization and modeling of atomic layer deposited high-density trench capacitors in silicon

    NARCIS (Netherlands)

    Matters-Kammerer, M.K.; Jinesh, K.B.; Rijks, T.G.S.M.; Roozeboom, F.; Klootwijk, J.H.

    2012-01-01

    A detailed electrical analysis of multiple layer trench capacitors fabricated in silicon with atomic-layer-deposited Al 2O 3 and TiN is presented. It is shown that in situ ozone annealing of the Al 2O 3 layers prior to the TiN electrode deposition significantly improves the electric properties of th

  13. Broadening of the Spectral Atomic Lines Analysis in High Density Argon Corona Plasma by Using Voigt Profile

    Science.gov (United States)

    Nur, M.; Bonifaci, N.; Denat, A.; Atrazhev, V. M.

    2015-06-01

    Studies of spectrum emission from high density argon plasma corona has been done. The analysis of the boardening of spectral atomic lines of Ar-I profile has been curried out by using an empirical approximation based on a Voigt profile. Full-width at half-maximum (FWHM) of the spectral-lines of 763.5 nm has been determined from atmospheric pressure until liquid state. The study liquid argon was curried out in a variation of temperature from K to 151.2 K and hydrostatics pressure from 2.1 MPa to 6.4 MPa. These pressure gives the densities N∞ (i.e. density very far from ionization zone) a variation from 1.08 1022 to 2.11 1022 cm-3. FWHM of Voigt approximation (Wv) of the line 763,5 nm of 'Ar I for: the emission lamp very low pressure (Wv = 0,160 nm) and our corona discharge at a pressure of MPa (Wv = 0,67 nm) and at a pressure of 9,5 MPa (Wv = 1,16 nm). In gas, corona plasma has been generated from 0.1 MPa to 9.5 MPa. We found that the broadening spectral line increase by increasing densities both for. the spectral-lines of 763.5 nm and 696.5 nm. We concluded that broadening of spectrum cause of Van der Waals force.

  14. Beyond optical molasses: 3D raman sideband cooling of atomic cesium to high phase-space density

    Science.gov (United States)

    Kerman; Vuletic; Chin; Chu

    2000-01-17

    We demonstrate a simple, general purpose method to cool neutral atoms. A sample containing 3x10(8) cesium atoms prepared in a magneto-optical trap is cooled and simultaneously spin polarized in 10 ms at a density of 1.1x10(11) cm (-3) to a phase space density nlambda(3)(dB) = 1/500, which is almost 3 orders of magnitude higher than attainable in free space with optical molasses. The technique is based on 3D degenerate Raman sideband cooling in optical lattices and remains efficient even at densities where the mean lattice site occupation is close to unity.

  15. Coating and functionalization of high density ion track structures by atomic layer deposition

    Science.gov (United States)

    Mättö, Laura; Szilágyi, Imre M.; Laitinen, Mikko; Ritala, Mikko; Leskelä, Markku; Sajavaara, Timo

    2016-10-01

    In this study flexible TiO2 coated porous Kapton membranes are presented having electron multiplication properties. 800 nm crossing pores were fabricated into 50 μm thick Kapton membranes using ion track technology and chemical etching. Consecutively, 50 nm TiO2 films were deposited into the pores of the Kapton membranes by atomic layer deposition using Ti(iOPr)4 and water as precursors at 250 °C. The TiO2 films and coated membranes were studied by scanning electron microscopy (SEM), X-ray diffraction (XRD) and X-ray reflectometry (XRR). Au metal electrode fabrication onto both sides of the coated foils was achieved by electron beam evaporation. The electron multipliers were obtained by joining two coated membranes separated by a conductive spacer. The results show that electron multiplication can be achieved using ALD-coated flexible ion track polymer foils.

  16. Atomic force microscopic study of the structure of high-density polyethylene deformed in liquid medium by crazing mechanism.

    Science.gov (United States)

    Bagrov, D V; Yarysheva, A Y; Rukhlya, E G; Yarysheva, L M; Volynskii, A L; Bakeev, N F

    2014-02-01

    A procedure has been developed for the direct atomic force microscopic (AFM) examination of the native structure of high-density polyethylene (HDPE) deformed in an adsorption-active liquid medium (AALM) by the crazing mechanism. The AFM investigation has been carried out in the presence of a liquid medium under conditions preventing deformed films from shrinkage. Deformation of HDPE in AALM has been shown to proceed through the delocalized crazing mechanism and result in the development of a fibrillar-porous structure. The structural parameters of the crazed polymer have been determined. The obtained AFM images demonstrate a nanosized nonuniformity of the deformation and enable one to observe the structural rearrangements that take place in the deformed polymer after removal of the liquid medium and stress relaxation. A structural similarity has been revealed between HDPE deformed in the AALM and hard elastic polymers.

  17. Coating and functionalization of high density ion track structures by atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Mättö, Laura [Department of Physics, University of Jyväskylä, P.O. Box 35 (YFL), FI-40014 (Finland); Szilágyi, Imre M., E-mail: imre.szilagyi@mail.bme.hu [Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szent Gellért tér 4, Budapest H-1111 (Hungary); MTA-BME Technical Analytical Research Group, Szent Gellért tér 4, Budapest H-1111 (Hungary); Department of Chemistry, University of Helsinki, P.O. Box 55, Helsinki FI-00014 (Finland); Laitinen, Mikko [Department of Physics, University of Jyväskylä, P.O. Box 35 (YFL), FI-40014 (Finland); Ritala, Mikko; Leskelä, Markku [Department of Chemistry, University of Helsinki, P.O. Box 55, Helsinki FI-00014 (Finland); Sajavaara, Timo [Department of Physics, University of Jyväskylä, P.O. Box 35 (YFL), FI-40014 (Finland)

    2016-10-01

    In this study flexible TiO{sub 2} coated porous Kapton membranes are presented having electron multiplication properties. 800 nm crossing pores were fabricated into 50 μm thick Kapton membranes using ion track technology and chemical etching. Consecutively, 50 nm TiO{sub 2} films were deposited into the pores of the Kapton membranes by atomic layer deposition using Ti({sup i}OPr){sub 4} and water as precursors at 250 °C. The TiO{sub 2} films and coated membranes were studied by scanning electron microscopy (SEM), X-ray diffraction (XRD) and X-ray reflectometry (XRR). Au metal electrode fabrication onto both sides of the coated foils was achieved by electron beam evaporation. The electron multipliers were obtained by joining two coated membranes separated by a conductive spacer. The results show that electron multiplication can be achieved using ALD-coated flexible ion track polymer foils. - Highlights: • Porous Kapton membranes were obtained by ion track technology and chemical etching. • TiO{sub 2} films were deposited by ALD into the pores of the Kapton membranes. • TiO{sub 2} nanotube array was prepared by removing the polymer core. • MCP structures were obtained from the coated membranes. • Electron multiplication was achieved using the ALD-coated Kapton foils.

  18. Bonding charge density from atomic perturbations.

    Science.gov (United States)

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

    2015-05-15

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

  19. Development of High-Density U/Al Dispersion Plates For Mo-99 Production Using Atomized Uranium Powder

    Energy Technology Data Exchange (ETDEWEB)

    Ryu, Ho Jin [Korea Advanced Institute of Science and Technology, Daejeon (Korea, Republic of); Kim, Chang Kyu; Park, Jong Man [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Sim, Moon Soo; Lee, Jong Hyun [Chungnam National Univ., Daejeon (Korea, Republic of)

    2013-12-15

    Uranium metal particle dispersion plates have been proposed as targets for Molybdenum-99 (Mo-99) production to improve the radioisotope production efficiency of conventional low enriched uranium targets. In this study, uranium powder was produced by centrifugal atomization, and miniature target plates containing uranium particles in an aluminum matrix with uranium densities up to 9 g-U/cm{sup 3} were fabricated. Additional heat treatment was applied to convert the uranium particles into UAl{sub x} compounds by a chemical reaction of the uranium particles and aluminum matrix. Thus, these target plates can be treated with the same alkaline dissolution process that is used for conventional UAl{sub x} dispersion targets, while increasing the uranium density in the target plates.

  20. High Atom Number in Microsized Atom Traps

    Science.gov (United States)

    2015-12-14

    Final Performance Report on ONR Grant N00014-12-1-0608 High atom number in microsized atom traps for the period 15 May 2012 through 14 September...TYPE Final Technical Report 3. DATES COVERED (From - To) 05/15/2012-09/14/2012 4. TITLE AND SUBTITLE High atom number in microsized atom traps...forces for implementing a small-footprint, large-number atom -chip instrument. Bichromatic forces rely on absorption and stimulated emission to produce

  1. Development of a high dynamic range spectroscopic system for observation of neutral hydrogen atom density distribution in Large Helical Device core plasma

    Energy Technology Data Exchange (ETDEWEB)

    Fujii, K., E-mail: fujii@me.kyoto-u.ac.jp; Atsumi, S.; Watanabe, S.; Shikama, T.; Hasuo, M. [Department of Mechanical Engineering and Science, Graduate School of Engineering, Kyoto University, Kyoto 606-8540 (Japan); Goto, M.; Morita, S. [National Institute for Fusion Science, Toki 509-5292 (Japan)

    2014-02-15

    We report development of a high dynamic range spectroscopic system comprising a spectrometer with 30% throughput and a camera with a low-noise fast-readout complementary metal-oxide semiconductor sensor. The system achieves a 10{sup 6} dynamic range (∼20 bit resolution) and an instrumental function approximated by a Voigt profile with Gauss and Lorentz widths of 31 and 0.31 pm, respectively, for 656 nm light. The application of the system for line profile observations of the Balmer-α emissions from high temperature plasmas generated in the Large Helical Device is also presented. In the observed line profiles, emissions are detected in far wings more than 1.0 nm away from the line center, equivalent to neutral hydrogen atom kinetic energies above 1 keV. We evaluate atom density distributions in the core plasma by analyzing the line profiles.

  2. Two-stage magneto-optical trapping and narrow-line cooling of $^6$Li atoms to high phase-space density

    CERN Document Server

    Sebastian, Jimmy; Li, Ke; Gan, Huat Chai Jaren; Li, Wenhui; Dieckmann, Kai

    2014-01-01

    We report an experimental study of peak and phase-space density of a two-stage magneto-optical trap (MOT) of 6-Li atoms, which exploits the narrower $2S_{1/2}\\rightarrow 3P_{3/2}$ ultra-violet (UV) transition at 323 nm following trapping and cooling on the more common D2 transition at 671 nm. The UV MOT is loaded from a red MOT and is compressed to give a high phase-space density up to $3\\times 10^{-4}$. Temperatures as low as 33 $\\mu$K are achieved on the UV transition. We study the density limiting factors and in particular find a value for the light-assisted collisional loss coefficient of $1.3 \\pm0.4\\times10^{-10}\\,\\textrm{cm}^3/\\textrm{s}$ for low repumping intensity.

  3. Force Density Balance inside the Hydrogen Atom

    CERN Document Server

    Himpsel, F J

    2015-01-01

    Motivated by the long-debated question about the internal stability of the electron, the force densities acting on the charge density of the 1s electron in the H atom are investigated. The problem is mapped onto the canonical formalism for a classical Dirac field coupled to the electric field of an external point charge. An explicit calculation shows that the attractive Coulomb force density is balanced exactly at every point in space by the repulsive confinement force density. The latter requires evaluating the divergence of the stress tensor for the 1s solution of the Dirac equation. Such a local force balance goes beyond the global stability criteria that are usually given for the H atom. This concept is extended to the internal stability of any charged particle by investigating the force densities acting on its surrounding vacuum polarization. At large distances one has to consider only the charge density of virtual electrons and positrons, induced by a point charge in the vacuum of quantum electrodynamic...

  4. Dancing with Energetic Nitrogen Atoms: Versatile N-Functionalization Strategies for N-Heterocyclic Frameworks in High Energy Density Materials.

    Science.gov (United States)

    Yin, Ping; Zhang, Qinghua; Shreeve, Jean'ne M

    2016-01-19

    Nitrogen-rich heterocycles represent a unique class of energetic frameworks featuring high heats of formation and high nitrogen content, which have generated considerable research interest in the field of high energy density materials (HEDMs). Although traditional C-functionalization methodology of aromatic hydrocarbons has been fully established, studies on N-functionalization strategies of nitrogen-containing heterocycles still have great potential to be exploited by virtue of forming diverse N-X bonds (X = C, N, O, B, halogen, etc.), which are capable of regulating energy performance and the stability of the resulting energetic compounds. In this sense, versatile N-functionalization of N-heterocyclic frameworks offers a flexible strategy to meet the requirements of developing new-generation HEDMs. In this Account, the role of strategic N-functionalization in designing new energetic frameworks, including the formation of N-C, N-N, N-O, N-B and N-halogen bonds, is emphasized. In the family of N-functionalized HEDMs, energetic derivatives, by virtue of forming N-C bonds, are the most widely used type due to the good nucleophilic capacity of most heterocyclic backbones. Although introduction of carbon tends to decrease energetic performance, significant improvement in material sensitivity makes this strategy attractive for safety concerns. More importantly, most "explosophores" can be readily introduced into the N-C linkage, thus providing a promising route to various HEDMs. Formation of additional N-N bonds typically gives rise to higher heats of formation, implying the potential enhancement in detonation performance. In many cases, the increased hydrogen bonding interactions within N-N functionalized heterocycles also improve thermal stability accordingly. Introduction of a single N,N'-azo bridge into several azole moieties leads to an extended nitrogen chain, demonstrating a new strategy for designing high-nitrogen compounds. The strategy of N-O functionalization

  5. Plasma-Assisted Atomic Layer Deposition of High-Density Ni Nanoparticles for Amorphous In-Ga-Zn-O Thin Film Transistor Memory

    Science.gov (United States)

    Qian, Shi-Bing; Wang, Yong-Ping; Shao, Yan; Liu, Wen-Jun; Ding, Shi-Jin

    2017-02-01

    For the first time, the growth of Ni nanoparticles (NPs) was explored by plasma-assisted atomic layer deposition (ALD) technique using NiCp2 and NH3 precursors. Influences of substrate temperature and deposition cycles on ALD Ni NPs were studied by field emission scanning electron microscope and X-ray photoelectron spectroscopy. By optimizing the process parameters, high-density and uniform Ni NPs were achieved in the case of 280 °C substrate temperature and 50 deposition cycles, exhibiting a density of 1.5 × 1012 cm-2 and a small size of 3 4 nm. Further, the above Ni NPs were used as charge storage medium of amorphous indium-gallium-zinc oxide (a-IGZO) thin film transistor (TFT) memory, demonstrating a high storage capacity for electrons. In particular, the nonvolatile memory exhibited an excellent programming characteristic, e.g., a large threshold voltage shift of 8.03 V was obtained after being programmed at 17 V for 5 ms.

  6. High Energy Density Laboratory Astrophysics

    CERN Document Server

    Lebedev, Sergey V

    2007-01-01

    During the past decade, research teams around the world have developed astrophysics-relevant research utilizing high energy-density facilities such as intense lasers and z-pinches. Every two years, at the International conference on High Energy Density Laboratory Astrophysics, scientists interested in this emerging field discuss the progress in topics covering: - Stellar evolution, stellar envelopes, opacities, radiation transport - Planetary Interiors, high-pressure EOS, dense plasma atomic physics - Supernovae, gamma-ray bursts, exploding systems, strong shocks, turbulent mixing - Supernova remnants, shock processing, radiative shocks - Astrophysical jets, high-Mach-number flows, magnetized radiative jets, magnetic reconnection - Compact object accretion disks, x-ray photoionized plasmas - Ultrastrong fields, particle acceleration, collisionless shocks. These proceedings cover many of the invited and contributed papers presented at the 6th International Conference on High Energy Density Laboratory Astrophys...

  7. Investigation of the on-axis atom number density in the supersonic gas jet under high gas backing pressure by simulation

    Directory of Open Access Journals (Sweden)

    Guanglong Chen

    2015-10-01

    Full Text Available The supersonic gas jets from conical nozzles are simulated using 2D model. The on-axis atom number density in gas jet is investigated in detail by comparing the simulated densities with the idealized densities of straight streamline model in scaling laws. It is found that the density is generally lower than the idealized one and the deviation between them is mainly dependent on the opening angle of conical nozzle, the nozzle length and the gas backing pressure. The density deviation is then used to discuss the deviation of the equivalent diameter of a conical nozzle from the idealized deq in scaling laws. The investigation on the lateral expansion of gas jet indicates the lateral expansion could be responsible for the behavior of the density deviation. These results could be useful for the estimation of cluster size and the understanding of experimental results in laser-cluster interaction experiments.

  8. Structure of the electron momentum density of atomic systems

    Energy Technology Data Exchange (ETDEWEB)

    Romera, E.; Dehesa, J.S. [Granada Univ. (Spain). Dept. de Fisica Moderna; Koga, T. [Department of Applied Chemistry, Muroran Institute of Technology, Muroran, Hokkaido 050 (Japan)

    1997-12-01

    The present paper addresses the controversial problem on the nonmonotonic behavior of the spherically-averaged momentum density {gamma}(p) observed previously for some ground-state atoms based on the Roothaan-Hartree-Fock (RHF) wave functions of Clementi and Roetti. Highly accurate RHF wave functions of Koga et al. are used to study the existence of extrema in the momentum density {gamma}(p) of all the neutral atoms from hydrogen to xenon. Three groups of atoms are clearly identified according to the nonmonotonicity parameter {mu}, whose value is either equal to, larger, or smaller than unity. Additionally, it is found that the function p{sup -{alpha}} {gamma}(p) is (i) monotonically decreasing from the origin for {alpha}{>=}0.75, (ii) convex for {alpha}{>=}1.35, and (iii) logarithmically convex for {alpha}{>=}3.64 for all the neutral atoms with nuclear charges Z = 1-54. Finally, these monotonicity properties are applied to derive simple yet general inequalities which involve three momentum moments left angle p{sup t} right angle. These inequalities not only generalize similar inequalities reported so far but also allow us to correlate some fundamental atomic quantities, such as the electron-electron repulsion energy and the peak height of Compton profile, in a simple manner. (orig.) 40 refs.

  9. Effect of energetic oxygen atoms on neutral density models.

    Science.gov (United States)

    Rohrbaugh, R. P.; Nisbet, J. S.

    1973-01-01

    The dissociative recombination of O2(+) and NO(+) in the F region results in the production of atomic oxygen and atomic nitrogen with substantially greater kinetic energy than the ambient atoms. In the exosphere these energetic atoms have long free paths. They can ascend to altitudes of several thousand kilometers and can travel horizontally to distances of the order of the earth's radius. The distribution of energetic oxygen atoms is derived by means of models of the ion and neutral densities for quiet and disturbed solar conditions. A distribution technique is used to study the motion of the atoms in the collision-dominated region. Ballistic trajectories are calculated in the spherical gravitational field of the earth. The present calculations show that the number densities of energetic oxygen atoms predominate over the ambient atomic oxygen densities above 1000 km under quiet solar conditions and above 1600 km under disturbed solar conditions.

  10. High Density Matter

    Directory of Open Access Journals (Sweden)

    Stone J.R.

    2013-12-01

    Full Text Available The microscopic composition and properties of matter at super-saturation densities have been the subject of intense investigation for decades. The scarcity of experimental and observational data has led to the necessary reliance on theoretical models. There remains great uncertainty in these models which, of necessity, have to go beyond the over-simple assumption that high density matter consists only of nucleons and leptons. Heavy strange baryons, mesons and quark matter in different forms and phases have to be included to fulfil basic requirements of fundamental laws of physics. In this contribution latest developments in construction of the Equation of State (EoS of high-density matter at zero and finite temperature assuming different composition of matter will be discussed. Critical comparison of model EoS with available experimental data from heavy ion collisions and observations on neutron stars, including gravitational mass, radii and cooling patterns and data on X-ray burst sources and low mass X-ray binaries are made. Fundamental differences between the EoS of low-density, high temperature matter, such as is created in heavy ion collisions and of high-density, low temperature compact objects is discussed.

  11. Inactivation of Penicillium digitatum Spores by a High-Density Ground-State Atomic Oxygen-Radical Source Employing an Atmospheric-Pressure Plasma

    Science.gov (United States)

    Iseki, Sachiko; Hashizume, Hiroshi; Jia, Fengdong; Takeda, Keigo; Ishikawa, Kenji; Ohta, Takayuki; Ito, Masafumi; Hori, Masaru

    2011-11-01

    Penicillium digitatum spores were inactivated using an oxygen-radical source that supplies only neutral oxygen radicals. Vacuum ultraviolet absorption spectroscopy was used to measure the ground-state atomic oxygen [O (3Pj)] densities and they were estimated to be in the range of 1014-1015 cm-3. The inactivation rate of P. digitatum spores was correlated with the O (3Pj) density. The result indicates that O (3Pj) is the dominant species in the inactivation. The inactivation rate constant of P. digitatum spores by O (3Pj) was estimated to be on the order of 10-17 cm3 s-1 from the measured O (3Pj) densities and inactivation rates.

  12. High steady-state column density of I((2)P3/2) atoms from I2 photodissociation at 532 nm: Towards parity non-conservation measurements.

    Science.gov (United States)

    Katsoprinakis, G E; Chatzidrosos, G; Kypriotakis, J A; Stratakis, E; Rakitzis, T P

    2016-09-15

    Steady-state column densities of 10(17) cm(-2) of I((2)P3/2) atoms are produced from photodissociation of I2 vapour at 290.5 K using 5 W of 532 nm laser light. Recombination of the I((2)P3/2) atoms at the cell walls is minimized by coating the cell surface with a hydrophobic silane (dimethyldichlorosilane/DMDCS). Operation at room temperature, and at an I2 vapour pressure of ~0.2 mbar, without using a buffer gas, allows relatively low Lorentz and Doppler widths of ~2π × 1.5 (FWHM) and ~2π × 150 (HW at 1/e(2)) Mrad/s, respectively, at the M1 transition of atomic iodine at 1315 nm. These high column densities and low linewidths are favorable for parity nonconservation optical rotation measurements near this M1 transition. Furthermore, as the cell is completely sealed, this method of production of high-density (127)I((2)P3/2) atoms is also compatible with using iodine radioisotopes, such as for the production of high-density (129)I((2)P3/2).

  13. High steady-state column density of I(2P3/2) atoms from I2 photodissociation at 532 nm: Towards parity non-conservation measurements

    Science.gov (United States)

    Katsoprinakis, G. E.; Chatzidrosos, G.; Kypriotakis, J. A.; Stratakis, E.; Rakitzis, T. P.

    2016-09-01

    Steady-state column densities of 1017 cm-2 of I(2P3/2) atoms are produced from photodissociation of I2 vapour at 290.5 K using 5 W of 532 nm laser light. Recombination of the I(2P3/2) atoms at the cell walls is minimized by coating the cell surface with a hydrophobic silane (dimethyldichlorosilane/DMDCS). Operation at room temperature, and at an I2 vapour pressure of ~0.2 mbar, without using a buffer gas, allows relatively low Lorentz and Doppler widths of ~2π × 1.5 (FWHM) and ~2π × 150 (HW at 1/e2) Mrad/s, respectively, at the M1 transition of atomic iodine at 1315 nm. These high column densities and low linewidths are favorable for parity nonconservation optical rotation measurements near this M1 transition. Furthermore, as the cell is completely sealed, this method of production of high-density 127I(2P3/2) atoms is also compatible with using iodine radioisotopes, such as for the production of high-density 129I(2P3/2).

  14. Theoretical study of atoms by the electronic kinetic energy density and stress tensor density

    CERN Document Server

    Nozaki, Hiroo; Tachibana, Akitomo

    2016-01-01

    We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration, specifically the rigged quantum electrodynamics. We compute the zero surfaces of the electronic kinetic energy density, which we call the electronic interfaces, of the atoms. We find that their sizes exhibit clear periodicity and are comparable to the conventional atomic and ionic radii. We also compute the electronic stress tensor density and its divergence, tension density, of the atoms, and discuss how their electronic structures are characterized by them.

  15. Experimental level densities of atomic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Guttormsen, M.; Bello Garrote, F.L.; Eriksen, T.K.; Giacoppo, F.; Goergen, A.; Hagen, T.W.; Klintefjord, M.; Larsen, A.C.; Nyhus, H.T.; Renstroem, T.; Rose, S.J.; Sahin, E.; Siem, S.; Tornyi, T.G.; Tveten, G.M. [University of Oslo, Department of Physics, Oslo (Norway); Aiche, M.; Ducasse, Q.; Jurado, B. [University of Bordeaux, CENBG, CNRS/IN2P3, B.P. 120, Gradignan (France); Bernstein, L.A.; Bleuel, D.L. [Lawrence Livermore National Laboratory, Livermore, CA (United States); Byun, Y.; Voinov, A. [Ohio University, Department of Physics and Astronomy, Athens, Ohio (United States); Gunsing, F. [CEA Saclay, DSM/Irfu/SPhN, Cedex (France); Lebois, L.; Leniau, B.; Wilson, J. [Institut de Physique Nucleaire d' Orsay, Orsay Cedex (France); Wiedeking, M. [iThemba LABS, P.O. Box 722, Somerset West (South Africa)

    2015-12-15

    It is almost 80 years since Hans Bethe described the level density as a non-interacting gas of protons and neutrons. In all these years, experimental data were interpreted within this picture of a fermionic gas. However, the renewed interest of measuring level density using various techniques calls for a revision of this description. In particular, the wealth of nuclear level densities measured with the Oslo method favors the constant-temperature level density over the Fermi-gas picture. From the basis of experimental data, we demonstrate that nuclei exhibit a constant-temperature level density behavior for all mass regions and at least up to the neutron threshold. (orig.)

  16. Experimental level densities of atomic nuclei

    CERN Document Server

    Guttormsen, M; Garrote, F L Bello; Bernstein, L A; Bleuel, D L; Byun, Y; Ducasse, Q; Eriksen, T K; Giacoppo, F; Görgen, A; Gunsing, F; Hagen, T W; Jurado, B; Klintefjord, M; Larsen, A C; Lebois, L; Leniau, B; Nyhus, H T; Renstrøm, T; Rose, S J; Sahin, E; Siem, S; Tornyi, T G; Tveten, G M; Voinov, A; Wiedeking, M; Wilson, J

    2015-01-01

    It is almost 80 years since Hans Bethe described the level density as a non-interacting gas of protons and neutrons. In all these years, experimental data were interpreted within this picture of a fermionic gas. However, the renewed interest of measuring level density using various techniques calls for a revision of this description. In particular, the wealth of nuclear level densities measured with the Oslo method favors the constant-temperature level density over the Fermi-gas picture. From the basis of experimental data, we demonstrate that nuclei exhibit a constant-temperature level density behavior for all mass regions and at least up to the neutron threshold.

  17. High Field Seeking State Atom Laser and Properties of Flux

    Institute of Scientific and Technical Information of China (English)

    XIA Lin; XIONG Wei; YANG Fan; YI Lin; ZHOU Xiao-Ji; CHEN Xu-Zong

    2008-01-01

    We present an experimental study on the continuous atom laser. The experiments show that a high field seeking state atom laser with stable flux can be formed by increasing the strength of outcoupling before large density fluctuations appear. It is easy to obtain a long length or high speed output with this kind of atom laser.

  18. Atomic volumes and polarizabilities in density-functional theory.

    Science.gov (United States)

    Kannemann, Felix O; Becke, Axel D

    2012-01-21

    Becke and Johnson introduced an ad hoc definition of atomic volume [J. Chem. Phys. 124, 014204 (2006)] in order to obtain atom-in-molecule polarizabilities from free-atom polarizabilities in their nonempirical exchange-hole dipole moment model of dispersion interactions. Here we explore the dependence of Becke-Johnson atomic volumes on basis sets and density-functional approximations and provide reference data for all atoms H-Lr. A persuasive theoretical foundation for the Becke-Johnson definition is also provided.

  19. High-energy atomic physics

    CERN Document Server

    Drukarev, Evgeny G

    2016-01-01

    This self-contained text introduces readers to the field of high-energy atomic physics - a new regime of photon-atom interactions in which the photon energies significantly exceed the atomic or molecular binding energies, and which opened up with the recent advent of new synchrotron sources. From a theoretical point of view, a small-parameter characteristic of the bound system emerged, making it possible to perform analytic perturbative calculations that can in turn serve as benchmarks for more powerful numerical computations. The first part of the book introduces readers to the foundations of this new regime and its theoretical treatment. In particular, the validity of the small-parameter perturbation expansion and of the lowest-order approximation is critically reviewed. The following chapters then apply these insights to various atomic processes, such as photoionization as a many-body problem, dominant mechanisms for the production of ions at higher energies, Compton scattering and ionization accompanied b...

  20. High Density QCD

    CERN Document Server

    Ducati, M B G

    2001-01-01

    The dynamics of high partonic density QCD is presented considering, in the double logarithm approximation, the parton recombination mechanism built in the AGL formalism, developed including unitarity corrections for the nucleon as well for nucleus. It is shown that these corrections are under theoretical control. The resulting non linear evolution equation is solved in the asymptotic regime, and a comprehensive phenomenology concerning Deep Inelastic Scattering like $F_2$, $F_L$, $F_2^c$. $\\partial F_2/ \\partial \\ln Q^2$, $\\partial F^A_2/ \\partial \\ln Q^2$, etc, is presented. The connection of our formalism with the DGLAP and BFKL dynamics, and with other perturbative (K) and non-perturbative (MV-JKLW) approaches is analised in detail. The phenomena of saturation due to shadowing corrections and the relevance of this effect in ion physics and heavy quark production is emphasized. The implications to e-RHIC, HERA-A, and LHC physics and some open questions are mentioned.

  1. Understanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis.

    Science.gov (United States)

    Ochoa-Calle, A J; Zicovich-Wilson, C M; Hernández-Lamoneda, R; Ramírez-Solís, A

    2015-03-10

    The experimentally characterized ε and ζ phases of solid oxygen are studied by periodic Hartree-Fock (HF) and Density Functional Theory calculations at pressures from 10 to 160 GPa using different types of exchange-correlation functionals with Gaussian atomic basis sets. Full geometry optimizations of the monoclinic C2/m (O2)4 unit cell were done to study the evolution of the structural and electronic properties with pressure. Vibrational calculations were performed at each pressure. While periodic HF does not predict the ε-ζ phase transition in the considered range, Local Density approximation and Generalized Gradient approximation methods predict too low transition pressures. The performance of hybrid functional methods is dependent on the amount of non-local HF exchange. PBE0, M06, B3PW91, and B3LYP approaches correctly predict the structural and electronic changes associated with the phase transition. GGA and hybrid functionals predict a pressure range where both phases coexist, but only the latter type of methods yield results in agreement with experiment. Using the optimized (O2)4 unit cell at each pressure we show, through CASSCF(8,8) calculations, that the greater accuracy of the optimized geometrical parameters with increasing pressure is due to a decreasing multireference character of the unit cell wave function. The mechanism of the transition from the non-conducting to the conducting ζ phase is explained through the Electron Pair Localization Function, which clearly reveals chemical bonding between O2 molecules in the ab crystal planes belonging to different unit cells due to much shorter intercell O2-O2 distances.

  2. Unified approach to nuclear densities from exotic atoms

    Science.gov (United States)

    Friedman, E.

    2009-09-01

    Parameters of nuclear density distributions are derived from least-squares fits to strong interaction observables in exotic atoms. Global analyses of antiprotonic and pionic atoms show reasonably good agreement between the two types of probes regarding the average behaviour of root-mean-square radii of the neutron distributions. Apparent conflict regarding the shape of the neutron distribution is attributed to different radial sensitivities of these two probes.

  3. Precision atomic beam density characterization by diode laser absorption spectroscopy

    Science.gov (United States)

    Oxley, Paul; Wihbey, Joseph

    2016-09-01

    We provide experimental and theoretical details of a simple technique to determine absolute line-of-sight integrated atomic beam densities based on resonant laser absorption. In our experiments, a thermal lithium beam is chopped on and off while the frequency of a laser crossing the beam at right angles is scanned slowly across the resonance transition. A lock-in amplifier detects the laser absorption signal at the chop frequency from which the atomic density is determined. The accuracy of our experimental method is confirmed using the related technique of wavelength modulation spectroscopy. For beams which absorb of order 1% of the incident laser light, our measurements allow the beam density to be determined to an accuracy better than 5% and with a precision of 3% on a time scale of order 1 s. Fractional absorptions of order 10-5 are detectable on a one-minute time scale when we employ a double laser beam technique which limits laser intensity noise. For a lithium beam with a thickness of 9 mm, we have measured atomic densities as low as 5 × 104 atoms cm-3. The simplicity of our technique and the details we provide should allow our method to be easily implemented in most atomic or molecular beam apparatuses.

  4. Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?

    Science.gov (United States)

    Brorsen, Kurt R; Yang, Yang; Pak, Michael V; Hammes-Schiffer, Sharon

    2017-05-04

    The development of approximate exchange-correlation functionals is critical for modern density functional theory. A recent analysis of atomic systems suggested that some modern functionals are straying from the path toward the exact functional because electron densities are becoming less accurate while energies are becoming more accurate since the year 2000. To investigate this trend for more chemically relevant systems, the electron densities in the bonding regions and the atomization energies are analyzed for a series of diatomic molecules with 90 different functionals. For hybrid generalized gradient approximation functionals developed since the year 2000, the errors in densities and atomization energies are decoupled; the accuracy of the energies remains relatively consistent while the accuracy of the densities varies significantly. Such decoupling is not observed for generalized gradient and meta-generalized gradient approximation functionals. Analysis of electron densities in bonding regions is found to be important for the evaluation of functionals for chemical systems.

  5. High Energy Density Capacitors for Pulsed Power Applications

    Science.gov (United States)

    2009-07-01

    high energy density energy storage capacitors. High efficency capacitors are available with energy densities as high as 3 J/cc for 1000 shots or...GENERAL ATOMICS ENERGY PRODUCTS Engineering Bulletin HIGH ENERGY DENSITY CAPACITORS FOR PULSED POWER APPLICATIONS Fred MacDougall, Joel...00-2009 4. TITLE AND SUBTITLE High Energy Density Capacitors for Pulsed Power Applications 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM

  6. Atomic hydrogen at high redshift

    NARCIS (Netherlands)

    Briggs, FH; Rickman, H

    2002-01-01

    After the production of the ionizing background by the first generation of stars, neutral gas must be confined to sufficiently high density to be self-shielding and remain neutral. Neutral gas is an identifier of the presence of confining gravitational potentials and a tracer of the kinematics of

  7. Atomic hydrogen at high redshift

    NARCIS (Netherlands)

    Briggs, FH; Rickman, H

    2002-01-01

    After the production of the ionizing background by the first generation of stars, neutral gas must be confined to sufficiently high density to be self-shielding and remain neutral. Neutral gas is an identifier of the presence of confining gravitational potentials and a tracer of the kinematics of th

  8. Density-dependent photoabsorption cross sections of atomic Xe

    Institute of Scientific and Technical Information of China (English)

    Ma Xiao-Guang

    2009-01-01

    The evolution of the photoabsorption cross sections of atomic xenon with number densities varying from ideal gas to condensed matter has been studied by an alternative view in the present work. The alternative expressions of the photoabsorption cross sections presented by Sun et al recently were used with the local field models that has proven to be generalized easily to multiatomic systems including molecules and condensed phase systems. The present results show that the variation of the photoabsorption cross sections of atomic xenon in the giant resonance region from the isolated to the condensed conditions is very small, which agrees well with the variation law of the solid and gas experiments.

  9. High density photovoltaic

    Energy Technology Data Exchange (ETDEWEB)

    Haigh, R.E.; Jacobson, G.F.; Wojtczuk, S. [Spire Corp., Bedford, MA (United States)

    1997-10-14

    Photovoltaic technology can directly generate high voltages in a solid state material through the series interconnect of many photovoltaic diodes. We are investigating the feasibility of developing an electrically isolated, high-voltage power supply using miniature photovoltaic devices that convert optical energy to electrical energy.

  10. High Energy Density Capacitors Project

    Data.gov (United States)

    National Aeronautics and Space Administration — NASA?s future space science missions cannot be realized without the state of the art energy storage devices which require high energy density, high reliability, and...

  11. Natural atomic orbital based energy density analysis: Implementation and applications

    Science.gov (United States)

    Baba, Takeshi; Takeuchi, Mari; Nakai, Hiromi

    2006-06-01

    We present an improvement of energy density analysis (EDA), which partitions the total energy obtained by Hartree-Fock and/or density functional theory calculations, with the use of the natural atomic orbital (NAO) [A.E. Reed et al., J. Chem. Phys. 83 (1985) 735] and Löwdin's symmetric-orthogonal orbital (LSO). The present NAO- and LSO-EDA schemes are applied to analyses of CO 2 and Li9+ with various basis sets. Numerical results confirm that NAO-EDA exhibits less basis-set dependence, while the conventional results are very sensitive to the adopted basis sets.

  12. Optimally focused cold atom systems obtained using density-density correlations.

    Science.gov (United States)

    Putra, Andika; Campbell, Daniel L; Price, Ryan M; De, Subhadeep; Spielman, I B

    2014-01-01

    Resonant absorption imaging is a common technique for detecting the two-dimensional column density of ultracold atom systems. In many cases, the system's thickness along the imaging direction greatly exceeds the imaging system's depth of field, making the identification of the optimally focused configuration difficult. Here we describe a systematic technique for bringing Bose-Einstein condensates (BEC) and other cold-atom systems into an optimal focus even when the ratio of the thickness to the depth of field is large: a factor of 8 in this demonstration with a BEC. This technique relies on defocus-induced artifacts in the Fourier-transformed density-density correlation function (the power spectral density, PSD). The spatial frequency at which these artifacts first appear in the PSD is maximized on focus; the focusing process therefore both identifies and maximizes the range of spatial frequencies over which the PSD is uncontaminated by finite-thickness effects.

  13. Effective atomic numbers and electron density of dosimetric material

    Directory of Open Access Journals (Sweden)

    Kaginelli S

    2009-01-01

    Full Text Available A novel method for determination of mass attenuation coefficient of x-rays employing NaI (Tl detector system and radioactive sources is described.in this paper. A rigid geometry arrangement and gating of the spectrometer at FWHM position and selection of absorber foils are all done following detailed investigation, to minimize the effect of small angle scattering and multiple scattering on the mass attenuation coefficient, m/r, value. Firstly, for standardization purposes the mass attenuation coefficients of elemental foils such as Aluminum, Copper, Molybdenum, Tantalum and Lead are measured and then, this method is utilized for dosimetric interested material (sulfates. The experimental mass attenuation coefficient values are compared with the theoretical values to find good agreement between the theory and experiment within one to two per cent. The effective atomic numbers of the biological substitute material are calculated by sum rule and from the graph. The electron density of dosimetric material is calculated using the effective atomic number. The study has discussed in detail the attenuation coefficient, effective atomic number and electron density of dosimetric material/biological substitutes.

  14. Beyond the local density approximation : improving density functional theory for high energy density physics applications.

    Energy Technology Data Exchange (ETDEWEB)

    Mattsson, Ann Elisabet; Modine, Normand Arthur; Desjarlais, Michael Paul; Muller, Richard Partain; Sears, Mark P.; Wright, Alan Francis

    2006-11-01

    A finite temperature version of 'exact-exchange' density functional theory (EXX) has been implemented in Sandia's Socorro code. The method uses the optimized effective potential (OEP) formalism and an efficient gradient-based iterative minimization of the energy. The derivation of the gradient is based on the density matrix, simplifying the extension to finite temperatures. A stand-alone all-electron exact-exchange capability has been developed for testing exact exchange and compatible correlation functionals on small systems. Calculations of eigenvalues for the helium atom, beryllium atom, and the hydrogen molecule are reported, showing excellent agreement with highly converged quantumMonte Carlo calculations. Several approaches to the generation of pseudopotentials for use in EXX calculations have been examined and are discussed. The difficult problem of finding a correlation functional compatible with EXX has been studied and some initial findings are reported.

  15. Electron densities and alkali atoms in exoplanet atmospheres

    Energy Technology Data Exchange (ETDEWEB)

    Lavvas, P. [GSMA, Université de Reims Champagne Ardenne, CNRS UMR 7331, Reims, 51687 France (France); Koskinen, T.; Yelle, R. V., E-mail: panayotis.lavvas@univ-reims.fr [Lunar and Planetary Laboratory, University of Arizona, Tucson, AZ 85719 (United States)

    2014-11-20

    We describe a detailed study on the properties of alkali atoms in extrasolar giant planets, and specifically focus on their role in generating the atmospheric free electron densities, as well as their impact on the transit depth observations. We focus our study on the case of HD 209458b, and we show that photoionization produces a large electron density in the middle atmosphere that is about two orders of magnitude larger than the density anticipated from thermal ionization. Our purely photochemical calculations, though, result in a much larger transit depth for K than observed for this planet. This result does not change even if the roles of molecular chemistry and excited state chemistry are considered for the alkali atoms. In contrast, the model results for the case of exoplanet XO-2b are in good agreement with the available observations. Given these results we discuss other possible scenarios, such as changes in the elemental abundances, changes in the temperature profiles, and the possible presence of clouds, which could potentially explain the observed HD 209458b alkali properties. We find that most of these scenarios cannot explain the observations, with the exception of a heterogeneous source (i.e., clouds or aerosols) under specific conditions, but we also note the discrepancies among the available observations.

  16. Application of Density Functional Theory to Systems Containing Metal Atoms

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.

    2006-01-01

    The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+n, MNO+, and MCO+2. The DFT works well for frequencies and geometries, even in case with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of successes as well as failures of DFT will be given.

  17. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections

    Energy Technology Data Exchange (ETDEWEB)

    Chai, Jeng-Da; Head-Gordon, Martin

    2008-06-14

    We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functionals [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)] to include empirical atom-atom dispersion corrections. The resulting functional, {omega}B97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, {omega}B97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while for covalent systems and kinetics, it performs noticeably better. Relative to our previous functionals, such as {omega}B97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.

  18. Saturation and High Density QCD

    OpenAIRE

    Mueller, A. H.

    2005-01-01

    Recent progress in understanding general properties of high energy scattering near the unitarity limit, where high density gluon components of the wavefunction are dominant, is reviewed. The similarity of the QCD problem and that of reaction-diffusion processes in statistical physics is emphasized. The energy dependence of the saturation momentum and the status of geometric scaling are discussed.

  19. Fixed-Point Optimization of Atoms and Density in DFT.

    Science.gov (United States)

    Marks, L D

    2013-06-11

    I describe an algorithm for simultaneous fixed-point optimization (mixing) of the density and atomic positions in Density Functional Theory calculations which is approximately twice as fast as conventional methods, is robust, and requires minimal to no user intervention or input. The underlying numerical algorithm differs from ones previously proposed in a number of aspects and is an autoadaptive hybrid of standard Broyden methods. To understand how the algorithm works in terms of the underlying quantum mechanics, the concept of algorithmic greed for different Broyden methods is introduced, leading to the conclusion that if a linear model holds that the first Broyden method is optimal, the second if a linear model is a poor approximation. How this relates to the algorithm is discussed in terms of electronic phase transitions during a self-consistent run which results in discontinuous changes in the Jacobian. This leads to the need for a nongreedy algorithm when the charge density crosses phase boundaries, as well as a greedy algorithm within a given phase. An ansatz for selecting the algorithm structure is introduced based upon requiring the extrapolated component of the curvature condition to have projected positive eigenvalues. The general convergence of the fixed-point methods is briefly discussed in terms of the dielectric response and elastic waves using known results for quasi-Newton methods. The analysis indicates that both should show sublinear dependence with system size, depending more upon the number of different chemical environments than upon the number of atoms, consistent with the performance of the algorithm and prior literature. This is followed by details of algorithm ranging from preconditioning to trust region control. A number of results are shown, finishing up with a discussion of some of the many open questions.

  20. High-density multicore fibers

    DEFF Research Database (Denmark)

    Takenaga, K.; Matsuo, S.; Saitoh, K.;

    2016-01-01

    High-density single-mode multicore fibers were designed and fabricated. A heterogeneous 30-core fiber realized a low crosstalk of −55 dB. A quasi-single-mode homogeneous 31-core fiber attained the highest core count as a single-mode multicore fiber....

  1. High density matter at RHIC

    Indian Academy of Sciences (India)

    Thomas S Ullrich

    2004-02-01

    QCD predicts a phase transition between hadronic matter and a quark-gluon plasma at high energy density. The relativistic heavy ion collider (RHIC) at Brookhaven National Laboratory is a new facility dedicated to the experimental study of matter under extreme conditions. Already the first round of experimental results at RHIC indicated that the conditions to create a new state of matter are indeed reached in the collisions of heavy nuclei. Studies of particle spectra and their correlations at low transverse momenta provide evidence of strong pressure gradients in the highly interacting dense medium and hint that we observe a system in thermal equilibrium. Recent runs with high statistics allow us to explore the regime of hard-scattering processes where the suppression of hadrons at large transverse momentum, and quenching of di-jets are observed thus providing further evidence for extreme high density matter created in collisions at RHIC.

  2. High density fluoride glass calorimeter

    Science.gov (United States)

    Xie, Q.; Scheltzbaum, J.; Akgun, U.

    2014-04-01

    The unprecedented radiation levels in current Large Hadron Collider runs, and plans to even increase the luminosity creates a need for new detector technologies to be investigated. Quartz plates to replace the plastic scintillators in current LHC calorimeters have been proposed in recent reports. Quartz based Cherenkov calorimeters can solve the radiation damage problem, however light production and transfer have proven to be challenging. This report summarizes the results from a computational study on the performance of a high-density glass calorimeter. High-density, scintillating, fluoride glass, CHG3, was used as the active material. This glass has been developed specifically for hadron collider experiments, and is known for fast response time, in addition to high light yield. Here, the details of a Geant4 model for a sampling calorimeter prototype with 20 layers, and its hadronic as well as electromagnetic performances are reported.

  3. Computing 1-D atomic densities in macromolecular simulations: the Density Profile Tool for VMD

    CERN Document Server

    Giorgino, Toni

    2013-01-01

    Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, energetics and dynamics of biomolecules. Specialized software packages are required to analyze simulated trajectories, either interactively or via scripts, to derive quantities of interest and provide insight for further experiments. This paper presents the Density Profile Tool, a package that enhances the Visual Molecular Dynamics environment with the ability to interactively compute and visualize 1-D projections of various density functions of molecular models. We describe how the plugin is used to perform computations both via a graphical interface and programmatically. Results are presented for realistic examples, all-atom bilayer models, showing how mass and electron densities readily provide measurements such as membrane thickness, location of structural elements, and how they compare to X-ray diffraction experiments.

  4. An investigation of high fractions of metastable helium atoms

    Institute of Scientific and Technical Information of China (English)

    X.P.Feng(冯贤平); B.W.James

    2003-01-01

    Penning type discharge was adopted to excite helium atoms. It is suitable for generating high densitymetastables at a range from 0.1 mTorr to 0.5 Tort. The highest metastable density of 3.5 × 1010 cm-3was observed at a static gas pressure of 0.5 Torr. The highest fraction of metastables (N21s/NHe) of 10-3in a low gas pressure was obtained. The variation of the magnetic field strength on the discharge doesnot result in a significant density change of the metastable helium atoms. When no magnetic field wasapplied, no discharge took place.

  5. High energy density aluminum battery

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Gilbert M.; Paranthaman, Mariappan Parans; Dai, Sheng; Dudney, Nancy J.; Manthiram, Arumugan; McIntyre, Timothy J.; Sun, Xiao-Guang; Liu, Hansan

    2016-10-11

    Compositions and methods of making are provided for a high energy density aluminum battery. The battery comprises an anode comprising aluminum metal. The battery further comprises a cathode comprising a material capable of intercalating aluminum or lithium ions during a discharge cycle and deintercalating the aluminum or lithium ions during a charge cycle. The battery further comprises an electrolyte capable of supporting reversible deposition and stripping of aluminum at the anode, and reversible intercalation and deintercalation of aluminum or lithium at the cathode.

  6. High energy density aluminum battery

    Science.gov (United States)

    Brown, Gilbert M.; Paranthaman, Mariappan Parans; Dai, Sheng; Dudney, Nancy J.; Manthiram, Arumugan; McIntyre, Timothy J.; Sun, Xiao-Guang; Liu, Hansan

    2016-10-11

    Compositions and methods of making are provided for a high energy density aluminum battery. The battery comprises an anode comprising aluminum metal. The battery further comprises a cathode comprising a material capable of intercalating aluminum or lithium ions during a discharge cycle and deintercalating the aluminum or lithium ions during a charge cycle. The battery further comprises an electrolyte capable of supporting reversible deposition and stripping of aluminum at the anode, and reversible intercalation and deintercalation of aluminum or lithium at the cathode.

  7. High density semiconductor nanodots by direct laser fabrication

    Science.gov (United States)

    Haghizadeh, Anahita; Yang, Haeyeon

    2016-03-01

    We report a direct method of fabricating high density nanodots on the GaAs(001) surfaces using laser irradiations on the surface. Surface images indicate that the large clumps are not accompanied with the formation of nanodots even though its density is higher than the critical density above which detrimental large clumps begin to show up in the conventional Stranski-Krastanov growth technique. Atomic force microscopy is used to image the GaAs(001) surfaces that are irradiated by high power laser pulses interferentially. The analysis suggests that high density quantum dots be fabricated directly on semiconductor surfaces.

  8. Optimal densities of alkali metal atoms in an optically pumped K-Rb hybrid atomic magnetometer considering the spatial distribution of spin polarization.

    Science.gov (United States)

    Ito, Yosuke; Sato, Daichi; Kamada, Keigo; Kobayashi, Tetsuo

    2016-07-11

    An optically pumped K-Rb hybrid atomic magnetometer can be a useful tool for biomagnetic measurements due to the high spatial homogeneity of its sensor property inside a cell. However, because the property varies depending on the densities of potassium and rubidium atoms, optimization of the densities is essential. In this study, by using the Bloch equations of K and Rb and considering the spatial distribution of the spin polarization, we confirmed that the calculation results of spin polarization behavior are in good agreement with the experimental data. Using our model, we calculated the spatial distribution of the spin polarization and found that the optimal density of K atoms is 3 × 1019 m-3 and the optimal density ratio is nK/nRb ~ 400 to maximize the output signal and enhance spatial homogeneity of the sensor property.

  9. Absolute number densities of helium metastable atoms determined by atomic absorption spectroscopy in helium plasma-based discharges used as ambient desorption/ionization sources for mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Reininger, Charlotte; Woodfield, Kellie [Brigham Young University, Department of Chemistry and Biochemistry, Provo, UT 84602 (United States); Keelor, Joel D.; Kaylor, Adam; Fernández, Facundo M. [Georgia Institute of Technology, School of Chemistry and Biochemistry, Atlanta, GA 30332 (United States); Farnsworth, Paul B., E-mail: paul_farnsworth@byu.edu [Brigham Young University, Department of Chemistry and Biochemistry, Provo, UT 84602 (United States)

    2014-10-01

    The absolute number densities of helium atoms in the 2s {sup 3}S{sub 1} metastable state were determined in four plasma-based ambient desorption/ionization sources by atomic absorption spectroscopy. The plasmas included a high-frequency dielectric barrier discharge (HF-DBD), a low temperature plasma (LTP), and two atmospheric-pressure glow discharges, one with AC excitation and the other with DC excitation. Peak densities in the luminous plumes downstream from the discharge capillaries of the HF-DBD and the LTP were 1.39 × 10{sup 12} cm{sup −3} and 0.011 × 10{sup 12} cm{sup −3}, respectively. Neither glow discharge produced a visible afterglow, and no metastable atoms were detected downstream from the capillary exits. However, densities of 0.58 × 10{sup 12} cm{sup −3} and 0.97 × 10{sup 12} cm{sup −3} were measured in the interelectrode regions of the AC and DC glow discharges, respectively. Time-resolved measurements of metastable atom densities revealed significant random variations in the timing of pulsed absorption signals with respect to the voltage waveforms applied to the discharges. - Highlights: • We determine He metastable number densities for four plasma types • The highest number densities were observed in a dielectric barrier discharge • No helium metastable atoms were observed downstream from the exits of glow discharges.

  10. High-power atomic xenon laser

    NARCIS (Netherlands)

    Witteman, W.J.; Peters, P.J.M.; Botma, H.; Botma, H.; Tskhai, S.N.; Udalov, Yu.B.; Mei, Q.C.; Mei, Qi-Chu; Ochkin, V.N.

    1995-01-01

    The high pressure atomic xenon laser is becoming the most promising light source in the wavelength region of a few microns. The merits are high efficiency (so far up to 8 percent), high output energies (15 J/liter at 9 bar), high continuous output power (more than 200 W/liter), no gas dissociation a

  11. Highly Dense Isolated Metal Atom Catalytic Sites

    DEFF Research Database (Denmark)

    Chen, Yaxin; Kasama, Takeshi; Huang, Zhiwei

    2015-01-01

    Atomically dispersed noble-metal catalysts with highly dense active sites are promising materials with which to maximise metal efficiency and to enhance catalytic performance; however, their fabrication remains challenging because metal atoms are prone to sintering, especially at a high metal...... loading. A dynamic process of formation of isolated metal atom catalytic sites on the surface of the support, which was achieved starting from silver nanoparticles by using a thermal surface-mediated diffusion method, was observed directly by using in situ electron microscopy and in situ synchrotron X......-ray diffraction. A combination of electron microscopy images with X-ray absorption spectra demonstrated that the silver atoms were anchored on five-fold oxygen-terminated cavities on the surface of the support to form highly dense isolated metal active sites, leading to excellent reactivity in catalytic oxidation...

  12. Numerical analysis of atomic density distribution in arc driven negative ion sources

    Energy Technology Data Exchange (ETDEWEB)

    Yamamoto, T., E-mail: t.yamamoto@ppl.appi.keio.ac.jp; Shibata, T.; Hatayama, A. [Graduate School of Science and Technology, Keio University, 3-14-1 Hiyoshi, Yokohama 223-8522 (Japan); Kashiwagi, M.; Hanada, M. [Japan Atomic Energy Agency (JAEA), 801-1 Mukouyama, Naka 311-0193 (Japan); Sawada, K. [Faculty of Engineering, Shinshu University, 4-17-1 Wakasato, Nagano 380-8553 (Japan)

    2014-02-15

    The purpose of this study is to calculate atomic (H{sup 0}) density distribution in JAEA 10 ampere negative ion source. A collisional radiative model is developed for the calculation of the H{sup 0} density distribution. The non-equilibrium feature of the electron energy distribution function (EEDF), which mainly determines the H{sup 0} production rate, is included by substituting the EEDF calculated from 3D electron transport analysis. In this paper, the H{sup 0} production rate, the ionization rate, and the density distribution in the source chamber are calculated. In the region where high energy electrons exist, the H{sup 0} production and the ionization are enhanced. The calculated H{sup 0} density distribution without the effect of the H{sup 0} transport is relatively small in the upper region. In the next step, the effect should be taken into account to obtain more realistic H{sup 0} distribution.

  13. Blockade involving high- n, n ~ 300 , strontium Rydberg atoms

    Science.gov (United States)

    Yoshida, Shuhei; Burgdörfer, Joachim; Zhang, Xinyue; Dunning, F. Barry

    2016-05-01

    The blockade of high- n strontium n1F3 Rydberg states contained in a hot atomic beam is investigated both theoretically and experimentally. One difficulty in such experiments is that, once created, Rydberg atoms move out of the excitation volume reducing blockade effects. While the effects of such motion are apparent, the data provide strong evidence of blockade, consistent with theoretical predictions. Because of their relatively high angular momentum (L = 3) , a pair of n1F3 Rydberg atoms have many degenerate states whose degeneracy is removed by Rydberg-Rydberg interactions yielding a high density of states near the target energy. To evaluate the effect of blockade not only the energy shifts but also the modification of the oscillator strengths for excitation have to be taken into account. The n-scaling of the interactions and the importance of high-order multipoles will also be discussed. Research supported by the NSF and Robert A. Welch Foundation.

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

    Energy Technology Data Exchange (ETDEWEB)

    El-Khoury, P

    1998-04-15

    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)

  15. Density matrix reconstruction of three-level atoms via Rydberg electromagnetically induced transparency

    Science.gov (United States)

    Gavryusev, V.; Signoles, A.; Ferreira-Cao, M.; Zürn, G.; Hofmann, C. S.; Günter, G.; Schempp, H.; Robert-de-Saint-Vincent, M.; Whitlock, S.; Weidemüller, M.

    2016-08-01

    We present combined measurements of the spatially resolved optical spectrum and the total excited-atom number in an ultracold gas of three-level atoms under electromagnetically induced transparency conditions involving high-lying Rydberg states. The observed optical transmission of a weak probe laser at the center of the coupling region exhibits a double peaked spectrum as a function of detuning, while the Rydberg atom number shows a comparatively narrow single resonance. By imaging the transmitted light onto a charge-coupled-device camera, we record hundreds of spectra in parallel, which are used to map out the spatial profile of Rabi frequencies of the coupling laser. Using all the information available we can reconstruct the full one-body density matrix of the three-level system, which provides the optical susceptibility and the Rydberg density as a function of spatial position. These results help elucidate the connection between three-level interference phenomena, including the interplay of matter and light degrees of freedom and will facilitate new studies of many-body effects in optically driven Rydberg gases.

  16. Density matrix reconstruction of three-level atoms via Rydberg electromagnetically induced transparency

    CERN Document Server

    Gavryusev, V; Ferreira-Cao, M; Zürn, G; Hofmann, C S; Günter, G; Schempp, H; Robert-de-Saint-Vincent, M; Whitlock, S; Weidemüller, M

    2016-01-01

    We present combined measurements of the spatially-resolved optical spectrum and the total excited-atom number in an ultracold gas of three-level atoms under electromagnetically induced transparency conditions involving high-lying Rydberg states. The observed optical transmission of a weak probe laser at the center of the coupling region exhibits a double peaked spectrum as a function of detuning, whilst the Rydberg atom number shows a comparatively narrow single resonance. By imaging the transmitted light onto a charge-coupled-device camera, we record hundreds of spectra in parallel, which are used to map out the spatial profile of Rabi frequencies of the coupling laser. Using all the information available we can reconstruct the full one-body density matrix of the three-level system, which provides the optical susceptibility and the Rydberg density as a function of spatial position. These results help elucidate the connection between three-level interference phenomena, including the interplay of matter and li...

  17. Density limits investigation and high density operation in EAST tokamak

    Science.gov (United States)

    Zheng, Xingwei; Li, Jiangang; Hu, Jiansheng; Liu, Haiqing; Jie, Yinxian; Wang, Shouxin; Li, Jiahong; Duan, Yanming; Li, Miaohui; Li, Yongchun; Zhang, Ling; Ye, Yang; Yang, Qingquan; Zhang, Tao; Cheng, Yingjie; Xu, Jichan; Wang, Liang; Xu, Liqing; Zhao, Hailin; Wang, Fudi; Lin, Shiyao; Wu, Bin; Lyu, Bo; Xu, Guosheng; Gao, Xiang; Shi, Tonghui; He, Kaiyang; Lan, Heng; Chu, Nan; Cao, Bin; Sun, Zhen; Zuo, Guizhong; Ren, Jun; Zhuang, Huidong; Li, Changzheng; Yuan, Xiaolin; Yu, Yaowei; Wang, Houyin; Chen, Yue; Wu, Jinhua; EAST Team

    2016-05-01

    Increasing the density in a tokamak is limited by the so-called density limit, which is generally performed as an appearance of disruption causing loss of plasma confinement, or a degradation of high confinement mode which could further lead to a H  →  L transition. The L-mode and H-mode density limit has been investigated in EAST tokamak. Experimental results suggest that density limits could be triggered by either edge cooling or excessive central radiation. The L-mode density limit disruption is generally triggered by edge cooling, which leads to the current profile shrinkage and then destabilizes a 2/1 tearing mode, ultimately resulting in a disruption. The L-mode density limit scaling agrees well with the Greenwald limit in EAST. The observed H-mode density limit in EAST is an operational-space limit with a value of 0.8∼ 0.9{{n}\\text{GW}} . High density H-mode heated by neutral beam injection (NBI) and lower hybrid current drive (LHCD) are analyzed, respectively. The constancy of the edge density gradients in H-mode indicates a critical limit caused perhaps by e.g. ballooning induced transport. The maximum density is accessed at the H  →  L transition which is generally caused by the excessive core radiation due to high Z impurities (Fe, Cu). Operating at a high density (>2.8× {{10}19} {{\\text{m}}-3} ) is favorable for suppressing the beam shine through NBI. High density H-mode up to 5.3× {{10}19}{{\\text{m}}-3}~≤ft(∼ 0.8{{n}\\text{GW}}\\right) could be sustained by 2 MW 4.6 GHz LHCD alone, and its current drive efficiency is studied. Statistics show that good control of impurities and recycling facilitate high density operation. With careful control of these factors, high density up to 0.93{{n}\\text{GW}} stable H-mode operation was carried out heated by 1.7 MW LHCD and 1.9 MW ion cyclotron resonance heating with supersonic molecular beam injection fueling.

  18. Laser cooling and trapping of atomic strontium for ultracold atom physics, high-precision spectroscopy and quantum sensors

    OpenAIRE

    Sorrentino, F.; Ferrari, G.; Poli, N.; Drullinger, R. E.; G. M. Tino

    2006-01-01

    This review describes the production of atomic strontium samples at ultra-low temperature and at high phase-space density, and their possible use for physical studies and applications. We describe the process of loading a magneto-optical trap from an atomic beam and preparing the sample for high precision measurements. Particular emphasis is given to the applications of ultracold Sr samples, spanning from optical frequency metrology to force sensing at micrometer scale.

  19. Luther-Emery Phase and Atomic-Density Waves in a Trapped Fermion Gas

    Science.gov (United States)

    Xianlong, Gao; Rizzi, M.; Polini, Marco; Fazio, Rosario; Tosi, M. P.; Campo, V. L., Jr.; Capelle, K.

    2007-01-01

    The Luther-Emery liquid is a state of matter that is predicted to occur in one-dimensional systems of interacting fermions and is characterized by a gapless charge spectrum and a gapped spin spectrum. In this Letter we discuss a realization of the Luther-Emery phase in a trapped cold-atom gas. We study by means of the density-matrix renormalization-group technique a two-component atomic Fermi gas with attractive interactions subject to parabolic trapping inside an optical lattice. We demonstrate how this system exhibits compound phases characterized by the coexistence of spin pairing and atomic-density waves. A smooth crossover occurs with increasing magnitude of the atom-atom attraction to a state in which tightly bound spin-singlet dimers occupy the center of the trap. The existence of atomic-density waves could be detected in the elastic contribution to the light-scattering diffraction pattern.

  20. Atomic physics with highly charged ions

    Energy Technology Data Exchange (ETDEWEB)

    Richard, P.

    1991-08-01

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

  1. High Energy Density Cryogenic Capacitors

    Science.gov (United States)

    2006-07-07

    solution cast coating process at General Atomics Advanced M aterials T echnologies ...PET Bolmet 5.0 77 LN2 520.00 3.62 3.00 OPP Exxon Mobil 13.0 77 LN2 646.15 3,23 1.74 PP Terfilm 8.5 295 RSO 670.59 3.16 1.58 PP Terfilm 8.5 77 LN2 572.55

  2. Exploring dipole blockade using high- n strontium Rydberg atoms

    Science.gov (United States)

    Zhang, Xinyue; Ye, Shuzhen; Dunning, F. Barry; Hiller, Moritz; Yoshida, Shuhei; Burgdörfer, Joachim

    2014-05-01

    Studies of the production of strongly-polarized quasi-1D high- n, n ~ 300 , strontium `` nF'' Rydberg states in an atomic beam by three-photon excitation in a weak dc field suggest that (in the absence of blockade effects) densities of ~106 cm-3 might be achieved. At such densities the interparticle separation, ~ 100 μm , becomes comparable to that at which dipole blockade effects are expected to become important. Apparatus modifications are underway to allow the exploration of blockade at very high- n and the effects of the high energy level density. Blockade is also being examined through calculations of the energy spectrum for two interaction atoms. Access to the blockade regime promises creation of Rydberg atoms at well-defined separations whose interactions can be coherently controlled using electric field pulses thereby enabling study of the dynamics of strongly-coupled Rydberg systems. Research supported by the NSF, the Robert A. Welch Foundation, and the FWF (Austria).

  3. On-site monitoring of atomic density number for an all-optical atomic magnetometer based on atomic spin exchange relaxation.

    Science.gov (United States)

    Zhang, Hong; Zou, Sheng; Chen, Xiyuan; Ding, Ming; Shan, Guangcun; Hu, Zhaohui; Quan, Wei

    2016-07-25

    We present a method for monitoring the atomic density number on site based on atomic spin exchange relaxation. When the spin polarization P ≪ 1, the atomic density numbers could be estimated by measuring magnetic resonance linewidth in an applied DC magnetic field by using an all-optical atomic magnetometer. The density measurement results showed that the experimental results the theoretical predictions had a good consistency in the investigated temperature range from 413 K to 463 K, while, the experimental results were approximately 1.5 ∼ 2 times less than the theoretical predictions estimated from the saturated vapor pressure curve. These deviations were mainly induced by the radiative heat transfer efficiency, which inevitably leaded to a lower temperature in cell than the setting temperature.

  4. Effective atomic numbers, electron densities and kinetic energy released in matter of vitamins for photon interaction

    Science.gov (United States)

    Shantappa, A.; Hanagodimath, S. M.

    2014-01-01

    Effective atomic numbers, electron densities of some vitamins (Retinol, Riboflavin, Niacin, Biotin, Folic acid, Cobalamin, Phylloquinone and Flavonoids) composed of C, H, O, N, Co, P and S have been calculated for total and partial photon interactions by the direct method for energy range 1 keV-100 GeV by using WinXCOM and kinetic energy released in matter (Kerma) relative to air is calculated in energy range of 1 keV-20 MeV. Change in effective atomic number and electron density with energy is calculated for all photon interactions. Variation of photon mass attenuation coefficients with energy are shown graphically only for total photon interaction. It is observed that change in mass attenuation coefficient with composition of different chemicals is very large below 100 keV and moderate between 100 keV and 10 MeV and negligible above 10 MeV. Behaviour of vitamins is almost indistinguishable except biotin and cobalamin because of large range of atomic numbers from 1(H) to 16 (S) and 1(H) to 27(Co) respectively. K a value shows a peak due to the photoelectric effect around K-absorption edge of high- Z constituent of compound for biotin and cobalamin.

  5. Photon mass attenuation coefficients, effective atomic numbers and electron densities of some thermoluminescent dosimetric compounds

    Indian Academy of Sciences (India)

    Shivalinge Gowda; S Krishnaveni; T Yashoda; T K Umesh; Ramakrishna Gowda

    2004-09-01

    Photon mass attenuation coefficients of some thermoluminescent dosimetric (TLD) compounds, such as LiF, CaCO3, CaSO4, CaSO4·2H2O, SrSO4, CdSO4, BaSO4, C4H6BaO4 and 3CdSO4·8H2O were determined at 279.2, 320.07, 514.0, 661.6, 1115.5, 1173.2 and 1332.5 keV in a well-collimated narrow beam good geometry set-up using a high resolution, hyper pure germanium detector. The attenuation coefficient data were then used to compute the effective atomic number and the electron density of TLD compounds. The interpolation of total attenuation cross-sections of photons of energy in elements of atomic number was performed using the logarithmic regression analysis of the data measured by the authors and reported earlier. The best-fit coefficients so obtained in the photon energy range of 279.2 to 320.07 keV, 514.0 to 661.6 keV and 1115.5 to 1332.5 keV by a piece-wise interpolation method were then used to find the effective atomic number and electron density of the compounds. These values are found to be in agreement with other available published values.

  6. High-resolution noncontact atomic force microscopy.

    Science.gov (United States)

    Pérez, Rubén; García, Ricardo; Schwarz, Udo

    2009-07-01

    original papers authored by many of the leading groups in the field with the goal of providing a well-balanced overview on the state-of-the-art in this rapidly evolving field. These papers, many of which are based on notable presentations given during the Madrid conference, feature highlights such as (1) the development of sophisticated force spectroscopy procedures that are able to map the complete 3D tip-sample force field on different surfaces; (2) the considerable resolution improvement of Kelvin probe force microscopy (reaching, in some cases, the atomic scale), which is accompanied by a thorough, quantitative understanding of the contrast observed; (3) the perfecting of atomic resolution imaging on insulating substrates, which helps reshape our microscopic understanding of surface properties and chemical activity of these surfaces; (4) the description of instrumental and methodological developments that pave the way to the atomic-scale characterization of magnetic and electronic properties of nanostructures, and last but not least (5) the extension of dynamic imaging modes to high-resolution operation in liquids, ultimately achieving atomic resolution. The latter developments are already having a significant impact in the highly competitive field of biological imaging under physiological conditions. This special issue of Nanotechnology would not have been possible without the highly professional support from Nina Couzin, Amy Harvey, Alex Wotherspoon and the entire Nanotechnology team at IOP Publishing. We are thankful for their help in pushing this project forward. We also thank the authors who have contributed their excellent original articles to this issue, the referees whose comments have helped make the issue an accurate portrait of this rapidly moving field, and the entire NC-AFM community that continues to drive NC-AFM to new horizons.

  7. Entanglement between low- and high-lying atomic spin waves

    Science.gov (United States)

    Ding, D. S.; Wang, K.; Zhang, W.; Shi, S.; Dong, M. X.; Yu, Y. C.; Zhou, Z. Y.; Shi, B. S.; Guo, G. C.

    2016-11-01

    Establishing a quantum interface between different physical systems is of special importance for developing the practical versatile quantum networks. Entanglement between low- and high-lying atomic spin waves is essential for building up Rydberg-based quantum information engineering, which is also helpful to study the dynamics behavior of entanglement under external perturbations. Here, we report on the successful storage of a single photon as a high-lying atomic spin wave in a quantum regime. By storing a K-vector entanglement between a single photon and low-lying spin wave, we experimentally realize the entanglement between low- and high-lying atomic spin waves in two separated atomic systems. This makes our experiment a primary demonstration of Rydberg quantum memory of entanglement, representing a primary step toward the construction of a hybrid quantum interface.

  8. Adsorption of rare-earth atoms onl silicon carbide nanotube: a density-functional study

    Science.gov (United States)

    An, Zhiwei; Shen, Jiang

    2014-07-01

    In this paper, we investigate the adsorption of a series of rare-earth (RE) metal atoms (La, Pr, Nd, Sm and Eu) on the pristine zigzag (8, 0) silicon carbide nanotube (SiCNT) using density functional theory (DFT). Main focuses are placed on the stable adsorption sites, the corresponding binding energies, and the modified electronic properties of the SiC nanotubes due to the adsorbates. A single RE atom prefers to adsorb strongly at the hollow site with relatively high binding energy (larger than 1.0 eV). Due to the rolling effect of single-walled SiCNTs, the inside configurations are more stable than the outside ones. For RE-adsorbed systems, the adsorption of metal atoms induces certain impurity states within the band gap of the pristine SiCNT. Furthermore, we analyze there exists hybridizations between RE-5d, 6s, C-2p and Si-3p orbitals for the RE atom adsorption on the SiCNTs.

  9. Frontiers for Discovery in High Energy Density Physics

    Energy Technology Data Exchange (ETDEWEB)

    Davidson, R. C.; Katsouleas, T.; Arons, J.; Baring, M.; Deeney, C.; Di Mauro, L.; Ditmire, T.; Falcone, R.; Hammer, D.; Hill, W.; Jacak, B.; Joshi, C.; Lamb, F.; Lee, R.; Logan, B. G.; Melissinos, A.; Meyerhofer, D.; Mori, W.; Murnane, M.; Remington, B.; Rosner, R.; Schneider, D.; Silvera, I.; Stone, J.; Wilde, B.; Zajc. W.

    2004-07-20

    The report is intended to identify the compelling research opportunities of high intellectual value in high energy density physics. The opportunities for discovery include the broad scope of this highly interdisciplinary field that spans a wide range of physics areas including plasma physics, laser and particle beam physics, nuclear physics, astrophysics, atomic and molecular physics, materials science and condensed matter physics, intense radiation-matter interaction physics, fluid dynamics, and magnetohydrodynamics

  10. On the phase diagram of the extended Hubbard model with intersite density-density interactions in the atomic limit

    Science.gov (United States)

    Kapcia, Konrad Jerzy; Robaszkiewicz, Stanisław

    2016-11-01

    The charge ordering is a phenomenon associated with inhomogeneous distribution of electron density occurring mostly in strongly correlated materials such as transition metal oxides or organic conductors. The extended Hubbard model (EHM) is one of the simplest model for description of this phenomenon. The full phase diagram of the EHM with intersite density-density interactions W1 and W2 (nearest- and next-nearest-neighbour, respectively) in the atomic limit as a function of the chemical potential has been derived in the variational approach, which treats the on-site interaction exactly and the intersite interactions within mean-field approximation. The results for arbitrary values of model parameters (in the two-sublattice assumption) reveal that the diagram has very complex structure including various (multi-)critical points. A variety of the transitions between different phases, in particular with long-range charge-order, has been found to occur on the diagram. The results presented are rigorous ones in the high-dimension limit for any W1 and W2 ≤ 0.

  11. Absolute number densities of helium metastable atoms determined by atomic absorption spectroscopy in helium plasma-based discharges used as ambient desorption/ionization sources for mass spectrometry

    Science.gov (United States)

    Reininger, Charlotte; Woodfield, Kellie; Keelor, Joel D.; Kaylor, Adam; Fernández, Facundo M.; Farnsworth, Paul B.

    2014-10-01

    The absolute number densities of helium atoms in the 2s 3S1 metastable state were determined in four plasma-based ambient desorption/ionization sources by atomic absorption spectroscopy. The plasmas included a high-frequency dielectric barrier discharge (HF-DBD), a low temperature plasma (LTP), and two atmospheric-pressure glow discharges, one with AC excitation and the other with DC excitation. Peak densities in the luminous plumes downstream from the discharge capillaries of the HF-DBD and the LTP were 1.39 × 1012 cm- 3 and 0.011 × 1012 cm- 3, respectively. Neither glow discharge produced a visible afterglow, and no metastable atoms were detected downstream from the capillary exits. However, densities of 0.58 × 1012 cm- 3 and 0.97 × 1012 cm- 3 were measured in the interelectrode regions of the AC and DC glow discharges, respectively. Time-resolved measurements of metastable atom densities revealed significant random variations in the timing of pulsed absorption signals with respect to the voltage waveforms applied to the discharges.

  12. The Physical Conditions of Atomic Gas at High Redshift

    Science.gov (United States)

    Neeleman, Marcel

    In this thesis we provide insight into the chemical composition, physical conditions and cosmic distribution of atomic gas at high redshift. We study this gas in absorption against bright background quasars in absorption systems known as Damped Ly-alpha Systems (DLAs). These systems contain the bulk of the atomic gas at high redshift and are the likely progenitors of modern-day galaxies. In Chapter 2, we find that the atomic gas in DLAs obeys a mass-metallicity relationship that is similar to the mass-metallicity relationship seen in star-forming galaxies. The evolution of this relationship is linear with redshift, allowing for a planar equation to accurately describe this evolution, which provides a more stringent constraint on simulations modeling DLAs. Furthermore, the concomitant evolution of the mass-metallicity relationship of atomic gas and star-forming galaxies suggests an intimate link between the two. We next use a novel way to measure the physical conditions of the gas by using fine-structure line ratios of singly ionized carbon and silicon. By measuring the density of the upper and lower level states, we are able to determine the temperature, hydrogen density and electron density of the gas. We find that the conditions present in this high redshift gas are consistent with the conditions we see in the local interstellar medium (ISM). A few absorbers have higher than expected pressure, which suggests that they probe the ISM of star-forming galaxies. Finally in Chapter 4, we measure the cosmic neutral hydrogen density at redshifts below 1.6. Below this redshift, the Ly-alpha line of hydrogen is absorbed by the atmosphere, making detection difficult. Using the archive of the Hubble Space Telescope, we compile a comprehensive list of quasars for a search of DLAs at redshift below 1.6. We find that the incidence rate of DLAs and the cosmic neutral hydrogen density is smaller than previously measured, but consistent with the values both locally and at

  13. High-density lipoprotein cholesterol: How High

    Directory of Open Access Journals (Sweden)

    G Rajagopal

    2012-01-01

    Full Text Available The high-density lipoprotein cholesterol (HDL-C is considered anti-atherogenic good cholesterol. It is involved in reverse transport of lipids. Epidemiological studies have found inverse relationship of HDL-C and coronary heart disease (CHD risk. When grouped according to HDL-C, subjects having HDL-C more than 60 mg/dL had lesser risk of CHD than those having HDL-C of 40-60 mg/dL, who in turn had lesser risk than those who had HDL-C less than 40 mg/dL. No upper limit for beneficial effect of HDL-C on CHD risk has been identified. The goals of treating patients with low HDL-C have not been firmly established. Though many drugs are known to improve HDL-C concentration, statins are proven to improve CHD risk and mortality. Cholesteryl ester transfer protein (CETP is involved in metabolism of HDL-C and its inhibitors are actively being screened for clinical utility. However, final answer is still awaited on CETP-inhibitors.

  14. MeV femtosecond electron pulses from direct-field acceleration in low density atomic gases

    CERN Document Server

    Varin, Charles; Hogan-Lamarre, Pascal; Fennel, Thomas; Piché, Michel; Brabec, Thomas

    2015-01-01

    Using three-dimensional particle-in-cell simulations, we show that few-MeV electrons can be produced by focusing tightly few-cycle radially-polarized laser pulses in a low-density atomic gas. In particular, it is observed that for the few-TW laser power needed to reach relativistic electron energies, longitudinal attosecond microbunching occurs naturally, resulting in femtosecond structures with high-contrast attosecond density modulations. The three-dimensional particle-in-cell simulations show that in the relativistic regime the leading pulse of these attosecond substructures survives to propagation over extended distances, suggesting that it could be delivered to a distant target, with the help of a properly designed transport beamline.

  15. Description of correlated densities for few-electron atoms by simple functional forms

    Energy Technology Data Exchange (ETDEWEB)

    Porras, I.; Arias de Saavedra, F. [Univ. de Granada (Spain). Dept. de Fisica Moderna

    1999-02-20

    Simple analytical functional forms for the electron density of two- and three-electron atoms which reproduce fairly the correlated (exact) values are presented. The procedure is based on the fitting of an auxiliary f(r) function which has adequate properties for this purpose and can be extended to more complex atoms.

  16. Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom

    Science.gov (United States)

    Baseden, Kyle A.; Tye, Jesse W.

    2014-01-01

    Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide a step-by-step demonstration of a DFT calculation by hand on the helium atom using Slater's X-Alpha exchange functional on a single Gaussian-type orbital to represent the atomic wave function. This DFT…

  17. Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom

    Science.gov (United States)

    Baseden, Kyle A.; Tye, Jesse W.

    2014-01-01

    Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide a step-by-step demonstration of a DFT calculation by hand on the helium atom using Slater's X-Alpha exchange functional on a single Gaussian-type orbital to represent the atomic wave function. This DFT…

  18. Transient high-frequency ultrasonic water atomization

    Science.gov (United States)

    Barreras, F.; Amaveda, H.; Lozano, A.

    2002-06-01

    An experimental study was performed to improve the understanding of the characteristics of ultrasonic water atomization when excited with waves in the MHz range. In the present experiments, small volumes of water were atomized, observing the temporal evolution of the process. Typical diameters of the resulting droplets are of the order of a few microns. To visualize them, images were acquired with very high magnification. Appropriate lenses were used to enable high resolution at a distance from the flow. Droplet size distributions were also calculated with a Malvern diffractometer. Droplet exit velocity was measured using particle image velocimetry. It was noticeable that, as the remaining liquid mass deposited over the ultrasonic transducer decreased, the atomization characteristics changed, and a second peak of larger droplets appeared in the size distribution function. This phenomenon is related to the change in the curvature of the liquid surface. Although results are not conclusive, it appears that, under the conditions in this study, some observations about droplet formation are better described by cavitation phenomena rather than by the simplified surface wave theory usually invoked to explain these processes.

  19. A theoretical-electron-density databank using a model of real and virtual spherical atoms.

    Science.gov (United States)

    Nassour, Ayoub; Domagala, Slawomir; Guillot, Benoit; Leduc, Theo; Lecomte, Claude; Jelsch, Christian

    2017-08-01

    A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.

  20. Importing low-density ideas to high-density revitalisation

    DEFF Research Database (Denmark)

    Anrholtz, Jens; Ibsen, Christian Lyhne; Ibsen, Flemming

    2016-01-01

    Why did union officials from a high-union-density country like Denmark choose to import an organising strategy from low-density countries such as the US and the UK? Drawing on in-depth interviews with key union officials and internal documents, the authors of this article argue two key points. Fi...... cherry-pick some elements while leaving fundamental aspects out. The study nevertheless indicates that a lack of coherency and model-fit to Danish industrial relations might hamper the positive effects of the organising strategy....

  1. High Energy Density Capacitors Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Capacitor size and reliability are often limiting factors in pulse power, high speed switching, and power management and distribution (PMAD) systems. T/J...

  2. X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations.

    Science.gov (United States)

    Jayatilaka, Dylan; Dittrich, Birger

    2008-05-01

    An approach is outlined for X-ray structure refinement using atomic density fragments obtained by Hirshfeld partitioning of quantum-mechanical density fragments. Results are presented for crystal structure refinements of urea and benzene using these 'Hirshfeld atoms'. Using this procedure, the quantum-mechanical non-spherical electron density is taken into account in the structural model based on the conformation found in the crystal. Contrary to current consensus in structure refinement, the anisotropic displacement parameters of H atoms can be reproduced from neutron diffraction measurements simply from a least-squares fit using the Hirshfeld atoms derived from the BLYP level of theory and including a simple point-charge model to treat the crystal environment.

  3. A Density Functional Study of Atomic Carbon Adsorption on δ-Pu(111)Surface

    Institute of Scientific and Technical Information of China (English)

    WEI Hong-Yuan; XIONG Xiao-Ling; SONG Hong-Tao; LUO Shun-Zhong

    2010-01-01

    @@ Adsorption of atomic carbon on δ-Pu(111)surface is investigated systematically using density functional theory with RPBE functional.The adsorption energies,adsorption structures,Mulliken population,work functions,layer and projected density of states are calculated in wide ranges of coverage,which have never been studied before as far as we know.

  4. Prediction of structural and mechanical properties of atom-decorated porous graphene via density functional calculations

    Science.gov (United States)

    Ansari, Reza; Ajori, Shahram; Malakpour, Sina

    2016-04-01

    The considerable demand for novel materials with specific properties has motivated the researchers to synthesize supramolecular nanostructures through different methods. Porous graphene is the first two-dimensional hydrocarbon synthesized quite recently. This investigation is aimed at studying the mechanical properties of atom-decorated (functionalized) porous graphene by employing density functional theory (DFT) calculation within both local density approximations (LDA) and generalized gradient approximations (GGA). The atoms are selected from period 3 of periodic table as well as Li and O atom from period 2. The results reveal that metallic atoms and noble gases are adsorbed physically on porous graphene and nonmetallic ones form chemical bonds with carbon atom in porous graphene structure. Also, it is shown that, in general, atom decoration reduces the values of mechanical properties such as Young's, bulk and shear moduli as well as Poisson's ratio, and this reduction is more considerable in the case of nonmetallic atoms (chemical adsorption), especially oxygen atoms, as compared to metallic atoms and noble gases (physical adsorption).

  5. Electronic DC transformer with high power density

    NARCIS (Netherlands)

    Pavlovský, M.

    2006-01-01

    This thesis is concerned with the possibilities of increasing the power density of high-power dc-dc converters with galvanic isolation. Three cornerstones for reaching high power densities are identified as: size reduction of passive components, reduction of losses particularly in active components

  6. High regression rate, high density hybrid fuels Project

    Data.gov (United States)

    National Aeronautics and Space Administration — This SBIR program will investigate high energy density novel nanofuels combined with high density binders for use with an N2O oxidizer. Terves has developed...

  7. High energy density lithium batteries

    CERN Document Server

    Aifantis, Katerina E; Kumar, R Vasant

    2010-01-01

    Cell phones, portable computers and other electronic devices crucially depend on reliable, compact yet powerful batteries. Therefore, intensive research is devoted to improving performance and reducing failure rates. Rechargeable lithium-ion batteries promise significant advancement and high application potential for hybrid vehicles, biomedical devices, and everyday appliances. This monograph provides special focus on the methods and approaches for enhancing the performance of next-generation batteries through the use of nanotechnology. Deeper understanding of the mechanisms and strategies is

  8. Cold and Warm Atomic Gas around the Perseus Molecular Cloud. II. The Impact of High Optical Depth on the HI Column Density Distribution and Its Implication for the HI-to-H2 Transition

    CERN Document Server

    Lee, Min-Young; Murray, Claire E; Heiles, Carl; Miller, Jesse

    2015-01-01

    We investigate the impact of high optical depth on the HI surface density (Sigma_HI) saturation observed in the Perseus molecular cloud. We use Arecibo HI emission and absorption measurements obtained toward 26 radio continuum sources to derive the spin temperature and optical depth of individual HI components along each line of sight. The derived properties are used to estimate the correction for high optical depth. We examine two different methods for the correction, Gaussian decomposition and isothermal approximation methods, and find that they are consistent as having the maximum correction factor of ~1.2 likely due to the relatively low optical depth and insignificant contribution from the diffuse radio continuum emission for Perseus. We apply the correction to the HI column density image derived in the optically thin approximation on a pixel-by-pixel basis, and find that the total HI mass increases by only ~10%. Using the corrected HI column density image and far-infrared data from the Improved Reproces...

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

    Science.gov (United States)

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

    2014-12-01

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

  10. Ultracold molecular Rydberg physics in a high density environment

    CERN Document Server

    Eiles, Matthew T; Robicheaux, F; Greene, Chris H

    2016-01-01

    Sufficiently high densities in Bose-Einstein condensates provide favorable conditions for the production of ultralong-range polyatomic molecules consisting of one Rydberg atom and a number of neutral ground state atoms. The chemical binding properties and electronic wave functions of these exotic molecules are investigated analytically via hybridized diatomic states. The effects of the molecular geometry on the system's properties are studied through comparisons of the adiabatic potential curves and electronic structures for both symmetric and randomly configured molecular geometries. General properties of these molecules with increasing numbers of constituent atoms and in different geometries are presented. These polyatomic states have spectral signatures that lead to non-Lorentzian line-profiles.

  11. Production of very-high-n strontium Rydberg atoms

    Science.gov (United States)

    Ye, S.; Zhang, X.; Killian, T. C.; Dunning, F. B.; Hiller, M.; Yoshida, S.; Nagele, S.; Burgdörfer, J.

    2013-10-01

    The production of very-high-n (n˜300-500) strontium Rydberg atoms is explored using a crossed-laser-atom-beam geometry. n1S0 and n1D2 states are created by two-photon excitation via the 5s5p 1P1 intermediate state using radiation with wavelengths of ˜461 and ˜413 nm. Rydberg atom densities as high as ˜3×105 cm-3 have been achieved, sufficient that Rydberg-Rydberg interactions can become important. The isotope shifts in the Rydberg series limits are determined by tuning the 461-nm light to preferentially excite the different strontium isotopes. Photoexcitation in the presence of an applied electric field is examined. The initially quadratic Stark shift of the n1P1 and n1D2 states becomes near-linear at higher fields and the possible use of n1D2 states to create strongly polarized, quasi-one-dimensional electronic states in strontium is discussed. The data are analyzed with the aid of a two-active-electron (TAE) approximation. The two-electron Hamiltonian, within which the Sr2+ core is represented by a semi-empirical potential, is numerically diagonalized allowing the calculation of the energies of high-n Rydberg states and their photoexcitation probabilities.

  12. Density Estimation Trees in High Energy Physics

    CERN Document Server

    Anderlini, Lucio

    2015-01-01

    Density Estimation Trees can play an important role in exploratory data analysis for multidimensional, multi-modal data models of large samples. I briefly discuss the algorithm, a self-optimization technique based on kernel density estimation, and some applications in High Energy Physics.

  13. Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms.

    Science.gov (United States)

    Vyboishchikov, Sergei F

    2016-12-05

    We report correlation energies, electron densities, and exchange-correlation potentials obtained from configuration interaction and density functional calculations on spherically confined He, Be, Be(2+) , and Ne atoms. The variation of the correlation energy with the confinement radius Rc is relatively small for the He, Be(2+) , and Ne systems. Curiously, the Lee-Yang-Parr (LYP) functional works well for weak confinements but fails completely for small Rc . However, in the neutral beryllium atom the CI correlation energy increases markedly with decreasing Rc . This effect is less pronounced at the density-functional theory level. The LYP functional performs very well for the unconfined Be atom, but fails badly for small Rc . The standard exchange-correlation potentials exhibit significant deviation from the "exact" potential obtained by inversion of Kohn-Sham equation. The LYP correlation potential behaves erratically at strong confinements. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  14. Temperature and relative density of atomic hydrogen in a multicusp H sup minus volume source

    Energy Technology Data Exchange (ETDEWEB)

    Bruneteau, A.M.; Hollos, G.; Bacal, M. (Laboratoire de Physique des Milieux Ionises, Laboratoire du Centre National de la Recherche Scientifique, Ecole Polytechnique, 91128 Palaiseau Cedex, (France)); Bretagne, J. (Laboratoire de Physique des Gaz et des Plasmas, LA73 du Centre National de la Recherche Scientifique, Universite de Paris-Sud, 91405 Orsay (France))

    1990-06-15

    The Balmer {beta} and {gamma} line shapes have been analyzed to determine the relative density and the temperature of hydrogen atoms in magnetic multicusp plasma generators. Results for a 90-V, 4--40-mTorr, 1--18-A conventional multicusp plasma generator and a 50-V, 4-mTorr, 1--15-A hybrid multicusp plasma generator are presented. The relative number density of hydrogen atoms increased smoothly with pressure and discharge current but never exceeded 10%. The absolute atomic number density in a 90-V 10-A discharge varied in proportion with pressure. The atomic temperature (in the 0.1--0.4-eV range) decreased with pressure and slowly increased with the discharge current. The role of atoms in the processes determining the H{sup {minus}} temperature and the H{sub 2} vibrational and rotational temperatures is discussed. The results confirm that in multicusp negative-ion sources collisional excitation of ground state atoms and molecules by energetic electrons is the dominant process in Balmer-{beta} and -{gamma} light emission.

  15. Atomic temperature and density in multicusp H sup minus volume sources

    Energy Technology Data Exchange (ETDEWEB)

    Bruneteau, A.M.; Hollos, G.; Leroy, R.; Berlemont, P.; Bacal, M. (Laboratoire du C.N.R.S., Ecole Polytechnique, 91128 Palaiseau Cedex (France)); Bertagne, J. (Laboratoire de Physique des Gaz et des Plasmas, LA73 du CNRS, Universite de Paris-Sud, 91405 Orsay (France))

    1990-08-05

    The Balmer {beta} and {gamma} line shapes have been analyzed to determine the relative density and the temperature of hydrogen atoms in magnetic multicusp plasma generators. Results for a 90 V, 4--40 mTorr, 1--18 A conventional multicusp plasma generator and a 50 V, 4 mTorr, 1--15 A hybrid multicusp plasma generator are presented. The relative number density of hydrogen atoms increases smoothly with pressure and discharge current but never exceeds 10%. The absolute atomic number density in a 90 V--10 A discharge varies in proportion with pressure. The atomic temperature (in the 0.1--0.4 eV range) decreases with pressure and slowly increases with the discharge current. The role of atoms in the processes determining the H{sup {minus}} temperature and the H{sub 2} vibrational and rotational temperatures is discussed. The results confirm that in multicusp negative ion sources collisional excitation of ground-state atoms and molecules by energetic electrons is the dominant process in Balmer {beta} and {gamma} light emission.

  16. Production of very-high-$n$ strontium Rydberg atoms

    CERN Document Server

    Ye, Shuzhen; Killian, Thomas C; Dunning, F Barry; Hiller, Moritz; Yoshida, Shuhei; Nagele, Stefan; Burgdörfer, Joachim

    2013-01-01

    The production of very-high-$n$, $n\\sim300$-500, strontium Rydberg atoms is explored using a crossed laser-atom beam geometry. $n$$^{1}$S$_{0}$ and $n$$^{1}$D$_{2}$ states are created by two-photon excitation via the 5s5p $^{1}$P$_{1}$ intermediate state using radiation with wavelengths of $\\sim$~461 and $\\sim$ 413 nm. Rydberg atom densities as high as $\\sim 3 \\times 10^{5}$ cm$^{-3}$ have been achieved, sufficient that Rydberg-Rydberg interactions can become important. The isotope shifts in the Rydberg series limits are determined by tuning the 461 nm light to preferentially excite the different strontium isotopes. Photoexcitation in the presence of an applied electric field is examined. The initially quadratic Stark shift of the $n$$^{1}$P$_{1}$ and $n$$^{1}$D$_{2}$ states becomes near-linear at higher fields and the possible use of $n{}^{1}$D$_{2}$ states to create strongly-polarized, quasi-one-dimensional electronic states in strontium is discussed. The data are analyzed with the aid of a two-active-elect...

  17. Institute for High Energy Density Science

    Energy Technology Data Exchange (ETDEWEB)

    Wootton, Alan [Univ. of Texas, Austin, TX (United States)

    2017-01-13

    The project objective was for the Institute of High Energy Density Science (IHEDS) at the University of Texas at Austin to help grow the High Energy Density (HED) science community, by connecting academia with the Z Facility (Z) and associated staff at Sandia National Laboratories (SNL). IHEDS was originally motivated by common interests and complementary capabilities at SNL and the University of Texas System (UTX), in 2008.

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

    Science.gov (United States)

    Wang, Zhiping; Chen, Jinyu; Yu, Benli

    2017-02-20

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

  19. High-frequency multimodal atomic force microscopy

    Directory of Open Access Journals (Sweden)

    Adrian P. Nievergelt

    2014-12-01

    Full Text Available Multifrequency atomic force microscopy imaging has been recently demonstrated as a powerful technique for quickly obtaining information about the mechanical properties of a sample. Combining this development with recent gains in imaging speed through small cantilevers holds the promise of a convenient, high-speed method for obtaining nanoscale topography as well as mechanical properties. Nevertheless, instrument bandwidth limitations on cantilever excitation and readout have restricted the ability of multifrequency techniques to fully benefit from small cantilevers. We present an approach for cantilever excitation and deflection readout with a bandwidth of 20 MHz, enabling multifrequency techniques extended beyond 2 MHz for obtaining materials contrast in liquid and air, as well as soft imaging of delicate biological samples.

  20. Study of Volumetrically Heated Ultra-High Energy Density Plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Rocca, Jorge J. [Colorado State Univ., Fort Collins, CO (United States)

    2016-10-27

    Heating dense matter to millions of degrees is important for applications, but requires complex and expensive methods. The major goal of the project was to demonstrate using a compact laser the creation of a new ultra-high energy density plasma regime characterized by simultaneous extremely high temperature and high density, and to study it combining experimental measurements and advanced simulations. We have demonstrated that trapping of intense femtosecond laser pulses deep within ordered nanowire arrays can heat near solid density matter into a new ultra hot plasma regime. Extreme electron densities, and temperatures of several tens of million degrees were achieved using laser pulses of only 0.5 J energy from a compact laser. Our x-ray spectra and simulations showed that extremely highly ionized plasma volumes several micrometers in depth are generated by irradiation of gold and Nickel nanowire arrays with femtosecond laser pulses of relativistic intensities. We obtained extraordinarily high degrees of ionization (e.g. we peeled 52 electrons from gold atoms, and up to 26 electrons from nickel atoms). In the process we generated Gigabar pressures only exceeded in the central hot spot of highly compressed thermonuclear fusion plasmas.. The plasma created after the dissolved wires expand, collide, and thermalize, is computed to have a thermal energy density of 0.3 GJ cm-3 and a pressure of 1-2 Gigabar. These are pressures only exceeded in highly compressed thermonuclear fusion plasmas. Scaling these results to higher laser intensities promises to create plasmas with temperatures and pressures exceeding those in the center of the sun.

  1. Determination of the neutral oxygen atom density in a plasma reactor loaded with metal samples

    Energy Technology Data Exchange (ETDEWEB)

    Mozetic, Miran; Cvelbar, Uros [Jozef Stefan Institute, Jamova cesta 39, 1000 Ljubljana (Slovenia)], E-mail: miran.mozetic@ijs.si

    2009-08-15

    The density of neutral oxygen atoms was determined during processing of metal samples in a plasma reactor. The reactor was a Pyrex tube with an inner diameter of 11 cm and a length of 30 cm. Plasma was created by an inductively coupled radiofrequency generator operating at a frequency of 27.12 MHz and output power up to 500 W. The O density was measured at the edge of the glass tube with a copper fiber optics catalytic probe. The O atom density in the empty tube depended on pressure and was between 4 and 7 x 10{sup 21} m{sup -3}. The maximum O density was at a pressure of about 150 Pa, while the dissociation fraction of O{sub 2} molecules was maximal at the lowest pressure and decreased with increasing pressure. At about 300 Pa it dropped below 10%. The measurements were repeated in the chamber loaded with different metallic samples. In these cases, the density of oxygen atoms was lower than that in the empty chamber. The results were explained by a drain of O atoms caused by heterogeneous recombination on the samples.

  2. Density functional theory calculations on alkali and the alkaline Ca atoms adsorbed on graphene monolayers

    Science.gov (United States)

    Dimakis, Nicholas; Valdez, Danielle; Flor, Fernando Antonio; Salgado, Andres; Adjibi, Kolade; Vargas, Sarah; Saenz, Justin

    2017-08-01

    The adsorption of the alkali Li, K, and Na and the alkaline Ca on graphene is studied using periodic density functional theory (DFT) under various adatom coverages. The charge transfers between the adatom and the graphene sheet and the almost unchanged densities-of-states spectra in the energy region near and below the Fermi level support an ionic bond pattern between the adatom and the graphene atoms. However, the presence of small orbital overlap between the metal and the nearest graphene atom is indicative of small covalent bonding. Van der Waals interactions are examined through a semiempirical correction in the DFT functional and by comparing adatom-graphene calculations between 3% and 1.4% adatom coverages. Optimized adatom-graphene geometries identify the preferred adatom sites, whereas the adatom-graphene strength is correlated with the adsorption energy and the adatom distance from the graphene plane. Calculated electronic properties and structural parameters are obtained using hybrid functionals and a generalized gradient approximation functional paired with basis sets of various sizes. We found that due to long range electrostatic forces between the alkali/alkaline adatoms and the graphene monolayer, the adatom-graphene structural and electronic properties could be well-described by specific DFT functionals paired with high-quality adatom basis sets. For Li, K, and Na adsorbed on graphene, increased adatom surface coverage weakens the adatom-graphene interaction. However, this statement does not apply for Ca adsorbed on graphene. In this case, the Ca adsorption strength, which is stronger at higher coverages, is opposite to increases in the Ca-4s orbital population.

  3. Strongly Interacting Matter at High Energy Density

    Energy Technology Data Exchange (ETDEWEB)

    McLerran,L.

    2008-09-07

    This lecture concerns the properties of strongly interacting matter (which is described by Quantum Chromodynamics) at very high energy density. I review the properties of matter at high temperature, discussing the deconfinement phase transition. At high baryon density and low temperature, large N{sub c} arguments are developed which suggest that high baryonic density matter is a third form of matter, Quarkyonic Matter, that is distinct from confined hadronic matter and deconfined matter. I finally discuss the Color Glass Condensate which controls the high energy limit of QCD, and forms the low x part of a hadron wavefunction. The Glasma is introduced as matter formed by the Color Glass Condensate which eventually thermalizes into a Quark Gluon Plasma.

  4. Dissecting molecular descriptors into atomic contributions in density functional reactivity theory.

    Science.gov (United States)

    Rong, Chunying; Lu, Tian; Liu, Shubin

    2014-01-14

    Density functional reactivity theory (DFRT) employs the electron density of a molecule and its related quantities such as gradient and Laplacian to describe its structure and reactivity properties. Proper descriptions at both molecular (global) and atomic (local) levels are equally important and illuminating. In this work, we make use of Bader's zero-flux partition scheme and consider atomic contributions for a few global reactivity descriptors in DFRT, including the density-based quantification of steric effect and related indices. Earlier, we proved that these quantities are intrinsically correlated for atomic and molecular systems [S. B. Liu, J. Chem. Phys. 126, 191107 (2007); ibid. 126, 244103 (2007)]. In this work, a new basin-based integration algorithm has been implemented, whose reliability and effectiveness have been extensively examined. We also investigated a list of simple hydrocarbon systems and different scenarios of bonding processes, including stretching, bending, and rotating. Interesting changing patterns for the atomic and molecular values of these quantities have been revealed for different systems. This work not only confirms the strong correlation between these global reactivity descriptors for molecular systems, as theoretically proven earlier by us, it also provides new and unexpected changing patterns for their atomic values, which can be employed to understand the origin and nature of chemical phenomena.

  5. Spin polarization in high density quark matter

    DEFF Research Database (Denmark)

    Bohr, Henrik; Panda, Prafulla K.; Providênci, Constanca

    2013-01-01

    We investigate the occurrence of a ferromagnetic phase transition in high density hadronic matter (e.g., in the interior of a neutron star). This could be induced by a four-fermion interaction analogous to the one which is responsible for chiral symmetry breaking in the Nambu-Jona-Lasinio model......, to which it is related through a Fierz transformation. Flavor SU(2) and flavor SU(3) quark matter are considered. A second-order phase transition is predicted at densities about 5 times the normal nuclear matter density. It is also found that in flavor SU(3) quark matter, a first-order transition from...

  6. High data rate atom interferometric device

    Science.gov (United States)

    Biedermann, Grant; McGuinness, Hayden James Evans; Rakholia, Akash

    2015-07-21

    A light-pulse atomic interferometry (LPAI) apparatus is provided. The LPAI apparatus comprises a vessel, two sets of magnetic coils configured to magnetically confine an atomic vapor in two respective magneto-optical traps (MOTs) within the vessel when activated, and an optical system configured to irradiate the atomic vapor within the vessel with laser radiation that, when suitably tuned, can launch atoms previously confined in each of the MOTs toward the other MOT. In embodiments, the magnetic coils are configured to produce a magnetic field that is non-zero at the midpoint between the traps. In embodiments, the time-of-flight of the launched atoms from one MOT to the other is 12 ms or less. In embodiments, the MOTs are situated approximately 36 mm apart. In embodiments, the apparatus is configured to activate the magnetic coils according to a particular temporal magnetic field gradient profile.

  7. Momentum densities and Compton profiles of alkali-metal atoms

    Indian Academy of Sciences (India)

    Pranab Sarkar; Anupam Sarkar; S N Roy; B Talukdar

    2003-03-01

    It is assumed that the dynamics of valence electrons of alkali-metal atoms can be well accounted for by a quantum-defect theoretic model while the core electrons may be supposed to move in a self-consistent field. This model is used to study the momentum properties of atoms from 3Li to 37Rb. The numerical results obtained for the momentum density, moments of momentum density and Compton profile are found to be in good agreement with the results of more detailed configuration-interaction calculations for the atom 3Li. Similar results for 11Na, 19K and 37Rb are compared with the corresponding Hartree–Fock–Roothaan values only, for want of data from other realistic calculations.

  8. Anisotropic behavior and inhomogeneity of atomic local densities of states in graphene with vacancy groups

    Directory of Open Access Journals (Sweden)

    V.V. Eremenko

    2016-06-01

    Full Text Available The electron local density of states (LDOS are calculated for graphene with isolated vacancies, divacancies and vacancy group of four nearest-neighbor vacancies. A strong anisotropy of behavior of LDOS near Fermi level is demonstrated for atoms near defect. Effect of next-to-nearest neighbor interaction on the properties of graphene with vacancies is established.

  9. Point defect absorption by grain boundaries in α -iron by atomic density function modeling

    Science.gov (United States)

    Kapikranian, O.; Zapolsky, H.; Patte, R.; Pareige, C.; Radiguet, B.; Pareige, P.

    2015-12-01

    Using the atomic density function theory (ADFT), we examine the point defect absorption at [110] symmetrical tilt grain boundaries in body-centered cubic iron. It is found that the sink strength strongly depends on misorientation angle. We also show that the ADFT is able to reproduce reasonably well the elastic properties and the point defect formation volume in α -iron.

  10. The high density Z-pinch

    Energy Technology Data Exchange (ETDEWEB)

    McCall, G.H.

    1988-01-01

    During the past few years techniques have been developed for producing pinches in solid deuterium. The conditions which exist in these plasmas are quiet different from those produced earlier. The pinch is formed from a fiber of solid deuterium rather than from a low density gas, and the current is driven by a low impedance, high voltage pulse generator. Because of the high initial density, it is not necessary to compress the pinch to reach thermonuclear conditions, and the confinement time required for energy production is much shorter than for a gas. The experimental results, which have been verified by experiments performed at higher current were quite surprising and encouraging. The pinch appeared to be stable for a time much longer than the Alfven radial transit time. In this paper, however, I argue that the pinch is not strictly stable, but it does not appear to disassemble in a catastrophic fashion. It appears that there may be a distinction between stability and confinement in the high density pinch. In the discussion below I will present the status of the high density Z-pinch experiments at laboratories around the world, and I will describe some of the calculational and experimental results. I will confine my remarks to recent work on the high density pinch. 17 refs. 10 figs.

  11. Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

    KAUST Repository

    Boll, Torben

    2012-10-01

    In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations are based on the Müller-Schottky equation, which is modified to include different atomic neighborhoods and their characteristic bonds. The local environment is considered up to the fifth next nearest neighbors. To compare the experimental with simulated APT data, the AtomVicinity algorithm, which provides statistical information about the positions of the neighboring atoms, is applied. The quality of this information is influenced by the field evaporation behavior of the different species, which is connected to the bonding energies. © Microscopy Society of America 2012.

  12. Tools for Model Building and Optimization into Near-Atomic Resolution Electron Cryo-Microscopy Density Maps.

    Science.gov (United States)

    DiMaio, F; Chiu, W

    2016-01-01

    Electron cryo-microscopy (cryoEM) has advanced dramatically to become a viable tool for high-resolution structural biology research. The ultimate outcome of a cryoEM study is an atomic model of a macromolecule or its complex with interacting partners. This chapter describes a variety of algorithms and software to build a de novo model based on the cryoEM 3D density map, to optimize the model with the best stereochemistry restraints and finally to validate the model with proper protocols. The full process of atomic structure determination from a cryoEM map is described. The tools outlined in this chapter should prove extremely valuable in revealing atomic interactions guided by cryoEM data.

  13. Adsorption of atomic nitrogen and oxygen on [Formula: see text] surface: a density functional theory study.

    Science.gov (United States)

    Breedon, M; Spencer, M J S; Yarovsky, I

    2009-04-08

    The adsorption of atomic nitrogen and oxygen on the ([Formula: see text]) crystal face of zinc oxide (ZnO) was studied. Binding energies, workfunction changes, vibrational frequencies, charge density differences and electron localization functions were calculated. It was elucidated that atomic oxygen binds more strongly than nitrogen, with the most stable [Formula: see text] structure exhibiting a binding energy of -2.47 eV, indicating chemisorption onto the surface. Surface reconstructions were observed for the most stable minima of both atomic species. Positive workfunction changes were calculated for both adsorbed oxygen and nitrogen if the adsorbate interacted with zinc atoms. Negative workfunction changes were calculated when the adsorbate interacted with both surface oxygen and zinc atoms. Interactions between the adsorbate and the surface zinc atoms resulted in ionic-type bonding, whereas interactions with oxygen atoms were more likely to result in the formation of covalent-type bonding. The positive workfunction changes correlate with an experimentally observed increase in resistance of ZnO conductometric sensor devices.

  14. Computing 1-D atomic densities in macromolecular simulations: the Density Profile Tool for VMD

    OpenAIRE

    Giorgino, Toni

    2013-01-01

    Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, energetics and dynamics of biomolecules. Specialized software packages are required to analyze simulated trajectories, either interactively or via scripts, to derive quantities of interest and provide insight for further experiments. This paper presents the Density Profile Tool, a package that enhances the Visual Molecular Dynamics environment w...

  15. A comparative study of atomic oxygen adsorption at Pd surfaces from Density Functional Theory

    Science.gov (United States)

    Bukas, Vanessa J.; Reuter, Karsten

    2017-04-01

    Based on density functional theory, we present a detailed investigation into the on-surface adsorption of atomic oxygen at all three low-index Pd facets in the low-coverage regime. Relying on one consistent computational framework allows for a systematic comparison with respect to surface symmetry, while discerning trends in the adsorption geometries, energies, work functions, and electron densities. We overall find a persisting degree of O-Pd hybridization that is accompanied by minimal charge transfer from the substrate to the adsorbate, thereby resulting in comparable binding energies and diffusion barriers at the three surfaces. Small differences in reactivity are nevertheless reflected in subtle variations of the underlying electronic structure which do not, however, follow the expected order according to atom packing density.

  16. A simple local correlation energy functional for spherically confined atoms from ab initio correlation energy density.

    Science.gov (United States)

    Vyboishchikov, Sergei F

    2017-09-03

    We propose a simple method of calculating the electron correlation energy density e_c(r) and the correlation potential V_c(r) from second-order Møller-Plesset amplitudes and its generalization for the case of a Configuration Interaction wavefunction, based on Nesbet's theorem. The correlation energy density obtained by this method for free and spherically confined Be and He atoms was employed to fit a local analytical density functional based on Wigner's functional. The functional is capable to reproduce a strong increase of the correlation energy with decreasing the confined radius for the Be atom. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. High Density Metamaterials for Visible Light

    Science.gov (United States)

    2016-11-28

    Split Ring Resonator Metamaterials with Fundamental Magnetic Resonance in the Middle Visible Spectrum,” Adv. Opt. Mater., vol. 2, no. 3, pp. 280–285...AFRL-AFOSR-JP-TR-2016-0097 High density metamaterials for visible light Dao Hua Zhang NANYANG TECHNOLOGICAL UNIVERSITY Final Report 11/28/2016...COVERED (From - To)  16 Jul 2014 to 15 Jul 2016 4. TITLE AND SUBTITLE High density metamaterials for visible light 5a.  CONTRACT NUMBER 5b.  GRANT

  18. A quarksonic matter at high isospin density

    CERN Document Server

    Cao, Gaoqing; Huang, Xu-Guang

    2016-01-01

    Analogous to the quarkyonic matter at high baryon density in which the quark Fermi seas and the baryonic excitations coexist, it is argued that a "quarksonic matter" phase appears at high isospin density where the quark (antiquark) Fermi seas and the mesonic excitations coexist. We explore this phase in detail in both large $N_c$ and asymptotically free limits: In large $N_c$ limit, we sketch a phase diagram for the quarksonic matter. In the asymptotically free limit, we study the pion superfluidity and thermodynamics of the quarksonic matter by using both perturbative calculations and effective model.

  19. Quantum Phenomena in High Energy Density Plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Murnane, Margaret [Univ. of Colorado, Boulder, CO (United States); Kapteyn, Henry [Univ. of Colorado, Boulder, CO (United States)

    2017-05-10

    The possibility of implementing efficient (phase matched) HHG upconversion of deep- UV lasers in multiply-ionized plasmas, with potentially unprecedented conversion efficiency is a fascinating prospect. HHG results from the extreme nonlinear response of matter to intense laser light:high harmonics are radiated as a result of a quantum coherent electron recollision process that occurs during laser field ionization of an atom. Under current support from this grant in work published in Science in 2015, we discovered a new regime of bright HHG in highly-ionized plasmas driven by intense UV lasers, that generates bright harmonics to photon energies >280eV

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

    Science.gov (United States)

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

    2012-03-26

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

  1. Atomic Evolutions of a Single Atom in a High-Q Cavity

    Institute of Scientific and Technical Information of China (English)

    葛国勤

    2001-01-01

    Atomic evolutions in a single atom laser system are studied for different preparations of the initial atomic state and cavity field. Both the analytical and the numerical results are in very good agreement with the experiment carried out by Brune et al. [Phys. Rev. Lett. 76 (1996) 1800], if we choose the same parameters as the experiment. The research justified that the spontaneous emission rates are enhanced in the high-Q cavity.

  2. Very high frequency plasma reactant for atomic layer deposition

    Science.gov (United States)

    Oh, Il-Kwon; Yoo, Gilsang; Yoon, Chang Mo; Kim, Tae Hyung; Yeom, Geun Young; Kim, Kangsik; Lee, Zonghoon; Jung, Hanearl; Lee, Chang Wan; Kim, Hyungjun; Lee, Han-Bo-Ram

    2016-11-01

    Although plasma-enhanced atomic layer deposition (PE-ALD) results in several benefits in the formation of high-k dielectrics, including a low processing temperature and improved film properties compared to conventional thermal ALD, energetic radicals and ions in the plasma cause damage to layer stacks, leading to the deterioration of electrical properties. In this study, the growth characteristics and film properties of PE-ALD Al2O3 were investigated using a very-high-frequency (VHF) plasma reactant. Because VHF plasma features a lower electron temperature and higher plasma density than conventional radio frequency (RF) plasma, it has a larger number of less energetic reaction species, such as radicals and ions. VHF PE-ALD Al2O3 shows superior physical and electrical properties over RF PE-ALD Al2O3, including high growth per cycle, excellent conformality, low roughness, high dielectric constant, low leakage current, and low interface trap density. In addition, interlayer-free Al2O3 on Si was achieved in VHF PE-ALD via a significant reduction in plasma damage. VHF PE-ALD will be an essential process to realize nanoscale devices that require precise control of interfaces and electrical properties.

  3. Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Abdullahi, Yusuf Zuntu [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Department of Physics, Faculty of Science, Kaduna State University, P.M.B. 2339, Kaduna State (Nigeria); Rahman, Md. Mahmudur, E-mail: mahmudur@upm.edu.my [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Shuaibu, Alhassan [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Department of Physics, Faculty of Science, Nigerian Defence Academy, P.M.B 2109 Kaduna (Nigeria); Abubakar, Shamsu [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Department of Physics, Faculty of Science, Yobe State University, P.M.B. 1144, Yobe State (Nigeria); Zainuddin, Hishamuddin [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Institute for Mathematical Research, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Muhida, Rifki [Department of Physics-Energy Engineering, Surya University, Gedung 01 Scientia Business Park, Jl. Boulevard Gading Serpong Blok O/1, Summarecon Serpong, Tangerang 15810, Banten (Indonesia); Setiyanto, Henry [Analytical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha no. 10, Bandung 40132 (Indonesia)

    2014-08-15

    In this paper, we have investigated stable structural, electric and magnetic properties of manganese (Mn) atom adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNRs) using first principles method based on density-functional theory with the generalized gradient approximation. Calculation shows that Mn atom situated on the ribbons of A-BNNRs is the most stable configuration, where the bonding is more pronounced. The projected density of states (PDOS) of the favored configuration has also been computed. It has been found that the covalent bonding of boron (B), nitrogen (N) and Mn is mainly contributed by s, d like-orbitals of Mn and partially occupied by the 2p like-orbital of N. The difference in energy between the inner and the edge adsorption sites of A-BNNRs shows that Mn atoms prefer to concentrate at the edge sites. The electronic structures of the various configurations are wide, narrow-gap semiconducting and half-metallic, and the magnetic moment of Mn atoms are well preserved in all considered configurations. This has shown that the boron nitride (BN) sheet covered with Mn atoms demonstrates additional information on its usefulness in future spintronics, molecular magnet and nanoelectronics devices.

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

    National Research Council Canada - National Science Library

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

    2012-01-01

    .... Therefore, by detecting the emitted photon one could obtain the position information available, and then we demonstrate high-precision and high-resolution 2D atom localization induced by the quantum...

  5. A Tale of Two Electrons: Correlation at High Density

    CERN Document Server

    Loos, Pierre-François

    2010-01-01

    We review our recent progress in the determination of the high-density correlation energy $\\Ec$ in two-electron systems. Several two-electron systems are considered, such as the well known helium-like ions (helium), and the Hooke's law atom (hookium). We also present results regarding two electrons on the surface of a sphere (spherium), and two electrons trapped in a spherical box (ballium). We also show that, in the large-dimension limit, the high-density correlation energy of two opposite-spin electrons interacting {\\em via} a Coulomb potential is given by $\\Ec \\sim -1/(8D^2)$ for any radial external potential $V(r)$, where $D$ is the dimensionality of the space. This result explains the similarity of $\\Ec$ in the previous two-electron systems for $D=3$.

  6. High energy density in multisoliton collisions

    Science.gov (United States)

    Saadatmand, Danial; Dmitriev, Sergey V.; Kevrekidis, Panayotis G.

    2015-09-01

    Solitons are very effective in transporting energy over great distances and collisions between them can produce high energy density spots of relevance to phase transformations, energy localization and defect formation among others. It is then important to study how energy density accumulation scales in multisoliton collisions. In this study, we demonstrate that the maximal energy density that can be achieved in collision of N slowly moving kinks and antikinks in the integrable sine-Gordon field, remarkably, is proportional to N2, while the total energy of the system is proportional to N . This maximal energy density can be achieved only if the difference between the number of colliding kinks and antikinks is minimal, i.e., is equal to 0 for even N and 1 for odd N and if the pattern involves an alternating array of kinks and antikinks. Interestingly, for odd (even) N the maximal energy density appears in the form of potential (kinetic) energy, while kinetic (potential) energy is equal to zero. The results of the present study rely on the analysis of the exact multisoliton solutions for N =1 ,2 , and 3 and on the numerical simulation results for N =4 ,5 ,6 , and 7. The effect of weak Hamiltonian and non-Hamiltonian perturbations on the maximal energy density in multikink collisions is also discussed as well as that of the collision relative phase. Based on these results one can speculate that the soliton collisions in the sine-Gordon field can, in principle, controllably produce very high energy density. This can have important consequences for many physical phenomena described by the Klein-Gordon equations.

  7. Magic frequencies in atom-light interaction for precision probing of the density matrix

    CERN Document Server

    Givon, Menachem; Waxman, Amir; David, Tal; Groswasser, David; Japha, Yonathan; Folman, Ron

    2013-01-01

    We analyze theoretically and experimentally the existence of a {\\it magic frequency} for which the absorption of a linearly polarized light beam by vapor alkali atoms is independent of the population distribution among the Zeeman sub-levels and the angle between the beam and a magnetic field. The phenomenon originates from a peculiar cancelation of the contributions of higher moments of the atomic density matrix, and is described using the Wigner-Eckart theorem and inherent properties of Clebsch-Gordan coefficients. One important application is the robust measurement of the hyperfine population.

  8. Supernovae and high density nuclear matter

    Energy Technology Data Exchange (ETDEWEB)

    Kahana, S.

    1986-01-01

    The role of the nuclear equation of state (EOS) in producing prompt supernova explosions is examined. Results of calculations of Baron, Cooperstein, and Kahana incorporating general relativity and a new high density EOS are presented, and the relevance of these calculations to laboratory experiments with heavy ions considered. 31 refs., 6 figs., 2 tabs.

  9. High Gluon Densities in Heavy Ions Collisions

    CERN Document Server

    Blaizot, Jean-Paul

    2016-01-01

    The early stages of heavy ion collisions are dominated by high density systems of gluons that carry each a small fraction $x$ of the momenta of the colliding nucleons. A distinguishing feature of such systems is the phenomenon of "saturation" which tames the expected growth of the gluon density as the energy of the collision increases. The onset of saturation occurs at a particular transverse momentum scale, the "saturation momentum", that emerges dynamically and that marks the onset of non-linear gluon interactions. At high energy, and for large nuclei, the saturation momentum is large compared to the typical hadronic scale, making high density gluons amenable to a description with weak coupling techniques. This paper reviews some of the challenges faced in the study of such dense systems of small $x$ gluons, and of the progress made in addressing them. The focus is on conceptual issues, and the presentation is both pedagogical, and critical. Examples where high gluon density could play a visible role in hea...

  10. High Density GEOSAT/GM Altimeter Data

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The high density Geosat/GM altimeter data south of 30 S have finally arrived. In addition, ERS-1 has completed more than 6 cycles of its 35-day repeat track. These...

  11. Visualizing the large-$Z$ scaling of the kinetic energy density of atoms

    CERN Document Server

    Cancio, Antonio C

    2016-01-01

    The scaling of neutral atoms to large $Z$, combining periodicity with a gradual trend to homogeneity, is a fundamental probe of density functional theory, one that has driven recent advances in understanding both the kinetic and exchange-correlation energies. Although research focus is normally upon the scaling of energies, insights can also be gained from energy densities. We visualize the scaling of the positive-definite kinetic energy density (KED) in closed-shell atoms, in comparison to invariant quantities based upon the gradient and Laplacian of the density. We notice a striking fit of the KED within the core of any atom to a gradient expansion using both the gradient and the Laplacian, appearing as an asymptotic limit around which the KED oscillates. The gradient expansion is qualitatively different from that derived from first principles for a slowly-varying electron gas and is correlated with a nonzero Pauli contribution to the KED near the nucleus. We propose and explore orbital-free meta-GGA models...

  12. Transmission-line decelerators for atoms in high Rydberg states

    CERN Document Server

    Lancuba, P

    2014-01-01

    Beams of helium atoms in Rydberg states with principal quantum number $n=52$, and traveling with an initial speed of 1950 m/s, have been accelerated, decelerated and guided while confined in moving electric traps generated above a curved, surface-based electrical transmission line with a segmented center conductor. Experiments have been performed with atoms guided at constant speed, and with accelerations exceeding $10^7$ m/s$^2$. In each case the manipulated atoms were detected by spatially resolved, pulsed electric field ionization. The effects of tangential and centripetal accelerations on the effective trapping potentials experienced by the atoms in the decelerator have been studied, with the resulting observations highlighting contributions from the density of excited Rydberg atoms to the acceleration, deceleration and guiding efficiencies in the experiments.

  13. Transmission-line decelerators for atoms in high Rydberg states

    Science.gov (United States)

    Lancuba, P.; Hogan, S. D.

    2014-11-01

    Beams of helium atoms in Rydberg states with principal quantum number n =52 , and traveling with an initial speed of 1950 m/s, have been accelerated, decelerated, and guided while confined in moving electric traps generated above a curved, surface-based electrical transmission line with a segmented center conductor. Experiments have been performed with atoms guided at constant speed, and with accelerations exceeding 107 m /s 2. In each case, the manipulated atoms were detected by spatially resolved, pulsed electric field ionization. The effects of tangential and centripetal accelerations on the effective trapping potentials experienced by the atoms in the decelerator have been studied, with the resulting observations highlighting contributions from the density of excited Rydberg atoms to the acceleration, deceleration, and guiding efficiencies in the experiments.

  14. Containerless high temperature property measurements by atomic fluorescence

    Science.gov (United States)

    Nordine, P. C.; Schiffman, R. A.

    1982-01-01

    Laser induced fluorescence techniques were developed for the containerless study of high temperature processes, material properties, levitation, and heating techniques for containerless earth-based experimentation. Experiments were performed in which fluorescence of atomic aluminum, mercury, or tungsten were studied. These experiments include measurements of: (1) Al atom evaporation from CW CO2 laser heated and aerodynamically levitated sapphire and alumina spheres, and self-supported sapphire filaments, (2) Al atom reaction with ambient oxygen in the wake of a levitated specimen, (3) Hg atom concentrations in the wake of levitated alumina and sapphire spheres, relative to the ambient Hg atom concentration, (4) Hg atom concentrations in supersonic levitation jets, and (5) metastable, electronically excited W atom concentrations produced by evaporation of an electrically heated tungsten filament.

  15. Consistent structures and interactions by density functional theory with small atomic orbital basis sets

    Science.gov (United States)

    Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

    2015-08-01

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods

  16. Consistent structures and interactions by density functional theory with small atomic orbital basis sets.

    Science.gov (United States)

    Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

    2015-08-07

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods

  17. Consistent structures and interactions by density functional theory with small atomic orbital basis sets

    Energy Technology Data Exchange (ETDEWEB)

    Grimme, Stefan, E-mail: grimme@thch.uni-bonn.de; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas [Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn (Germany)

    2015-08-07

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT

  18. Spectral line shifts of alkali atoms in liquid helium: a relativistic density functional approach

    Energy Technology Data Exchange (ETDEWEB)

    Anton, J [Universitaet Kassel, Institut fuer Physik, 34109 Kassel (Germany); Mukherjee, P K [Indian Association for the Cultivation of Science, Jadavpur, Kolkata-700 032 (India); Fricke, B [Universitaet Kassel, Institut fuer Physik, 34109 Kassel (Germany); Fritzsche, S [Universitaet Kassel, Institut fuer Physik, 34109 Kassel (Germany)

    2007-06-28

    Excitation line shifts of the principal resonance transitions in alkali atoms sodium and cesium embedded inside the liquid helium environment have been calculated using four-component relativistic density functional theory. The effect of the liquid helium environment is assumed to be represented by a cluster of 14 atoms surrounding the central alkali atom. The estimated blue shift of the principal resonance line {sup 2}S {yields}{sup 2}P is 22.8 nm for Na and 16.7 nm for Cs. The result for Cs is in good agreement with the experimental shift of 18.2 nm. In the absence of the experimental data for Na, our result is compared with those of other theoretical estimates.

  19. Using Density Functional Theory (DFT) for the Calculation of Atomization Energies

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    The calculation of atomization energies using density functional theory (DFT), using the B3LYP hybrid functional, is reported. The sensitivity of the atomization energy to basis set is studied and compared with the coupled cluster singles and doubles approach with a perturbational estimate of the triples (CCSD(T)). Merging the B3LYP results with the G2(MP2) approach is also considered. It is found that replacing the geometry optimization and calculation of the zero-point energy by the analogous quantities computed using the B3LYP approach reduces the maximum error in the G2(MP2) approach. In addition to the 55 G2 atomization energies, some results for transition metal containing systems will also be presented.

  20. Subshell fitting of relativistic atomic core electron densities for use in QTAIM analyses of ECP-based wave functions.

    Science.gov (United States)

    Keith, Todd A; Frisch, Michael J

    2011-11-17

    Scalar-relativistic, all-electron density functional theory (DFT) calculations were done for free, neutral atoms of all elements of the periodic table using the universal Gaussian basis set. Each core, closed-subshell contribution to a total atomic electron density distribution was separately fitted to a spherical electron density function: a linear combination of s-type Gaussian functions. The resulting core subshell electron densities are useful for systematically and compactly approximating total core electron densities of atoms in molecules, for any atomic core defined in terms of closed subshells. When used to augment the electron density from a wave function based on a calculation using effective core potentials (ECPs) in the Hamiltonian, the atomic core electron densities are sufficient to restore the otherwise-absent electron density maxima at the nuclear positions and eliminate spurious critical points in the neighborhood of the atom, thus enabling quantum theory of atoms in molecules (QTAIM) analyses to be done in the neighborhoods of atoms for which ECPs were used. Comparison of results from QTAIM analyses with all-electron, relativistic and nonrelativistic molecular wave functions validates the use of the atomic core electron densities for augmenting electron densities from ECP-based wave functions. For an atom in a molecule for which a small-core or medium-core ECPs is used, simply representing the core using a simplistic, tightly localized electron density function is actually sufficient to obtain a correct electron density topology and perform QTAIM analyses to obtain at least semiquantitatively meaningful results, but this is often not true when a large-core ECP is used. Comparison of QTAIM results from augmenting ECP-based molecular wave functions with the realistic atomic core electron densities presented here versus augmenting with the limiting case of tight core densities may be useful for diagnosing the reliability of large-core ECP models in

  1. Lasing and high temperature phase transitions in atomic systems with dressed state polaritons

    CERN Document Server

    Chestnov, I Yu

    2013-01-01

    We consider the fundamental problem of high temperature phase transitions in the system of high density two-level atoms off-resonantly interacting with a pump field in the presence of optical collisions (OCs) and placed in the cavity. OCs are considered in the framework of thermalization of atomic dressed state (DS) population. For the case of a strong atom-field coupling condition we analyze the problem of thermodynamically equilibrium superradiant phase transition for the order parameter representing a real amplitude of cavity mode and taking place as a result of atomic DSs thermalization process. Such transition is also connected with condensed (coherent) properties of low branch (LB) DS-polaritons occurring in the cavity. For describing non-equilibrium phase transitions we derive Maxwell-Bloch like equations which account for cavity decay rate, collisional decay rate and spontaneous emission. Various aspects of transitions to laser field formation by using atomic DS levels for both positive and negative d...

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

    Science.gov (United States)

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

    2015-01-27

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

  3. First-Principles Atomic Force Microscopy Image Simulations with Density Embedding Theory.

    Science.gov (United States)

    Sakai, Yuki; Lee, Alex J; Chelikowsky, James R

    2016-05-11

    We present an efficient first-principles method for simulating noncontact atomic force microscopy (nc-AFM) images using a "frozen density" embedding theory. Frozen density embedding theory enables one to efficiently compute the tip-sample interaction by considering a sample as a frozen external field. This method reduces the extensive computational load of first-principles AFM simulations by avoiding consideration of the entire tip-sample system and focusing on the tip alone. We demonstrate that our simulation with frozen density embedding theory accurately reproduces full density functional theory simulations of freestanding hydrocarbon molecules while the computational time is significantly reduced. Our method also captures the electronic effect of a Cu(111) substrate on the AFM image of pentacene and reproduces the experimental AFM image of Cu2N on a Cu(100) surface. This approach is applicable for theoretical imaging applications on large molecules, two-dimensional materials, and materials surfaces.

  4. Density dependence of the /s-wave repulsion in pionic atoms

    Science.gov (United States)

    Friedman, E.

    2002-11-01

    Several mechanisms of density dependence of the s-wave repulsion in pionic atoms, beyond the conventional model, are tested by parameter fits to a large (106 points) set of data from 16O to 238U, including 'deeply bound' states in 205Pb. Special attention is paid to the proper choice of nuclear density distributions. A density-dependent isovector scattering amplitude suggested recently by Weise to result from a density dependence of the pion decay constant is introduced and found to account for most of the so-called anomalous repulsion. The presence of such an effect might indicate partial chiral symmetry restoration in dense matter. The anomalous repulsion is fully accounted for when an additional relativistic impulse approximation term is included in the potential.

  5. Neutral oxygen atom density in the MESOX air plasma solar furnace facility

    Science.gov (United States)

    Balat-Pichelin, Marianne; Vesel, Alenka

    2006-08-01

    The density of neutral oxygen atoms in the MESOX set-up, one device of the PROMES-CNRS solar facilities, was determined by a fiber-optics catalytic probe (FOCP). Plasma was created in a flowing air within a quartz tube with the outer diameter of 5 cm by a 2.45 GHz microwave generator with the output power up to 1000 W. The flow of air was varied between 4 and 20 l/h. The O-atom density was found to increase monotonously with the increasing discharge power, and it decreased with the increasing flow rate. The degree of dissociation of oxygen molecules in the plasma column depended largely on the flow rate. At the air flow of 4 l/h it was about 80% but it decreased to about 20% at the flow of 20 l/h.

  6. Neutral oxygen atom density in the MESOX air plasma solar furnace facility

    Energy Technology Data Exchange (ETDEWEB)

    Balat-Pichelin, Marianne [CNRS-PROMES, Laboratoire Procedes, Materiaux et Energie Solaire, UPR 8521, 7 rue du four solaire, F-66120 Font Romeu, Odeillo (France)], E-mail: balat@promes.cnrs.fr; Vesel, Alenka [Jozef Stefan Institute, Jamova 39, 1000 Ljubljana (Slovenia)

    2006-08-21

    The density of neutral oxygen atoms in the MESOX set-up, one device of the PROMES-CNRS solar facilities, was determined by a fiber-optics catalytic probe (FOCP). Plasma was created in a flowing air within a quartz tube with the outer diameter of 5 cm by a 2.45 GHz microwave generator with the output power up to 1000 W. The flow of air was varied between 4 and 20 l/h. The O-atom density was found to increase monotonously with the increasing discharge power, and it decreased with the increasing flow rate. The degree of dissociation of oxygen molecules in the plasma column depended largely on the flow rate. At the air flow of 4 l/h it was about 80% but it decreased to about 20% at the flow of 20 l/h.

  7. A portable laser system for high precision atom interferometry experiments

    CERN Document Server

    Schmidt, Malte; Giorgini, Antonio; Tino, Guglielmo M; Peters, Achim

    2010-01-01

    We present a modular rack-mounted laser system for the cooling and manipulation of neutral rubidium atoms which has been developed for the portable gravimeter GAIN, an atom interferometer that will be capable of performing high precision gravity measurements directly at sites of geophysical interest. This laser system is designed to be compact, mobile and robust, yet it still offers improvements over many conventional laboratory-based laser systems. Our system is contained in a standard 19" rack and emits light at five different wavelengths simultaneously on up to 12 fibre ports at a total output power of 800 mW. These wavelengths can be changed and switched between ports in less than a microsecond. The setup includes two phase-locked Raman lasers with a phase noise spectral density of less than 1 \\mu rad/sqrt(Hz) in the frequency range in which our gravimeter is most sensitive to noise. We characterize this laser system and evaluate the performance limits it imposes on an interferometer.

  8. Hydrogen in diffuse molecular clouds in the Milky Way. Atomic column densities and molecular fraction along prominent lines of sight

    Science.gov (United States)

    Winkel, B.; Wiesemeyer, H.; Menten, K. M.; Sato, M.; Brunthaler, A.; Wyrowski, F.; Neufeld, D.; Gerin, M.; Indriolo, N.

    2017-03-01

    Context. Recent submillimeter and far-infrared wavelength observations of absorption in the rotational ground-state lines of various simple molecules against distant Galactic continuum sources have opened the possibility of studying the chemistry of diffuse molecular clouds throughout the Milky Way. In order to calculate abundances, the column densities of molecular and atomic hydrogen, H i, must be known. Aims: We aim at determining the atomic hydrogen column densities for diffuse clouds located on the sight lines toward a sample of prominent high-mass star-forming regions that were intensely studied with the HIFI instrument onboard Herschel. Methods: Based on Jansky Very Large Array data, we employ the 21 cm H i absorption-line technique to construct profiles of the H i opacity versus radial velocity toward our target sources. These profiles are combined with lower resolution archival data of extended H i emission to calculate the H i column densities of the individual clouds along the sight lines. We employ Bayesian inference to estimate the uncertainties of the derived quantities. Results: Our study delivers reliable estimates of the atomic hydrogen column density for a large number of diffuse molecular clouds at various Galactocentric distances. Together with column densities of molecular hydrogen derived from its surrogates observed with HIFI, the measurements can be used to characterize the clouds and investigate the dependence of their chemistry on the molecular fraction, for example. The data sets are available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/600/A2

  9. Two-color QCD at high density

    Energy Technology Data Exchange (ETDEWEB)

    Boz, Tamer; Skullerud, Jon-Ivar [Department of Mathematical Physics, Maynooth University, Maynooth, Co. Kildare (Ireland); Centre for the Subatomic Structure of Matter, Adelaide University, Adelaide, SA 5005 (Australia); Giudice, Pietro [Universität Münster, Institut für Theoretische Physik, Münster (Germany); Hands, Simon [Department of Physics, College of Science, Swansea University, Swansea (United Kingdom); Williams, Anthony G. [Centre for the Subatomic Structure of Matter, Adelaide University, Adelaide, SA 5005 (Australia)

    2016-01-22

    QCD at high chemical potential has interesting properties such as deconfinement of quarks. Two-color QCD, which enables numerical simulations on the lattice, constitutes a laboratory to study QCD at high chemical potential. Among the interesting properties of two-color QCD at high density is the diquark condensation, for which we present recent results obtained on a finer lattice compared to previous studies. The quark propagator in two-color QCD at non-zero chemical potential is referred to as the Gor’kov propagator. We express the Gor’kov propagator in terms of form factors and present recent lattice simulation results.

  10. Number density distribution of solvent molecules on a substrate: a transform theory for atomic force microscopy.

    Science.gov (United States)

    Amano, Ken-Ichi; Liang, Yunfeng; Miyazawa, Keisuke; Kobayashi, Kazuya; Hashimoto, Kota; Fukami, Kazuhiro; Nishi, Naoya; Sakka, Tetsuo; Onishi, Hiroshi; Fukuma, Takeshi

    2016-06-21

    Atomic force microscopy (AFM) in liquids can measure a force curve between a probe and a buried substrate. The shape of the measured force curve is related to hydration structure on the substrate. However, until now, there has been no practical theory that can transform the force curve into the hydration structure, because treatment of the liquid confined between the probe and the substrate is a difficult problem. Here, we propose a robust and practical transform theory, which can generate the number density distribution of solvent molecules on a substrate from the force curve. As an example, we analyzed a force curve measured by using our high-resolution AFM with a newly fabricated ultrashort cantilever. It is demonstrated that the hydration structure on muscovite mica (001) surface can be reproduced from the force curve by using the transform theory. The transform theory will enhance AFM's ability and support structural analyses of solid/liquid interfaces. By using the transform theory, the effective diameter of a real probe apex is also obtained. This result will be important for designing a model probe of molecular scale simulations.

  11. Quantitative imaging of electron density and effective atomic number using phase contrast CT

    Energy Technology Data Exchange (ETDEWEB)

    Qi Zhihua; Zambelli, Joseph; Bevins, Nicholas; Chen Guanghong, E-mail: gchen7@wisc.ed [Department of Medical Physics, University of Wisconsin-Madison, WI 53705 (United States)

    2010-05-07

    Compared to single energy CT, which only provides information for x-ray linear attenuation coefficients, dual-energy CT is able to obtain both the electron density and effective atomic number for different materials in a quantitative way. In this study, as an alternative to dual-energy CT, a novel quantitative imaging method based on phase contrast CT is presented. Rather than requiring two projection data sets with different x-ray energy spectra, diffraction-grating-based phase contrast CT is capable of reconstructing images of both linear attenuation and refractive index decrement from the same projection data using a single x-ray energy spectra. From the two images, quantitative information of both the electron density and effective atomic number can be extracted. Two physical phantoms were constructed and used to validate the presented method. Experimental results demonstrate that (1) electron density can be accurately determined from refractive index decrement through a linear relationship, and (2) the effective atomic number can be explicitly derived from the ratio of the linear attenuation to refractive index decrement using a power function plus a constant. The presented method will provide insight into the technique of material separation and find its use in medical and industrial applications.

  12. Quantitative imaging of electron density and effective atomic number using phase contrast CT

    Science.gov (United States)

    Qi, Zhihua; Zambelli, Joseph; Bevins, Nicholas; Chen, Guang-Hong

    2010-05-01

    Compared to single energy CT, which only provides information for x-ray linear attenuation coefficients, dual-energy CT is able to obtain both the electron density and effective atomic number for different materials in a quantitative way. In this study, as an alternative to dual-energy CT, a novel quantitative imaging method based on phase contrast CT is presented. Rather than requiring two projection data sets with different x-ray energy spectra, diffraction-grating-based phase contrast CT is capable of reconstructing images of both linear attenuation and refractive index decrement from the same projection data using a single x-ray energy spectra. From the two images, quantitative information of both the electron density and effective atomic number can be extracted. Two physical phantoms were constructed and used to validate the presented method. Experimental results demonstrate that (1) electron density can be accurately determined from refractive index decrement through a linear relationship, and (2) the effective atomic number can be explicitly derived from the ratio of the linear attenuation to refractive index decrement using a power function plus a constant. The presented method will provide insight into the technique of material separation and find its use in medical and industrial applications.

  13. Performance of the density matrix functional theory in the quantum theory of atoms in molecules.

    Science.gov (United States)

    García-Revilla, Marco; Francisco, E; Costales, A; Martín Pendás, A

    2012-02-02

    The generalization to arbitrary molecular geometries of the energetic partitioning provided by the atomic virial theorem of the quantum theory of atoms in molecules (QTAIM) leads to an exact and chemically intuitive energy partitioning scheme, the interacting quantum atoms (IQA) approach, that depends on the availability of second-order reduced density matrices (2-RDMs). This work explores the performance of this approach in particular and of the QTAIM in general with approximate 2-RDMs obtained from the density matrix functional theory (DMFT), which rests on the natural expansion (natural orbitals and their corresponding occupation numbers) of the first-order reduced density matrix (1-RDM). A number of these functionals have been implemented in the promolden code and used to perform QTAIM and IQA analyses on several representative molecules and model chemical reactions. Total energies, covalent intra- and interbasin exchange-correlation interactions, as well as localization and delocalization indices have been determined with these functionals from 1-RDMs obtained at different levels of theory. Results are compared to the values computed from the exact 2-RDMs, whenever possible.

  14. Atomic density functional and diagram of structures in the phase field crystal model

    Science.gov (United States)

    Ankudinov, V. E.; Galenko, P. K.; Kropotin, N. V.; Krivilyov, M. D.

    2016-02-01

    The phase field crystal model provides a continual description of the atomic density over the diffusion time of reactions. We consider a homogeneous structure (liquid) and a perfect periodic crystal, which are constructed from the one-mode approximation of the phase field crystal model. A diagram of 2D structures is constructed from the analytic solutions of the model using atomic density functionals. The diagram predicts equilibrium atomic configurations for transitions from the metastable state and includes the domains of existence of homogeneous, triangular, and striped structures corresponding to a liquid, a body-centered cubic crystal, and a longitudinal cross section of cylindrical tubes. The method developed here is employed for constructing the diagram for the homogeneous liquid phase and the body-centered iron lattice. The expression for the free energy is derived analytically from density functional theory. The specific features of approximating the phase field crystal model are compared with the approximations and conclusions of the weak crystallization and 2D melting theories.

  15. Density functional theory calculations of stability and diffusion mechanisms of impurity atoms in Ge crystals

    Energy Technology Data Exchange (ETDEWEB)

    Maeta, Takahiro [Graduate School of System Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan); GlobalWafers Japan Co., Ltd., Higashikou, Seirou-machi, Kitakanbara-gun, Niigata 957-0197 (Japan); Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan)

    2014-08-21

    Ge-based substrates are being developed for applications in advanced nano-electronic devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion mechanism of impurity atoms in Ge are not well known in contrast to those of Si. Systematic studies of the stable sites of 2nd to 6th row element impurity atoms in Ge crystal were undertaken with density functional theory (DFT) and compared with those in Si crystal. It was found that most of the impurity atoms in Ge were stable at substitutional sites, while transition metals in Si were stable at interstitial sites and the other impurity atoms in Si were stable at substitutional sites. Furthermore, DFT calculations were carried out to clarify the mechanism responsible for the diffusion of impurity atoms in Ge crystals. The diffusion mechanism for 3d transition metals in Ge was found to be an interstitial-substitutional diffusion mechanism, while in Si this was an interstitial diffusion mechanism. The diffusion barriers in the proposed diffusion mechanisms in Ge and Si were quantitatively verified by comparing them to the experimental values in the literature.

  16. Low-resolution density maps from atomic models: how stepping "back" can be a step "forward".

    Science.gov (United States)

    Belnap, D M; Kumar, A; Folk, J T; Smith, T J; Baker, T S

    1999-01-01

    Atomic-resolution structures have had a tremendous impact on modern biological science. Much useful information also has been gleaned by merging and correlating atomic-resolution structural details with lower-resolution (15-40 A), three-dimensional (3D) reconstructions computed from images recorded with cryo-transmission electron microscopy (cryoTEM) procedures. One way to merge these structures involves reducing the resolution of an atomic model to a level comparable to a cryoTEM reconstruction. A low-resolution density map can be derived from an atomic-resolution structure by retrieving a set of atomic coordinates editing the coordinate file, computing structure factors from the model coordinates, and computing the inverse Fourier transform of the structure factors. This method is a useful tool for structural studies primarily in combination with 3D cryoTEM reconstructions. It has been used to assess the quality of 3D reconstructions, to determine corrections for the phase-contrast transfer function of the transmission electron microscope, to calibrate the dimensions and handedness of 3D reconstructions, to produce difference maps, to model features in macromolecules or macromolecular complexes, and to generate models to initiate model-based determination of particle orientation and origin parameters for 3D reconstruction.

  17. Fast cavity-enhanced atom detection with low noise and high fidelity

    Science.gov (United States)

    Goldwin, J.; Trupke, M.; Kenner, J.; Ratnapala, A.; Hinds, E.A.

    2011-01-01

    Cavity quantum electrodynamics describes the fundamental interactions between light and matter, and how they can be controlled by shaping the local environment. For example, optical microcavities allow high-efficiency detection and manipulation of single atoms. In this regime, fluctuations of atom number are on the order of the mean number, which can lead to signal fluctuations in excess of the noise on the incident probe field. Here we demonstrate, however, that nonlinearities and multi-atom statistics can together serve to suppress the effects of atomic fluctuations when making local density measurements on clouds of cold atoms. We measure atom densities below 1 per cavity mode volume near the photon shot-noise limit. This is in direct contrast to previous experiments where fluctuations in atom number contribute significantly to the noise. Atom detection is shown to be fast and efficient, reaching fidelities in excess of 97% after 10 μs and 99.9% after 30 μs. PMID:21829180

  18. Excitation Spectrum of Spin-1 Bosonic Atoms in an Optical Lattice with High Filling Factors

    Institute of Scientific and Technical Information of China (English)

    HOU Jing-Min

    2007-01-01

    The Green's function and the higher-order correlation functions of spin-1 cold atoms in an optical lattice are defined.Because we consider the problem of spin-1 Bose condensed atoms in an optical lattice with high filling factors,I.e.,the number density of Bose condensed atoms no is large,the fluctuation of them can be neglected and we take mean-field approximation for the higher-order terms.The excitation spectra for both the polar case and the ferromagnetic case are obtained and analyzed.

  19. Virial theorem in the Kohn-Sham density-functional theory formalism: accurate calculation of the atomic quantum theory of atoms in molecules energies.

    Science.gov (United States)

    Rodríguez, Juan I; Ayers, Paul W; Götz, Andreas W; Castillo-Alvarado, F L

    2009-07-14

    A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn-Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach, the contribution for the correlation-kinetic energy (T(c)) is computed using the density-functional theory virial relation. Based on our calculations, it is shown that the conventional approach where atomic energies are computed using only the noninteracting part of the kinetic energy might be in error by hundreds of kJ/mol.

  20. Method of high-density foil fabrication

    Energy Technology Data Exchange (ETDEWEB)

    Blue, Craig A.; Sikka, Vinod K.; Ohriner, Evan K.

    2003-12-16

    A method for preparing flat foils having a high density includes the steps of mixing a powdered material with a binder to form a green sheet. The green sheet is exposed to a high intensity radiative source adapted to emit radiation of wavelengths corresponding to an absorption spectrum of the powdered material. The surface of the green sheet is heated while a lower sub-surface temperature is maintained. An apparatus for preparing a foil from a green sheet using a radiation source is also disclosed.

  1. HIGH DENSITY QCD WITH HEAVY-IONS

    CERN Multimedia

    The Addendum 1 to Volume 2 of the CMS Physics TDR has been published The Heavy-Ion analysis group completed the writing of a TDR summarizing the CMS plans in using heavy ion collisions to study high density QCD. The document was submitted to the LHCC in March and presented in the Open Session of the LHCC on May 9th. The study of heavy-ion physics at the LHC is promising to be very exciting. LHC will open a new energy frontier in ultra-relativistic heavy-ion physics. The collision energy of heavy nuclei at sNN = 5.5 TeV will be thirty times larger than what is presently available at RHIC. We will certainly probe quark and gluon matter at unprecedented values of energy density. The prime goal of this research programme is to study the fundamental theory of the strong interaction - Quantum Chromodynamics (QCD) - in extreme conditions of temperature, density and parton momentum fraction (low-x). Such studies, with impressive experimental and theoretical advances in recent years thanks to the wealth of high-qua...

  2. A Simulator for Producing of High Flux Atomic Oxygen Beam by Using ECR Plasma Source

    Institute of Scientific and Technical Information of China (English)

    Shuwang DUO; Meishuan LI; Yaming ZHANG

    2004-01-01

    In order to study the atomic oxygen corrosion of spacecraft materials in low earth orbit environment, an atomic oxygen simulator was established. In the simulator, a 2.45 GHz microwave source with maximum power of 600 W was launched into the circular cavity to generate ECR (electron cyclotron resonance) plasma. The oxygen ion beam moved onto a negatively biased Mo plate under the condition of symmetry magnetic mirror field confine, then was neutralized and reflected to form oxygen atom beam. The properties of plasma density, electron temperature, plasma space potential and ion incident energy were characterized. The atomic oxygen beam flux was calibrated by measuring the mass loss rate of Kapton during the atomic 5~30 eV and a cross section of φ80 mm could be obtained under the operating pressure of 10-1~10-3 Pa. Such a high flux source can provide accelerated simulation tests of materials and coatings for space applications.

  3. Ion density and dielectric breakdown in the afterglow of a high-current arc discharge

    Energy Technology Data Exchange (ETDEWEB)

    Rutgers, W.R.; Verhagen, F.C.M.; De Zeeuw, W.A.

    1984-01-01

    The ion density in the afterglow of a high-current atmospheric arc-discharge and electrical breakdown have been investigated in atomic (argon), molecular (nitrogen) and electronegative (carbon dioxide) media. From the decay with time of the ion density, effective recombination coefficients can be calculated. When the ion density is reduced to values below 2 x 10/sup 17/m/sup -3/, the afterglow plasma changes from a resistive into a dielectric medium. (J.C.R.)

  4. A Compact, High-Flux Cold Atom Beam Source

    Science.gov (United States)

    Kellogg, James R.; Kohel, James M.; Thompson, Robert J.; Aveline, David C.; Yu, Nan; Schlippert, Dennis

    2012-01-01

    The performance of cold atom experiments relying on three-dimensional magneto-optical trap techniques can be greatly enhanced by employing a highflux cold atom beam to obtain high atom loading rates while maintaining low background pressures in the UHV MOT (ultra-high vacuum magneto-optical trap) regions. Several techniques exist for generating slow beams of cold atoms. However, one of the technically simplest approaches is a two-dimensional (2D) MOT. Such an atom source typically employs at least two orthogonal trapping beams, plus an additional longitudinal "push" beam to yield maximum atomic flux. A 2D atom source was created with angled trapping collimators that not only traps atoms in two orthogonal directions, but also provides a longitudinal pushing component that eliminates the need for an additional push beam. This development reduces the overall package size, which in turn, makes the 2D trap simpler, and requires less total optical power. The atom source is more compact than a previously published effort, and has greater than an order of magnitude improved loading performance.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-11-15

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

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

    Science.gov (United States)

    Ji, Zhi; Contreras-Torres, Flavio F.; Jalbout, Abraham F.; Ramírez-Treviño, Alberto

    2013-11-01

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

  7. Nanostructured thin solid oxide fuel cells with high power density.

    Science.gov (United States)

    Ignatiev, Alex; Chen, Xin; Wu, Naijuan; Lu, Zigui; Smith, Laverne

    2008-10-28

    Nanostructured thin film solid oxide fuel cells (SOFC) have been developed for reduced temperature operation, with high power density, and to be self reforming. A thin film electrolyte (1-2 microm thickness), e.g., yttria-stabilized zirconia (YSZ), is deposited on a nickel foil substrate. The electrolyte thin film is polycrystalline when deposited on a polycrystalline nickel foil substrate, and is (100) textured when deposited on an atomically textured nickel foil substrate. The Ni foil substrate is then converted into a porous SOFC anode by photolithographic patterning and etching to develop porosity. A composite La(0.5)Sr(0.5)CoO(3) cathode is then deposited on the thin film electrolyte. The resultant thin film hetero structure fuel cells have operated at a significantly reduced temperature: as low as 470 degrees C, with a maximum power density of 140 mW cm(-2) at 575 degrees C, and an efficiency of >50%. This drastic reduction in operating temperature for an SOFC now also allows for the use of hydrocarbon fuels without the need for a separate reformer as the nickel anode effectively dissociates hydrocarbons within this temperature range. These nanostructured fuel cells show excellent potential for high power density, small volume, high efficiency fuel cells for power generation applications.

  8. Very high frequency plasma reactant for atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Oh, Il-Kwon; Yoo, Gilsang; Yoon, Chang Mo [School of Electrical and Electronic Engineering, Yonsei University, Seoul 120-749 (Korea, Republic of); Kim, Tae Hyung; Yeom, Geun Young [Department of Advanced Materials Engineering, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of); Kim, Kangsik; Lee, Zonghoon [School Materials Science and Engineering, Ulsan National Institute of Science and Technology (UNIST), Ulsan 44919 (Korea, Republic of); Jung, Hanearl; Lee, Chang Wan [School of Electrical and Electronic Engineering, Yonsei University, Seoul 120-749 (Korea, Republic of); Kim, Hyungjun, E-mail: hyungjun@yonsei.ac.kr [School of Electrical and Electronic Engineering, Yonsei University, Seoul 120-749 (Korea, Republic of); Lee, Han-Bo-Ram, E-mail: hbrlee@inu.ac.kr [Department of Materials Science and Engineering, Incheon National University, 406-840 Incheon (Korea, Republic of)

    2016-11-30

    Highlights: • Fundamental research plasma process for thin film deposition is presented. • VHF plasma source for PE-ALD Al{sub 2}O{sub 3} was employed to reduce plasma damage. • The use of VHF plasma improved all of the film qualities and growth characteristics. - Abstract: Although plasma-enhanced atomic layer deposition (PE-ALD) results in several benefits in the formation of high-k dielectrics, including a low processing temperature and improved film properties compared to conventional thermal ALD, energetic radicals and ions in the plasma cause damage to layer stacks, leading to the deterioration of electrical properties. In this study, the growth characteristics and film properties of PE-ALD Al{sub 2}O{sub 3} were investigated using a very-high-frequency (VHF) plasma reactant. Because VHF plasma features a lower electron temperature and higher plasma density than conventional radio frequency (RF) plasma, it has a larger number of less energetic reaction species, such as radicals and ions. VHF PE-ALD Al{sub 2}O{sub 3} shows superior physical and electrical properties over RF PE-ALD Al{sub 2}O{sub 3}, including high growth per cycle, excellent conformality, low roughness, high dielectric constant, low leakage current, and low interface trap density. In addition, interlayer-free Al{sub 2}O{sub 3} on Si was achieved in VHF PE-ALD via a significant reduction in plasma damage. VHF PE-ALD will be an essential process to realize nanoscale devices that require precise control of interfaces and electrical properties.

  9. Radiation forces on a three-level atom in the high-order Bessel beams

    Institute of Scientific and Technical Information of China (English)

    Wang Zheng-Ling; Yin Jian-Ping

    2008-01-01

    The general expressions of the average dissipative and dipole forces acting on a A-configuration three-level atom in an arbitrary light field are derived by means of the optical Bloch equations based on the atomic density matrix elements, and the general properties of the average dissipative and dipole forces on a three-level atom in the linearly-polarized high-order Bessel beams (HBBs) are analysed. We find a resonant property (with two resonant peaks) of the dissipative force and a non-resonant property (with two pairs of non-resonant peaks) of the dipole force on the three-level atom, which are completely different from those on the two-level atom. Meanwhile we find a saturation effect of the average dissipative force in the HBB, which comes from the saturation of the upper-level population. Our study shows that the general expressions of the average dissipative and dipole forces on the three-level atom will be simplified to those of the two-level atom under the approximation of large detuning. Finally, we study the axial and azimuthal Doppler cooling of atoms in 1D optical molasses composed of two counter-propagating HBBs and discuss the azimuthal influence of the HBB on the Doppler cooling limit. We also find that the Doppler limit of atoms in the molasses HBB is slightly below the conventional Doppler limit of hг/(2кB) due to the orbital angular momentum lh of the HBB.

  10. Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory.

    Science.gov (United States)

    Xiong, Xiao-Gen; Yanai, Takeshi

    2017-07-11

    The Projector Augmented Wave (PAW) method developed by Blöchl is well recognized as an efficient, accurate pseudopotential approach in solid-state density functional theory (DFT) calculations with the plane-wave basis. Here we present an approach to incorporate the PAW method into the Gauss-type function (GTF) based DFT implementation, which is widely used for molecular quantum chemistry calculations. The nodal and high-exponent GTF components of valence molecular orbitals (MOs) are removed or pseudized by the ultrasoft PAW treatment, while there is elaborate transparency to construct an accurate and well-controlled pseudopotential from all-electron atomic description and to reconstruct an all-electron form of valence MOs from the pseudo MOs. The smoothness of the pseudo MOs should benefit the efficiency of GTF-based DFT calculations in terms of elimination of high-exponent primitive GTFs and reduction of grid points in the numerical quadrature. The processes of the PAW method are divided into basis-independent and -dependent parts. The former is carried out using the previously developed PAW libraries libpaw and atompaw. The present scheme is implemented by incorporating libpaw into the conventional GTF-based DFT solver. The details of the formulations and implementations of GTF-related PAW procedures are presented. The test calculations are shown for illustrating the performance. With the near-complete GTF basis at the cc-pVQZ level, the total energies obtained using our PAW method with suited frozen core treatments converge to those with the conventional all-electron GTF-based method with a rather small absolute error.

  11. Plasmon excitations in sodium atomic planes: a time-dependent density functional theory study.

    Science.gov (United States)

    Wang, Bao-Ji; Xu, Yuehua; Ke, San-Huang

    2012-08-07

    The collective electronic excitation in planar sodium clusters is studied by time-dependent density functional theory calculations. The formation and development of the resonances in photoabsorption spectra are investigated in terms of the shape and size of the two-dimensional (2D) systems. The nature of these resonances is revealed by the frequency-resolved induced charge densities present on a real-space grid. For long double chains, the excitation is similar to that in long single atomic chains, showing longitudinal modes, end and central transverse modes. However, for 2D planes consisting of (n × n) atoms with n being up to 16, new 2D characteristic modes emerge regardless of the symmetries considered. For in-plane excitations, besides the equivalent end mode, mixed modes with contrary polarity occur. The relation between the frequency of the primary modes and the system size is similar to the case of a 2D electron gas but with a correction due to the realistic atomic structure. For excitations perpendicular to the plane there are corner, side center, bulk center, and circuit modes. Our calculation reveals the importance of dimensionality for plasmon excitation and how it evolves from 1D to 2D.

  12. Direct atomic imaging and density functional theory study of the Au24Pd1 cluster catalyst.

    Science.gov (United States)

    Bruma, A; Negreiros, F R; Xie, S; Tsukuda, T; Johnston, R L; Fortunelli, A; Li, Z Y

    2013-10-21

    In this study we report a direct, atomic-resolution imaging of calcined Au24Pd1 clusters supported on multiwall carbon nanotubes by employing aberration-corrected scanning transmission electron microscopy. Using gold atoms as mass standards, we confirm the cluster size to be 25 ± 2, in agreement with the Au24Pd1(SR)18 precursor used in the synthesis. Concurrently, a Density-Functional/Basin-Hopping computational algorithm is employed to locate the low-energy configurations of free Au24Pd1 cluster. Cage structures surrounding a single core atom are found to be favored, with a slight preference for Pd to occupy the core site. The cluster shows a tendency toward elongated arrangements, consistent with experimental data. The degree of electron transfer from the Pd dopant to Au is quantified through a Löwdin charge analysis, suggesting that Pd may act as an electron promoter to the surrounding Au atoms when they are involved in catalytic reactions.

  13. A variational method for density functional theory calculations on metallic systems with thousands of atoms.

    Science.gov (United States)

    Ruiz-Serrano, Álvaro; Skylaris, Chris-Kriton

    2013-08-07

    A new method for finite-temperature density functional theory calculations which significantly increases the number of atoms that can be simulated in metallic systems is presented. A self-consistent, direct minimization technique is used to obtain the Helmholtz free energy of the electronic system, described in terms of a set of non-orthogonal, localized functions which are optimized in situ using a periodic-sinc basis set, equivalent to plane waves. Most parts of the calculation, including the demanding operation of building the Hamiltonian matrix, have a computational cost that scales linearly with the number of atoms in the system. Also, this approach ensures that the Hamiltonian matrix has a minimal size, which reduces the computational overhead due to diagonalization, a cubic-scaling operation that is still required. Large basis set accuracy is retained via the optimization of the localized functions. This method allows accurate simulations of entire metallic nanostructures, demonstrated with calculations on a supercell of bulk copper with 500 atoms and on gold nanoparticles with up to 2057 atoms.

  14. High Spectral Density Optical Communication Technologies

    CERN Document Server

    Nakazawa, Masataka; Miyazaki, Tetsuya

    2010-01-01

    The latest hot topics of high-spectral density optical communication systems using digital coherent optical fibre communication technologies are covered by this book. History and meaning of a "renaissance" of the technology, requirements to the Peta-bit/s class "new generation network" are also covered in the first part of this book. The main topics treated are electronic and optical devices, digital signal processing including forward error correction, modulation formats as well as transmission and application systems. The book serves as a reference to researchers and engineers.

  15. High-speed cinematography of gas-metal atomization

    Energy Technology Data Exchange (ETDEWEB)

    Ting, Jason [ALCOA Specialty Metals Division, 100 Technical Drive, Alcoa Center, PA 15069 (United States)]. E-mail: jason.ting@alcoa.com; Connor, Jeffery [Material Science Engineering Department, University of Pittsburgh, Pittsburgh, PA 15260 (United States); Ridder, Stephen [Metallurgical Processing Group, NIST, 100 Bureau Dr. Stop 8556, Gaithersburg, MD 20899 (United States)

    2005-01-15

    A high-speed cinematographic footage of a 304L stainless steel gas atomization, recorded at the National Institute of Standard and Technology (NIST), was analyzed using a discrete Fourier transform (DFT) algorithm. The analysis showed the gas atomization process possesses two prominent frequency ranges of melt oscillation (pulsation). A low-frequency oscillation in the melt flow occurring between 5.41 and 123 Hz, with a dominant frequency at 9.93 Hz, was seen in the recirculation zone adjacent to the melt orifice. A high-frequency melt oscillation range was observed above 123 Hz, and was more prominent one melt-tip-diameter downstream in the melt atomization image than upstream near the melt tip. This high-frequency range may reflect the melt atomization frequency used to produce finely atomized powder. This range also included a prominent high frequency at 1273 Hz, which dominated in the image further away downstream from the melt tip. This discrete high-frequency oscillation is most probably caused by the aeroacoustic ''screech'' phenomenon, intrasound (<20 kHz), a result of the atomizing gas jets undergoing flow resonance. It is hypothesized that this discrete intrinsic aeroacoustic tone may enhance melt breakup in the atomization process with evidence of this fact in the melt images.

  16. Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: a density-functional theory study.

    Science.gov (United States)

    Li, Yanfang; Zhang, Ping; Sun, Bo; Yang, Yu; Wei, Yinghui

    2009-07-21

    We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is systematically studied for a wide range of coverage Theta [from 0.11 to 2.0 monolayers (ML)] and adsorption sites. In the coverage range 0 atomic hydrogen as well as the activation barriers for hydrogen penetration from the on-surface to the subsurface sites are also presented at low coverage. At high coverage of 1.0 < Theta < or = 2.0, it is found that the coadsorption configuration with 1.0 monolayer of H residing on the surface fcc sites and the remaining (Theta-1.0) monolayer of H occupying the subsurface tetra-I sites is most energetically favorable. The resultant H-Mg-H sandwich structure for this most stable coadsorption configuration displays similar spectral features to the bulk hydride MgH(2) in the density of states. The other properties of the H/Mg(0001) system including the charge distribution, the lattice relaxation, the work function, and the electronic density of states are also studied and discussed in detail. It is pointed out that the H-Mg chemical bonding during surface hydrogenation displays a mixed ionic/covalent character.

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

    Science.gov (United States)

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

    2017-01-01

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

  18. A time-dependent density functional theory investigation of plasmon resonances of linear Au atomic chains

    Institute of Scientific and Technical Information of China (English)

    Liu Dan-Dan; Zhang Hong

    2011-01-01

    We report theoretical studies on the plasmon resonances in linear Au atomic chains by using ab initio timedependent density functional theory. The dipole responses are investigated each as a function of chain length. They converge into a single resonance in the longitudinal mode but split into two transverse modes. As the chain length increases,the longitudinal plasmon mode is redshifted in energy while the transverse modes shift in the opposite direction (blueshifts). In addition,the energy gap between the two transverse modes reduces with chain length increasing. We find that there are unique characteristics,different from those of other metallic chains. These characteristics are crucial to atomic-scale engineering of single-molecule sensing,optical spectroscopy,and so on.

  19. Solving the self-interaction problem in Kohn-Sham density functional theory: Application to atoms

    Science.gov (United States)

    Däne, M.; Gonis, A.; Nicholson, D. M.; Stocks, G. M.

    2015-04-01

    In previous work, we proposed a computational methodology that addresses the elimination of the self-interaction error from the Kohn-Sham formulation of the density functional theory. We demonstrated how the exchange potential can be obtained, and presented results of calculations for atomic systems up to Kr carried out within a Cartesian coordinate system. In this paper, we provide complete details of this self-interaction free method formulated in spherical coordinates based on the explicit equidensity basis ansatz. We prove analytically that derivatives obtained using this method satisfy the Virial theorem for spherical orbitals, where the problem can be reduced to one dimension. We present the results of calculations of ground-state energies of atomic systems throughout the periodic table carried out within the exchange-only mode.

  20. Atomic-partial vibrational density of states of i-AlCuFe quasicrystals

    CERN Document Server

    Parshin, P P; Brand, R A; Dianoux, A J; Calvayrac, Y

    2002-01-01

    We present new results on the separation of the atomic-partial vibrational density of states for the ternary quasicrystal i-Al sub 6 sub 2 Cu sub 2 sub 5 sub . sub 5 Fe sub 1 sub 2 sub . sub 5. The decomposition into three atomic-partial functions, Al-, Cu- and Fe-g(E), has been performed self-consistently with the calculation of the multi-phonon contributions. The results show the surprising result that both Cu- and Fe-g(E) are strongly peaked. The low-energy regions of Al- and Cu-g(E) show strong deviations from Debye behaviour due to the presence of non-propagating low-energy vibrational states. (orig.)

  1. Measuring atomic oxygen densities and electron properties in an Inductively Coupled Plasma for thin film deposition

    Science.gov (United States)

    Meehan, David; Gibson, Andrew; Booth, Jean-Paul; Wagenaars, Erik

    2016-09-01

    Plasma Enhanced Pulsed Laser Deposition (PE-PLD) is an advanced way of depositing thin films of oxide materials by using a laser to ablate a target, and passing the resulting plasma plume through a background Inductively-Coupled Plasma (ICP), instead of a background gas as is done in traditional PLD. The main advantage of PE-PLD is the control of film stoichiometry via the direct control of the reactive oxygen species in the ICP instead of relying on a neutral gas background. The aim is to deposit zinc oxide films from a zinc metal target and an oxygen ICP. In this work, we characterise the range of compositions of the reactive oxygen species achievable in ICPs; in particular the atomic oxygen density. The density of atomic oxygen has been determined within two ICPs of two different geometries over a range of plasma powers and pressures with the use of Energy Resolved Actinometry (ERA). ERA is a robust diagnostic technique with determines both the dissociation degree and average electron energy by comparing the excitation ratios of two oxygen and one argon transition. Alongside this the electron densities have been determined with the use of a hairpin probe. This work received financial support from the EPSRC, and York-Paris CIRC.

  2. Recycling of irradiated high-density polyethylene

    Science.gov (United States)

    Navratil, J.; Manas, M.; Mizera, A.; Bednarik, M.; Stanek, M.; Danek, M.

    2015-01-01

    Radiation crosslinking of high-density polyethylene (HDPE) is a well-recognized modification of improving basic material characteristics. This research paper deals with the utilization of electron beam irradiated HDPE (HDPEx) after the end of its lifetime. Powder of recycled HDPEx (irradiation dose 165 kGy) was used as a filler into powder of virgin low-density polyethylene (LDPE) in concentrations ranging from 10% to 60%. The effect of the filler on processability and mechanical behavior of the resulting mixtures was investigated. The results indicate that the processability, as well as mechanical behavior, highly depends on the amount of the filler. Melt flow index dropped from 13.7 to 0.8 g/10 min comparing the lowest and the highest concentration; however, the higher shear rate the lower difference between each concentration. Toughness and hardness, on the other hand, grew with increasing addition of the recycled HDPEx. Elastic modulus increased from 254 to 450 MPa and material hardness increased from 53 to 59 ShD. These results indicate resolving the problem of further recycling of irradiated polymer materials while taking advantage of the improved mechanical properties.

  3. High Energy Density aluminum/oxygen cell

    Science.gov (United States)

    Rudd, E. J.; Gibbons, D. W.

    An alternative to a secondary battery as the power source for vehicle propulsion is a fuel cell, an example of which is the metal/air cell using metals such as aluminum, zinc, or iron. Aluminum is a particularly attractive candidate, with high energy and power densities, environmentally acceptable and having a large, established industrial base for production and distribution. An aluminum/oxygen system is currently under development for a prototype unmanned, undersea vehicle (UUV) for the US navy and recent work has focussed upon low corrosion aluminum alloys, and an electrolyte management system for processing the by-products of the energy-producing reactions. This paper summarizes the progress made in both areas. Anode materials capable of providing high utilization factors over current densities ranging from 5 to 150 mA/cm 2 have been identified, such materials being essential to realize mission life for the UUV. With respect to the electrolyte management system, a filter/precipitator unit has been successfully operated for over 250 h in a large scale, half-cell system.

  4. Interaction of atomic hydrogen with anthracene and polyacene from density functional theory

    Science.gov (United States)

    Ferullo, Ricardo M.; Castellani, Norberto J.; Belelli, Patricia G.

    2016-03-01

    The interaction of atomic hydrogen with two linear polycyclic aromatic hydrocarbons (PAHs), anthracene and polyacene (the polymer of benzene), was studied within the density functional theory (DFT). Using a proper dispersion-corrected method (DFT-D) the preferential physisorption sites were explored. The activation barrier for the bond formation between a peripheral C and the incoming H was calculated to be 58.5 and 34.1 meV with pure DFT on anthracene and polyacene at its antiferromagnetic ground state, respectively. DFT-D, although improves the description of the physisorbed state, tends to underestimate the chemisorption barriers due an artifact arising from the dispersion correction.

  5. Studies on effective atomic number, electron density and kerma for some fatty acids and carbohydrates

    DEFF Research Database (Denmark)

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

    2008-01-01

    The effective atomic number, Z(eff), the effective electron density, N-el, and kerma have been calculated for some fatty acids and carbohydrates for photon interaction in the extended energy range from 1 keV to 100 GeV using an accurate database of photon-interaction cross sections and the Win....... The minimum values of Z(eff) and N-el are found at intermediate energies, typically 0.05 MeV bio-molecule. Wherever possible, the calculations are compared with experimental results. A comparison...

  6. Systematic measurements of opacity dependence on temperature, density, and atomic number at stellar interior conditions

    Science.gov (United States)

    Bailey, James; Nagayama, T.; Loisel, G. P.; Rochau, G. A.; Blancard, C.; Colgan, J.; Cosse, Ph.; Faussurier, G.; Fontes, C. J.; Golovkin, I.; Hansen, S. B.; Iglesias, C. A.; Kilcrease, D. P.; Macfarlane, J. J.; Mancini, R. C.; Nahar, S. N.; Orban, C.; Pradhan, A. K.; Sherrill, M.; Wilson, B. G.; Pain, J. C.; Gilleron, F.

    2016-10-01

    Model predictions for iron opacity are notably different from measurements performed at conditions similar to the boundary between the solar radiation and convection zone. New measurements at the Sandia Z facility with chromium, iron, and nickel are providing a systematic study of how opacity changes with temperature, density, and atomic number. These measurements help further evaluate possibilities for experiment errors and help constrain hypotheses for opacity model refinements. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under contract DE-AC04-94AL85000.

  7. Mode-synthesizing atomic force microscopy for 3D reconstruction of embedded low-density dielectric nanostructures

    Institute of Scientific and Technical Information of China (English)

    Pauline Vitry[1; Eric BouriUot[1; Cedric Plassard[1; Yvon Lacroute[1; Eric Calkins[2,3; Laurene Tetard[2,3; Eric Lesniewska[1

    2015-01-01

    Challenges in nanoscale characterization call for non-invasive, yet sensitive subsurface characterization of low-density materials such as polymers. In this work, we present new evidence that mode-synthesizing atomic force microscopy can be used to detect minute changes in low-density materials, such as those engendered in electro-sensitive polymers during electron beam lithography, surpassing all common nanoscale mechanical techniques. Moreover, we propose 3D reconstruction of the exposed polymer regions using successive high-resolution frames acquired at incremental depths inside the sample. In addition, the results clearly show the influence of increasing dwell time on the depth profile of the nano-sized exposed regions. Hence, the simple approach described here can be used for achieving sensitive nanoscale tomography of soft materials with promising applications in material sciences and biology.

  8. Correction: Number density distribution of solvent molecules on a substrate: a transform theory for atomic force microscopy.

    Science.gov (United States)

    Amano, Ken-Ichi; Liang, Yunfeng; Miyazawa, Keisuke; Kobayashi, Kazuya; Hashimoto, Kota; Fukami, Kazuhiro; Nishi, Naoya; Sakka, Tetsuo; Onishi, Hiroshi; Fukuma, Takeshi

    2016-08-07

    Correction for 'Number density distribution of solvent molecules on a substrate: a transform theory for atomic force microscopy' by Ken-ichi Amano et al., Phys. Chem. Chem. Phys., 2016, 18, 15534-15544.

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

    Institute of Scientific and Technical Information of China (English)

    杨忠志; 沈尔忠

    1996-01-01

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

  10. Atoms

    Institute of Scientific and Technical Information of China (English)

    刘洪毓

    2007-01-01

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

  11. Hydrodynamic Instabilities in High-Energy-Density Settings

    Science.gov (United States)

    Smalyuk, Vladimir

    2016-10-01

    Our understanding of hydrodynamic instabilities, such as the Rayleigh-Taylor (RT), Richtmyer-Meshkov (RM), and Kelvin-Helmholtz (KH) instabilities, in high-energy-density (HED) settings over past two decades has progressed enormously. The range of conditions where hydrodynamic instabilities are experimentally observed now includes direct and indirect drive inertial confinement fusion (ICF) where surprises continue to emerge, linear and nonlinear regimes, classical interfaces vs. stabilized ablation fronts, tenuous ideal plasmas vs. high density Fermi degenerate plasmas, bulk fluid interpenetration vs. mixing down to the atomic level, in the presence of magnetic fields and/or intense radiation, and in solid state plastic flow at high pressures and strain rates. Regimes in ICF can involve extreme conditions of matter with temperatures up to kilovolts, densities of a thousand times solid densities, and time scales of nanoseconds. On the other hand, scaled conditions can be generated that map to exploding stars (supernovae) with length and time scales of millions of kilometers and hours to days or even years of instability evolution, planetary formation dynamics involving solid-state plastic flow which severely modifies the RT growth and continues to challenge reliable theoretical descriptions. This review will look broadly at progress in probing and understanding hydrodynamic instabilities in these very diverse HED settings, and then will examine a few cases in more depth to illustrate the detailed science involved. Experimental results on large-scale HED facilities such as the Omega, Nike, Gekko, and Shenguang lasers will be reviewed and the latest developments at the National Ignition Facility (NIF) and Z machine will be covered. Finally, current overarching questions and challenges will be summarized to motivate research directions for future. This work was performed under the auspices of the U.S. Department of Energy by LLNL under Contract DE-AC52-07NA27344.

  12. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.

    Science.gov (United States)

    Berger, Daniel; Logsdail, Andrew J; Oberhofer, Harald; Farrow, Matthew R; Catlow, C Richard A; Sherwood, Paul; Sokol, Alexey A; Blum, Volker; Reuter, Karsten

    2014-07-14

    We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110).

  13. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

    Science.gov (United States)

    Berger, Daniel; Logsdail, Andrew J.; Oberhofer, Harald; Farrow, Matthew R.; Catlow, C. Richard A.; Sherwood, Paul; Sokol, Alexey A.; Blum, Volker; Reuter, Karsten

    2014-07-01

    We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110).

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

    CERN Document Server

    Fabiano, E; Cortona, P; Della Sala, F

    2015-01-01

    We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 106, 186406, (2011)] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetical and structural testings, including thermochemistry and geometry, transition metal complexes, non-covalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20\\% o...

  15. 'Sub-atomic' resolution of non-contact atomic force microscope images induced by a heterogeneous tip structure: a density functional theory study.

    Science.gov (United States)

    Campbellová, Anna; Ondráček, Martin; Pou, Pablo; Pérez, Rubén; Klapetek, Petr; Jelínek, Pavel

    2011-07-22

    A Si adatom on a Si(111)-(7 × 7) reconstructed surface is a typical atomic feature that can rather easily be imaged by a non-contact atomic force microscope (nc-AFM) and can be thus used to test the atomic resolution of the microscope. Based on our first principles density functional theory (DFT) calculations, we demonstrate that the structure of the termination of the AFM tip plays a decisive role in determining the appearance of the adatom image. We show how the AFM image changes depending on the tip-surface distance and the composition of the atomic apex at the end of the tip. We also demonstrate that contaminated tips may give rise to image patterns displaying so-called 'sub-atomic' features even in the attractive force regime.

  16. Hydrogen atom addition to the surface of graphene nanoflakes: A density functional theory study

    Science.gov (United States)

    Tachikawa, Hiroto

    2017-02-01

    Polycyclic aromatic hydrocarbons (PAHs) provide a 2-dimensional (2D) reaction surface in 3-dimensional (3D) interstellar space and have been utilized as a model of graphene surfaces. In the present study, the reaction of PAHs with atomic hydrogen was investigated by means of density functional theory (DFT) to systematically elucidate the binding nature of atomic hydrogen to graphene nanoflakes. PAHs with n = 4-37 were chosen, where n indicates the number of benzene rings. Activation energies of hydrogen addition to the graphene surface were calculated to be 5.2-7.0 kcal/mol at the CAM-B3LYP/6-311G(d,p) level, which is almost constant for all PAHs. The binding energies of hydrogen atom were slightly dependent on the size (n): 14.8-28.5 kcal/mol. The absorption spectra showed that a long tail is generated at the low-energy region after hydrogen addition to the graphene surface. The electronic states of hydrogenated graphenes were discussed on the basis of theoretical results.

  17. The relation between atomic gas and star formation rate densities in faint irregular galaxies

    CERN Document Server

    Roychowdhury, Sambit; Kaisin, Serafim S; Karachentsev, Igor D

    2014-01-01

    We use data for faint (M_B > -14.5) dwarf irregular galaxies drawn from the FIGGS survey to study the correlation between the atomic gas density (Sigma_gas,atomic) and star formation rate (Sigma_SFR) in the galaxies. The estimated gas phase metallicity of our sample galaxies is Z ~ 0.1 Z_sun. Understanding star formation in such molecule poor gas is of particular importance since it is likely to be of direct relevance to simulations of early galaxy formation. For about 20% (9/43) of our sample galaxies, we find that the HI distribution is significantly disturbed, with little correspondence between the optical and HI distributions. We exclude these galaxies from the comparison. We also exclude galaxies with very low star formation rates, for which stochastic effects make it difficult to estimate the true star formation rates. For the remaining galaxies we compute the Sigma_gas,atomic and Sigma_SFR averaged over the entire star forming disk of the galaxy. For these galaxies we find a nearly linear relation betw...

  18. Ground state of high-density matter

    Science.gov (United States)

    Copeland, ED; Kolb, Edward W.; Lee, Kimyeong

    1988-01-01

    It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.

  19. Nanotechnology for Synthetic High Density Lipoproteins

    Science.gov (United States)

    Luthi, Andrea J.; Patel, Pinal C.; Ko, Caroline H.; Mutharasan, R. Kannan; Mirkin, Chad A.; Thaxton, C. Shad

    2014-01-01

    Atherosclerosis is the disease mechanism responsible for coronary heart disease (CHD), the leading cause of death worldwide. One strategy to combat atherosclerosis is to increase the amount of circulating high density lipoproteins (HDL), which transport cholesterol from peripheral tissues to the liver for excretion. The process, known as reverse cholesterol transport, is thought to be one of the main reasons for the significant inverse correlation observed between HDL blood levels and the development of CHD. This article highlights the most common strategies for treating atherosclerosis using HDL. We further detail potential treatment opportunities that utilize nanotechnology to increase the amount of HDL in circulation. The synthesis of biomimetic HDL nanostructures that replicate the chemical and physical properties of natural HDL provides novel materials for investigating the structure-function relationships of HDL and for potential new therapeutics to combat CHD. PMID:21087901

  20. High power density carbonate fuel cell

    Energy Technology Data Exchange (ETDEWEB)

    Yuh, C.; Johnsen, R.; Doyon, J.; Allen, J. [Energy Research Corp., Danbury, CT (United States)

    1996-12-31

    Carbonate fuel cell is a highly efficient and environmentally clean source of power generation. Many organizations worldwide are actively pursuing the development of the technology. Field demonstration of multi-MW size power plant has been initiated in 1996, a step toward commercialization before the turn of the century, Energy Research Corporation (ERC) is planning to introduce a 2.85MW commercial fuel cell power plant with an efficiency of 58%, which is quite attractive for distributed power generation. However, to further expand competitive edge over alternative systems and to achieve wider market penetration, ERC is exploring advanced carbonate fuel cells having significantly higher power densities. A more compact power plant would also stimulate interest in new markets such as ships and submarines where space limitations exist. The activities focused on reducing cell polarization and internal resistance as well as on advanced thin cell components.

  1. Do Spin State and Spin Density Affect Hydrogen Atom Transfer Reactivity?

    Science.gov (United States)

    Saouma, Caroline T; Mayer, James M

    2014-01-01

    The prevalence of hydrogen atom transfer (HAT) reactions in chemical and biological systems has prompted much interest in establishing and understanding the underlying factors that enable this reactivity. Arguments have been advanced that the electronic spin state of the abstractor and/or the spin-density at the abstracting atom are critical for HAT reactivity. This is consistent with the intuition derived from introductory organic chemistry courses. Herein we present an alternative view on the role of spin state and spin-density in HAT reactions. After a brief introduction, the second section introduces a new and simple fundamental kinetic analysis, which shows that unpaired spin cannot be the dominant effect. The third section examines published computational studies of HAT reactions, which indicates that the spin state affects these reactions indirectly, primarily via changes in driving force. The essay concludes with a broader view of HAT reactivity, including indirect effects of spin and other properties on reactivity. It is suggested that some of the controversy in this area may arise from the diversity of HAT reactions and their overlap with proton-coupled electron transfer (PCET) reactions.

  2. Dispersed-phase structure of pressure-atomized sprays at various gas densities

    Science.gov (United States)

    Tseng, L.-K.; Wu, P.-K.; Faeth, G. M.

    1992-01-01

    The dispersed-phase structure of the dense-spray region of pressure-atomized sprays was studied for atomization breakup conditions, considering large-scale (9.5 mm initial diameter) water jets in still air at ambient pressures of 1, 2, and 4 atm., with both fully-developed turbulent pipe flow and nonturbulent slug flow at the jet exit. Drop sizes and velocities, and liquid volume fractions and fluxes, were measured using holography. Measurements were compared with predictions based on the locally-homogeneous flow approximation as well as recent correlations of drop sizes after primary breakup of turbulent and nonturbulent liquids. The dispersed-flow region beyond the liquid surface was relatively dilute (liquid volume fractions less than 0.1 percent), with significant separated-flow effects throughout, and evidence of near-limit secondary breakup and drop deformation near the liquid surface. Turbulent primary breakup predictions were satisfactory at atmospheric pressure, where the correlation was developed, but failed to predict observed trends of decreasing drop sizes with increasing gas density due to aerodynamic effects; in contrast, the laminar primary breakup predictions successfully treated the relatively small effects of gas density for this breakup mechanism. Effects of liquid turbulence at the jet exit were qualitatively similar to single-phase flows, yielding faster mixing rates with increased turbulence levels even though drop sizes tended to increase as well.

  3. High temperature and current density induced degradation of multi-layer graphene

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Baoming; Haque, M. A., E-mail: mah37@psu.edu [Mechanical and Nuclear Engineering, The Pennsylvania State University, 314, Leonhard Building, University Park, Pennsylvania 16802 (United States); Mag-isa, Alexander E.; Kim, Jae-Hyun [Korea Institute of Machinery and Materials, 156 Gajungbuk-ro, Yuseong-gu, Daejeon 305-343 (Korea, Republic of); Lee, Hak-Joo [Korea Institute of Machinery and Materials, 156 Gajungbuk-ro, Yuseong-gu, Daejeon 305-343 (Korea, Republic of); Center for Advanced Meta-Materials (CAMM), 156 Gajungbuk-ro, Yuseong-gu, Daejeon 305-343 (Korea, Republic of)

    2015-10-19

    We present evidence of moderate current density, when accompanied with high temperature, promoting migration of foreign atoms on the surface of multi-layer graphene. Our in situ transmission electron microscope experiments show migration of silicon atoms at temperatures above 800 °C and current density around 4.2 × 10{sup 7} A/cm{sup 2}. Originating from the micro-machined silicon structures that clamp the freestanding specimen, the atoms are observed to react with the carbon atoms in the multi-layer graphene to produce silicon carbide at temperatures of 900–1000 °C. In the absence of electrical current, there is no migration of silicon and only pyrolysis of polymeric residue is observed.

  4. Atomic-Resolution Kinked Structure of an Alkylporphyrin on Highly Ordered Pyrolytic Graphite.

    Science.gov (United States)

    Chin, Yiing; Panduwinata, Dwi; Sintic, Maxine; Sum, Tze Jing; Hush, Noel S; Crossley, Maxwell J; Reimers, Jeffrey R

    2011-01-20

    The atomic structure of the chains of an alkyl porphyrin (5,10,15,20-tetranonadecylporphyrin) self-assembled monolayer (SAM) at the solid/liquid interface of highly ordered pyrolytic graphite (HOPG) and 1-phenyloctane is resolved using calibrated scanning tunneling microscopy (STM), density functional theory (DFT) image simulations, and ONIOM-based geometry optimizations. While atomic structures are often readily determined for porphyrin SAMs, the determination of the structure of alkyl-chain connections has not previously been possible. A graphical calibration procedure is introduced, allowing accurate observation of SAM lattice parameters, and, of the many possible atomic structures modeled, only the lowest-energy structure obtained was found to predict the observed lattice parameters and image topography. Hydrogen atoms are shown to provide the conduit for the tunneling current through the alkyl chains.

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

    CERN Document Server

    Yoshiaki, A; Zhang, Y C

    2002-01-01

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

  6. Atomic collisions in suprafluid helium-nanodroplets: timescales for metal-cluster formation derived from He-density functional theory.

    Science.gov (United States)

    Hauser, Andreas W; Volk, Alexander; Thaler, Philipp; Ernst, Wolfgang E

    2015-04-28

    Collision times for the coinage metal atoms Cu, Ag and Au in He-droplets are derived from helium density functional theory and molecular dynamics simulations. The strength of the attractive interaction between the metal atoms turns out to be less important than the mass of the propagating metal atoms. Even for small droplets consisting of a few thousand helium atoms, the collision times are shortest for Cu, followed by Ag and Au, despite the higher binding energy of Au2 compared to Cu2.

  7. High Performance Atomically Thin Flat Lenses

    CERN Document Server

    Lin, Han; Qiu, Chengwei; Jia, Baohua; Bao, Qiaoliang

    2016-01-01

    We experimentally demonstrate ultrathin flat lenses with a thickness of 7 {\\AA}, which corresponds to the fundamental physical limit of the thickness of the material, is fabricated in a large area, monolayer, CVD-prepared tungsten chalcogenides single crystals using the low-cost flexible laser writing method. The lenses apply the ultra-high refractive index to introduce abrupt amplitude modulation of the incident light to achieve three-dimensional (3D) focusing diffraction-limited resolution (0.5{\\lambda}) and a focusing efficiency as high as 31%. An analytical physical model based diffraction theory is derived to simulate the focusing process, which shows excellent agreement with the experimental results.

  8. Abnormal high density lipoproteins in cerebrotendinous xanthomatosis

    Energy Technology Data Exchange (ETDEWEB)

    Shore, V. (Lawrence Livermore Lab., CA); Salen, G.; Cheng, F.W.; Forte, T.; Shefer, S.; Tint, G.S.

    1981-11-01

    The plasma lipoprotein profiles and high density lipoproteins (HDL) were characterized in patients with the genetic disease cerebrotendinous xanthomatosis (CTX). The mean HDL-cholesterol concentration in the CTX plasmas was 14.5 +/- 3.2 mg/dl, about one-third the normal value. The low HDL-cholesterol reflects a low concentration and an abnormal lipid composition of the plasma HDL. Relative to normal HDL, the cholesteryl esters are low, free cholesterol and phospholipids essentially normal, and triglycerides increased. The ratio of apoprotein (apo) to total cholesterol in the HDL of CTX was two to three times greater than normal. In the CTX HDL, the ratio of apoAI to apoAII was high, the proportion of apoC low, and a normally minor form of apoAI increased relative to other forms. The HDL in electron micrographs appeared normal morphologically and in particle size. The adnormalities in lipoprotein distribution profiles and composition of the plasma HDL result from metabolic defects that are not understood but may be linked to the genetic defect in bile acid synthesis in CTX. As a consequence, it is probable that the normal functions of the HDL, possibly including modulation of LDL-cholesterol uptake and the removal of excess cholesterol from peripheral tissues, are perturbed significantly in this disease.

  9. Electromigration in Sn–Ag solder thin films under high current density

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, X. [School of Computing and Mathematical Sciences, University of Greenwich, 30 Park Row, London SE10 9LS (United Kingdom); Kotadia, H. [Physics Department, School of Natural and Mathematical Sciences, King' s College London, Strand, London WC2R 2LS (United Kingdom); Xu, S. [Department of Electronic Engineering, City University of Hong Kong, 83 Tat Chee Avenue, Kow-loon Tong, Hong Kong (China); Lu, H. [School of Computing and Mathematical Sciences, University of Greenwich, 30 Park Row, London SE10 9LS (United Kingdom); Mannan, S.H. [Physics Department, School of Natural and Mathematical Sciences, King' s College London, Strand, London WC2R 2LS (United Kingdom); Bailey, C. [School of Computing and Mathematical Sciences, University of Greenwich, 30 Park Row, London SE10 9LS (United Kingdom); Chan, Y.C. [Department of Electronic Engineering, City University of Hong Kong, 83 Tat Chee Avenue, Kow-loon Tong, Hong Kong (China)

    2014-08-28

    The electro-migration behavior of a Sn–Ag solder thin film stripe that is deposited on a glass substrate has been investigated under a high current density in the absence ofthermo-migration. The distribution of voids and hillocks at current densities of 4.4–6.0 × 10{sup 4} A/cm{sup 2} has been analyzed optically and using electron microscopy. The voids mainly formed at the cathode side of the stripe where maximum current density was predicted but voids also formed along a line that crosses the stripe. This was explained in terms of the initial voids forming at locations of maximum current density concentration, altering these locations, and then expanding into them. The movement of the maximum current density location is caused by redistribution of current as the voids form. An atomic migration model has been developed and used in this work. It was found that if thermal gradients were completely neglected, the model was unable to account for the divergence of atomic flux density which is necessary for void nucleation. However, the temperature dependence of the diffusivity of atoms is sufficient to account for void nucleation within the timescale of the experiments. - Highlights: • Experimental and computational study of electron migration in a SnAg film • The calculated atomic flux divergence has been used to predict void formation. • Voids caused by electromigration observed at current crowding sites and in other regions.

  10. Dynamic and static behaviors of N-Z-N σ(3c-4e) (Z = S, Se, and Te) interactions: atoms-in-molecules dual functional analysis with high-resolution X-ray diffraction determination of electron densities for 2-(2-pyridylimino)-2H-1,2,4-thiadiazolo[2,3-a]pyridine.

    Science.gov (United States)

    Nakanishi, Waro; Hayashi, Satoko; Pitak, Mateusz B; Hursthouse, Michael B; Coles, Simon J

    2011-10-27

    The structure of 2-(2-pyridylimino)-2H-1,2,4-thiadiazolo[2,3-a]pyridine (NSN) indicates that the molecule has a planar geometry with a linear N···S···N linkage, creating a tetracyclic structure of the formal C(2v) symmetry. To clarify the nature of the NSN σ(3c-4e) bonding, together with the related NSeN and NTeN, the dynamic and static behaviors are investigated by applying atoms-in-molecules (AIM) dual functional analysis to both the fully optimized and perturbed structures. The structures were optimized computationally, retaining C(2v) symmetry. All bond critical points are detected as expected and exhibited on both sides of the N···Z···N moiety which supports the formation of NZN σ(3c-4e). It is confirmed that N···S···N is of the covalent nature close to Me(2)S(+)-∗-Cl or Me(2)Se(+)-∗-Br, whereas N···Se···N and N···Te···N have the (regular) CS nature close to the CT adducts of Me(2)S(-∗-Cl)(2) (TBP) and Me(2)Se-∗-Br(2) (MC), respectively. An experimental high-resolution charge density determination has been performed on NSN, which thoroughly supports the theoretical results. Very similar results are obtained in the analogous pyrimidyl derivatives for N···S···N, N···Se···N, and N···Te···N. AIM dual functional analysis, as validated by experimental high-resolution charge densities, is thus confirmed to be an excellent method to elucidate the nature of these interactions.

  11. Bilayer honeycomb lattice with ultracold atoms: Multiple Fermi surfaces and incommensurate spin density wave instability

    Science.gov (United States)

    Dey, Santanu; Sensarma, Rajdeep

    2016-12-01

    We propose an experimental setup using ultracold atoms to implement a bilayer honeycomb lattice with Bernal stacking. In the presence of a potential bias between the layers and at low densities, fermions placed in this lattice form an annular Fermi sea. The presence of two Fermi surfaces leads to interesting patterns in Friedel oscillations and RKKY interactions in the presence of impurities. Furthermore, a repulsive fermion-fermion interaction leads to a Stoner instability towards an incommensurate spin density wave order with a wave vector equal to the thickness of the Fermi sea. The instability occurs at a critical interaction strength which goes down with the density of the fermions. We find that the instability survives interaction renormalization due to vertex corrections and discuss how this can be seen in experiments. We also track the renormalization group flows of the different couplings between the fermionic degrees of freedom, and find that there are no perturbative instabilities, and that Stoner instability is the strongest instability which occurs at a critical threshold value of the interaction. The critical interaction goes to zero as the chemical potential is tuned towards the band bottom.

  12. Nanobiotechnology applications of reconstituted high density lipoprotein.

    Science.gov (United States)

    Ryan, Robert O

    2010-12-01

    High-density lipoprotein (HDL) plays a fundamental role in the Reverse Cholesterol Transport pathway. Prior to maturation, nascent HDL exist as disk-shaped phospholipid bilayers whose perimeter is stabilized by amphipathic apolipoproteins. Methods have been developed to generate reconstituted (rHDL) in vitro and these particles have been used in a variety of novel ways. To differentiate between physiological HDL particles and non-natural rHDL that have been engineered to possess additional components/functions, the term nanodisk (ND) is used. In this review, various applications of ND technology are described, such as their use as miniature membranes for solubilization and characterization of integral membrane proteins in a native like conformation. In other work, ND harboring hydrophobic biomolecules/drugs have been generated and used as transport/delivery vehicles. In vitro and in vivo studies show that drug loaded ND are stable and possess potent biological activity. A third application of ND is their use as a platform for incorporation of amphiphilic chelators of contrast agents, such as gadolinium, used in magnetic resonance imaging. Thus, it is demonstrated that the basic building block of plasma HDL can be repurposed for alternate functions.

  13. Photovoltaic retinal prosthesis with high pixel density

    Science.gov (United States)

    Mathieson, Keith; Loudin, James; Goetz, Georges; Huie, Philip; Wang, Lele; Kamins, Theodore I.; Galambos, Ludwig; Smith, Richard; Harris, James S.; Sher, Alexander; Palanker, Daniel

    2012-06-01

    Retinal degenerative diseases lead to blindness due to loss of the `image capturing' photoreceptors, while neurons in the `image-processing' inner retinal layers are relatively well preserved. Electronic retinal prostheses seek to restore sight by electrically stimulating the surviving neurons. Most implants are powered through inductive coils, requiring complex surgical methods to implant the coil-decoder-cable-array systems that deliver energy to stimulating electrodes via intraocular cables. We present a photovoltaic subretinal prosthesis, in which silicon photodiodes in each pixel receive power and data directly through pulsed near-infrared illumination and electrically stimulate neurons. Stimulation is produced in normal and degenerate rat retinas, with pulse durations of 0.5-4 ms, and threshold peak irradiances of 0.2-10 mW mm-2, two orders of magnitude below the ocular safety limit. Neural responses were elicited by illuminating a single 70 µm bipolar pixel, demonstrating the possibility of a fully integrated photovoltaic retinal prosthesis with high pixel density.

  14. Galaxy interactions II: High density environments

    CERN Document Server

    Alonso, Sol; Padilla, Nelson; Lambas, Diego G

    2011-01-01

    With the aim to assess the role of dense environments in galaxy interactions, properties we present an analysis of close galaxy pairs in groups and clusters, obtained from the Sloan Digital Sky Survey Data Release 7 (SDSS-DR7). We identified pairs that reside in groups by cross-correlating the total galaxy pair catalogue with the SDSS-DR7 group catalogue from Zapata et al. (2009). We classify pair galaxies according to the intensity of interaction. We analysed the effect of high density environments on different classes of galaxy-galaxy interactions and we have also studied the impact of the group global environment on pair galaxies. We find that galaxy pairs are more concentrated towards the group centres with respect to the other group galaxy members, and disturbed pairs show a preference to contain the brightest galaxy in the groups. The color-magnitude relation exhibits significant differences between pair galaxies and the control sample, consisting in color tails with a clear excess of extremely blue and...

  15. Strangeness production in high density baryon matter

    CERN Document Server

    Ganz, R E

    1999-01-01

    Strangeness production in heavy-ion collisions, when compared to proton proton collisions, is potentially a sensitive probe for collective energy deposition and therefore for reaction mechanisms in general. It may therefore provide insight into possible QGP formation in dense nuclear matter. To establish an understanding of the observed yields, a systematic study of high density baryon matter at different beam energies is essential. This might also reveal possible discontinuities in the energy dependence of the reaction mechanism. We present preliminary results for kaon production in Au+Au collisions at beam kinetic energies of 6, 8, and 10.7 GeV/u obtained by the E917 experiment at the AGS (BNL). These measurements complement those carried out by the E866 collaboration at 2, 4, and 10.7 GeV/u with a significantly enlarged data sample. In both experiments a large range of rapidities was covered by taking data at different angular settings of the magnetic spectrometer.

  16. High-density electroencephalography developmental neurophysiological trajectories.

    Science.gov (United States)

    Dan, Bernard; Pelc, Karine; Cebolla, Ana M; Cheron, Guy

    2015-04-01

    Efforts to document early changes in the developing brain have resulted in the construction of increasingly accurate structural images based on magnetic resonance imaging (MRI) in newborn infants. Tractography diagrams obtained through diffusion tensor imaging have focused on white matter microstructure, with particular emphasis on neuronal connectivity at the level of fibre tract systems. Electroencephalography (EEG) provides a complementary approach with more direct access to brain electrical activity. Its temporal resolution is excellent, and its spatial resolution can be enhanced to physiologically relevant levels, through the combination of high-density recordings (e.g. by using 64 channels in newborn infants) and mathematical models (e.g. inverse modelling computation), to identify generators of different oscillation bands and synchrony patterns. The integration of functional and structural topography of the neonatal brain provides insights into typical brain organization, and the deviations seen in particular contexts, for example the effect of hypoxic-ischaemic insult in terms of damage, eventual reorganization, and functional changes. Endophenotypes can then be used for pathophysiological reasoning, management planning, and outcome measurements, and allow a longitudinal approach to individual developmental trajectories. © The Authors. Journal compilation © 2015 Mac Keith Press.

  17. Ground state atomic oxygen in high-power impulse magnetron sputtering: a quantitative study

    Science.gov (United States)

    Britun, Nikolay; Belosludtsev, Alexandr; Silva, Tiago; Snyders, Rony

    2017-02-01

    The ground state density of oxygen atoms in reactive high-power impulse magnetron sputtering discharges has been studied quantitatively. Both time-resolved and space-resolved measurements were conducted. The measurements were performed using two-photon absorption laser-induced fluorescence (TALIF), and calibrated by optical emission actinometry with multiple Ar emission lines. The results clarify the dynamics of the O ground state atoms in the discharge afterglow significantly, including their propagation and fast decay after the plasma pulse, as well as the influence of gas pressure, O2 admixture, etc.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1997-03-01

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

  19. Giant Cooperative Lamb Shift in a density-modulated slab of two-level atoms

    Energy Technology Data Exchange (ETDEWEB)

    Manassah, Jamal T., E-mail: jmanassah@gmail.co [Department of Electrical Engineering, City College of New York, NY 10031 (United States)

    2010-04-19

    A 'slab' of two-level atoms prepared in a superradiant Dicke state exhibits interesting enhancement of the Cooperative Decay Rate (CDR) when its density is modulated at the Bragg condition. In this Letter, complete analytical formulas are given, not only for CDR but also for the Cooperative Lamb Shift (CLS), both at and near the Bragg condition, as a function of the depth of modulation, the thickness of the slab, and the detuning from the Bragg condition. A major new result is that for detuning O(1/m) (where m=thickness/wavelength) the CLS takes on 'giant' values, proportional to m. The reason for this giant CLS is explored.

  20. Daniell method for power spectral density estimation in atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Labuda, Aleksander [Asylum Research an Oxford Instruments Company, Santa Barbara, California 93117 (United States)

    2016-03-15

    An alternative method for power spectral density (PSD) estimation—the Daniell method—is revisited and compared to the most prevalent method used in the field of atomic force microscopy for quantifying cantilever thermal motion—the Bartlett method. Both methods are shown to underestimate the Q factor of a simple harmonic oscillator (SHO) by a predictable, and therefore correctable, amount in the absence of spurious deterministic noise sources. However, the Bartlett method is much more prone to spectral leakage which can obscure the thermal spectrum in the presence of deterministic noise. By the significant reduction in spectral leakage, the Daniell method leads to a more accurate representation of the true PSD and enables clear identification and rejection of deterministic noise peaks. This benefit is especially valuable for the development of automated PSD fitting algorithms for robust and accurate estimation of SHO parameters from a thermal spectrum.

  1. Effective atomic number, electron density and kerma of gamma radiation for oxides of lanthanides

    Indian Academy of Sciences (India)

    R S Niranjan; B Rudraswamy; N Dhananjaya

    2012-03-01

    An attempt has been made to estimate the effective atomic number, electron density (0.001 to 105 MeV) and kerma (0.001 to 20 MeV) of gamma radiation for a wide range of oxides of lanthanides using mass attenuation coefficient from WinXCom and mass energy absorption coefficient from Hubbell and Seltzer. The values of these parameters have been found to change with energy for different oxides of lanthanides. The lanthanide oxides find remarkable applications in the field of medicine, biology, nuclear engineering and space technology. Nano-oxides of lanthanide find applications in display and lighting industry.

  2. Time-dependent density functional theory using atomic orbitals and the self-consistent Sternheimer equation

    Science.gov (United States)

    Hübener, Hannes; Giustino, Feliciano

    2014-02-01

    We present the implementation of linear-response time-dependent density functional theory based on the self-consistent Sternheimer equation and employing a basis set of numerical pseudo-atomic orbitals. We demonstrate this method by presenting test calculations on systems of increasing size ranging from benzene to chlorophyll a, and by comparing our results with those obtained within Casida's formalism and with previous calculations. We provide a detailed assessment of the accuracy of this method, both in relation to the use of local orbitals for describing electronic excitations and to the handling of the frequency response using Padé approximants. We establish a simple criterion for estimating a priori the accuracy of the basis set in the calculation of optical spectra. We show that the computational cost of this method scales quadratically with the system size.

  3. Density functional theory study of nitrogen atoms and molecules interacting with Fe(1 1 1) surfaces

    Science.gov (United States)

    Nosir, M. A.; Martin-Gondre, L.; Bocan, G. A.; Díez Muiño, R.

    2016-09-01

    We present Density functional theory (DFT) calculations for the investigation of the structural relaxation of Fe(1 1 1), as well as for the study of the interaction of nitrogen atoms and molecules with this surface. We perform spin polarized DFT calculations using VASP (Vienna Ab-initio Simulation Package) code. We use the supercell approach and up to 19 slab layers for the relaxation of the Fe(1 1 1) surface. We find a contraction of the first two interlayer distances with a relative value of Δ12 = - 7.8 % and Δ23 = - 21.7 % with respect to the bulk reference. The third interlayer distance is however expanded with a relative change of Δ34 = 9.7 % . Early experimental studies of the surface relaxation using Low Energy Electron Diffraction (LEED) and Medium Energy Ion Scattering (MEIS) showed contradictory results, even on the relaxation general trend. Our current theoretical results support the LEED conclusions and are consistent qualitatively with other recent theoretical calculations. In addition, we study the interaction energy of nitrogen atoms and molecules on the Fe(1 1 1) surface. The nitrogen atoms are adsorbed in the hollow site of the unit cell, with an adsorption energy consistent with the one found in previous studies. In addition, we find the three molecularly adsorbed states that are observed experimentally. Two of them correspond to the adsorbed molecule oriented normal to the surface and a third one corresponds to the molecule adsorbed parallel to the surface. We conclude that our results are accurate enough to be used to build a full six-dimensional potential energy surface for the N2 system.

  4. 14 CFR 93.123 - High density traffic airports.

    Science.gov (United States)

    2010-01-01

    ... 14 Aeronautics and Space 2 2010-01-01 2010-01-01 false High density traffic airports. 93.123... (CONTINUED) AIR TRAFFIC AND GENERAL OPERATING RULES SPECIAL AIR TRAFFIC RULES High Density Traffic Airports § 93.123 High density traffic airports. (a) Each of the following airports is designated as a...

  5. Partial ionization in dense plasmas: Comparisons among average-atom density functional models

    Science.gov (United States)

    Murillo, Michael S.; Weisheit, Jon; Hansen, Stephanie B.; Dharma-wardana, M. W. C.

    2013-06-01

    Nuclei interacting with electrons in dense plasmas acquire electronic bound states, modify continuum states, generate resonances and hopping electron states, and generate short-range ionic order. The mean ionization state (MIS), i.e, the mean charge Z of an average ion in such plasmas, is a valuable concept: Pseudopotentials, pair-distribution functions, equations of state, transport properties, energy-relaxation rates, opacity, radiative processes, etc., can all be formulated using the MIS of the plasma more concisely than with an all-electron description. However, the MIS does not have a unique definition and is used and defined differently in different statistical models of plasmas. Here, using the MIS formulations of several average-atom models based on density functional theory, we compare numerical results for Be, Al, and Cu plasmas for conditions inclusive of incomplete atomic ionization and partial electron degeneracy. By contrasting modern orbital-based models with orbital-free Thomas-Fermi models, we quantify the effects of shell structure, continuum resonances, the role of exchange and correlation, and the effects of different choices of the fundamental cell and boundary conditions. Finally, the role of the MIS in plasma applications is illustrated in the context of x-ray Thomson scattering in warm dense matter.

  6. Partial ionization in dense plasmas: comparisons among average-atom density functional models.

    Science.gov (United States)

    Murillo, Michael S; Weisheit, Jon; Hansen, Stephanie B; Dharma-wardana, M W C

    2013-06-01

    Nuclei interacting with electrons in dense plasmas acquire electronic bound states, modify continuum states, generate resonances and hopping electron states, and generate short-range ionic order. The mean ionization state (MIS), i.e, the mean charge Z of an average ion in such plasmas, is a valuable concept: Pseudopotentials, pair-distribution functions, equations of state, transport properties, energy-relaxation rates, opacity, radiative processes, etc., can all be formulated using the MIS of the plasma more concisely than with an all-electron description. However, the MIS does not have a unique definition and is used and defined differently in different statistical models of plasmas. Here, using the MIS formulations of several average-atom models based on density functional theory, we compare numerical results for Be, Al, and Cu plasmas for conditions inclusive of incomplete atomic ionization and partial electron degeneracy. By contrasting modern orbital-based models with orbital-free Thomas-Fermi models, we quantify the effects of shell structure, continuum resonances, the role of exchange and correlation, and the effects of different choices of the fundamental cell and boundary conditions. Finally, the role of the MIS in plasma applications is illustrated in the context of x-ray Thomson scattering in warm dense matter.

  7. Density Functional Theory Study of Atomic Layer Deposition of Zinc Oxide on Graphene.

    Science.gov (United States)

    Ali, Amgad Ahmed; Hashim, Abdul Manaf

    2015-12-01

    The dissociation of zinc ions (Zn(2+)) from vapor-phase zinc acetylacetonate, Zn(C5H7O2)2, or Zn(acac)2 and its adsorption onto graphene oxide via atomic layer deposition (ALD) were studied using a quantum mechanics approach. Density functional theory (DFT) was used to obtain an approximate solution to the Schrödinger equation. The graphene oxide cluster model was used to represent the surface of the graphene film after pre-oxidation. In this study, the geometries of reactants, transition states, and products were optimized using the B3LYB/6-31G** level of theory or higher. Furthermore, the relative energies of the various intermediates and products in the gas-phase radical mechanism were calculated at the B3LYP/6-311++G** and MP2/6-311 + G(2df,2p) levels of theory. Additionally, a molecular orbital (MO) analysis was performed for the products of the decomposition of the Zn(acac)2 complex to investigate the dissociation of Zn(2+) and the subsequent adsorption of H atoms on the C5H7O2 cluster to form acetylacetonate enol. The reaction energies were calculated, and the reaction mechanism was accordingly proposed. A simulation of infrared (IR) properties was performed using the same approach to support the proposed mechanism via a complete explanation of bond forming and breaking during each reaction step.

  8. Leveling coatings for reducing the atomic oxygen defect density in protected graphite fiber epoxy composites

    Science.gov (United States)

    Jaworske, D. A.; Degroh, K. K.; Podojil, G.; Mccollum, T.; Anzic, J.

    1992-01-01

    Pinholes or other defect sites in a protective oxide coating provide pathways for atomic oxygen in low Earth orbit to reach underlying material. One concept for enhancing the lifetime of materials in low Earth orbits is to apply a leveling coating to the material prior to applying any reflective and protective coatings. Using a surface tension leveling coating concept, a low viscosity epoxy was applied to the surface of several composite coupons. A protective layer of 1000 A of SiO2 was deposited on top of the leveling coating, and the coupons were exposed to an atomic oxygen environment in a plasma asher. Pinhole populations per unit area were estimated by counting the number of undercut sites observed by scanning electron microscopy. Defect density values of 180,000 defects/sq cm were reduced to about 1000 defects/sq cm as a result of the applied leveling coating. These improvements occur at a mass penalty of about 2.5 mg/sq cm.

  9. Atomic physics with highly charged ions. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    Richard, P.

    1994-08-01

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

  10. Quantum cascade laser-based measurement of metal alkylamide density during atomic layer deposition.

    Science.gov (United States)

    Maslar, James E; Kimes, William A; Sperling, Brent A

    2012-03-01

    An in situ gas-phase diagnostic for the metal alkylamide compound tetrakis(ethylmethylamido) hafnium (TEMAH), Hf[N(C(2)H(5))(CH(3))](4), was demonstrated. This diagnostic is based on direct absorption measurement of TEMAH vapor using an external cavity quantum cascade laser emitting at 979 cm(-1), coinciding with the most intense TEMAH absorption in the mid-infrared spectral region, and employing 50 kHz amplitude modulation with synchronous detection. Measurements were performed in a single-pass configuration in a research-grade atomic layer deposition (ALD) chamber. To examine the detection limit of this technique for use as a TEMAH delivery monitor, this technique was demonstrated in the absence of any other deposition reactants or products, and to examine the selectivity of this technique in the presence of deposition products that potentially interfere with detection of TEMAH vapor, it was demonstrated during ALD of hafnium oxide using TEMAH and water. This technique successfully detected TEMAH at molecular densities present during simulated industrial ALD conditions. During hafnium oxide ALD using TEMAH and water, absorbance from gas-phase reaction products did not interfere with TEMAH measurements while absorption by reaction products deposited on the optical windows did interfere, although interfering absorption by deposited reaction products corresponded to only ≈4% of the total derived TEMAH density. With short measurement times and appropriate signal averaging, estimated TEMAH minimum detectable densities as low as ≈2 × 10(12) molecules/cm(3) could be obtained. While this technique was demonstrated specifically for TEMAH delivery and hafnium oxide ALD using TEMAH and water, it should be readily applicable to other metal alkylamide compounds and associated metal oxide and nitride deposition chemistries, assuming similar metal alkylamide molar absorptivity and molecular density in the measurement chamber.

  11. Experimental Investigation on a Highly Sensitive Atomic Magnetometer

    Institute of Scientific and Technical Information of China (English)

    LI Shu-Guang; XU Yun-Fei; WANG Zhao-Ying; LIU Yun-Xian; LIN Qiang

    2009-01-01

    A highly sensitive all-optical atomic magnetometer based on the magnetooptical effect which uses the advanced technique of single laser beam detection is reported and demonstrated experimentally.A sensitivityof 0.5 pT/Hz1/2 is obtained by analyzing the magnetic noise spectrum,which exceeds that of most traditional magnetometers.This kind of atomic magnetometer is very compact,has a low power consumption,and has a high theoretical sensitivity limit,which make it suitable for many applications.

  12. Developing Density of Laser-Cooled Neutral Atoms and Molecules in a Linear Magnetic Trap

    Science.gov (United States)

    Velasquez, Joe, III; Walstrom, Peter; di Rosa, Michael

    2013-05-01

    In this poster we show that neutral particle injection and accumulation using laser-induced spin flips may be used to form dense ensembles of ultracold magnetic particles, i.e., laser-cooled paramagnetic atoms and molecules. Particles are injected in a field-seeking state, are switched by optical pumping to a field-repelled state, and are stored in the minimum-B trap. The analogous process in high-energy charged-particle accumulator rings is charge-exchange injection using stripper foils. The trap is a linear array of sextupoles capped by solenoids. Particle-tracking calculations and design of our linear accumulator along with related experiments involving 7Li will be presented. We test these concepts first with atoms in preparation for later work with selected molecules. Finally, we present our preliminary results with CaH, our candidate molecule for laser cooling. This project is funded by the LDRD program of Los Alamos National Laboratory.

  13. Alternative Approaches to High Energy Density Fusion

    Science.gov (United States)

    Hammer, J.

    2016-10-01

    This paper explores selected approaches to High Energy Density (HED) fusion, beginning with discussion of ignition requirements at the National Ignition Facility (NIF). The needed improvements to achieve ignition are closely tied to the ability to concentrate energy in the implosion, manifested in the stagnation pressure, Pstag. The energy that must be assembled in the imploded state to ignite varies roughly as Pstag-2, so among other requirements, there is a premium on reaching higher Pstag to achieve ignition with the available laser energy. The U.S. inertial confinement fusion program (ICF) is pursuing higher Pstag on NIF through improvements to capsule stability and symmetry. One can argue that recent experiments place an approximate upper bound on the ultimate ignition energy requirement. Scaling the implosions consistently in spatial, temporal and energy scales shows that implosions of the demonstrated quality ignite robustly at 9-15 times the current energy of NIF. While lasers are unlikely to reach that bounding energy, it appears that pulsed-power sources could plausibly do so, giving a range of paths forward for ICF depending on success in improving energy concentration. In this paper, I show the scaling arguments then discuss topics from my own involvement in HED fusion. The recent Viewfactor experiments at NIF have shed light on both the observed capsule drive deficit and errors in the detailed modelling of hohlraums. The latter could be important factors in the inability to achieve the needed symmetry and energy concentration. The paper then recounts earlier work in Fast Ignition and the uses of pulsed-power for HED and fusion applications. It concludes with a description of a method for improving pulsed-power driven hohlraums that could potentially provide a factor of 10 in energy at NTF-like drive conditions and reach the energy bound for indirect drive ICF.

  14. Particle visualization in high-power impulse magnetron sputtering. II. Absolute density dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Britun, Nikolay, E-mail: nikolay.britun@umons.ac.be; Palmucci, Maria; Konstantinidis, Stephanos [Chimie des Interactions Plasma-Surface (ChIPS), CIRMAP, Université de Mons, 23 Place du Parc, B-7000 Mons (Belgium); Snyders, Rony [Chimie des Interactions Plasma-Surface (ChIPS), CIRMAP, Université de Mons, 23 Place du Parc, B-7000 Mons (Belgium); Materia Nova Research Center, Parc Initialis, B-7000 Mons (Belgium)

    2015-04-28

    Time-resolved characterization of an Ar-Ti high-power impulse magnetron sputtering discharge has been performed. The present, second, paper of the study is related to the discharge characterization in terms of the absolute density of species using resonant absorption spectroscopy. The results on the time-resolved density evolution of the neutral and singly-ionized Ti ground state atoms as well as the metastable Ti and Ar atoms during the discharge on- and off-time are presented. Among the others, the questions related to the inversion of population of the Ti energy sublevels, as well as to re-normalization of the two-dimensional density maps in terms of the absolute density of species, are stressed.

  15. Towards an exact orbital-free single-particle kinetic energy density for the inhomogeneous electron liquid in the Be atom

    CERN Document Server

    Krishtal, Alisa; Van Alsenoy, Christian

    2010-01-01

    Holas and March (Phys. Rev. A51, 2040 (1995)) wrote the gradient of the one-body potential V(r) in terms of low-order derivatives of the idempotent Dirac density matrix built from a single Slater determinant of Kohn-Sham orbitals. Here, this is first combined with the study of Dawson and March (J. Chem. Phys. 81, 5850 (1984)) to express the single-particle kinetic energy density of the Be atom ground-state in terms of both the electron density n(r) and potential V(r). While this is the more compact formulation, we then, by removing V(r), demonstrate that the ratio t(r)/n(r) depends, though non-locally, only on the single variable n'(r)/n(r), no high-order gradients entering for the spherical Be atom.

  16. High current density cathode for electrorefining in molten electrolyte

    Science.gov (United States)

    Li, Shelly X.

    2010-06-29

    A high current density cathode for electrorefining in a molten electrolyte for the continuous production and collection of loose dendritic or powdery deposits. The high current density cathode eliminates the requirement for mechanical scraping and electrochemical stripping of the deposits from the cathode in an anode/cathode module. The high current density cathode comprises a perforated electrical insulated material coating such that the current density is up to 3 A/cm.sup.2.

  17. Concept of effective atomic number and effective mass density in dual-energy X-ray computed tomography

    Energy Technology Data Exchange (ETDEWEB)

    Bonnin, Anne, E-mail: annebonnin@free.fr [ESRF, 6 Jules Horowitz, F-38073 Grenoble Cedex (France); LVA, Vibrations and Acoustic Laboratory, INSA-Lyon, Université de Lyon, F-69621 Villeurbanne Cedex (France); Duvauchelle, Philippe, E-mail: philippe.duvauchelle@insa-lyon.fr [LVA, Vibrations and Acoustic Laboratory, INSA-Lyon, Université de Lyon, F-69621 Villeurbanne Cedex (France); Kaftandjian, Valérie [LVA, Vibrations and Acoustic Laboratory, INSA-Lyon, Université de Lyon, F-69621 Villeurbanne Cedex (France); Ponard, Pascal [Thales Electron Devices SAS, 2 Rue Marcel Dassault, BP23 78141 Vélizy, Villacoublay Cedex (France)

    2014-01-01

    This paper focuses on dual-energy X-ray computed tomography and especially the decomposition of the measured attenuation coefficient in a mass density and atomic number basis. In particular, the concept of effective atomic number is discussed. Although the atomic number is well defined for chemical elements, the definition of an effective atomic number for any compound is not an easy task. After reviewing different definitions available in literature, a definition related to the method of measurement and X-ray energy, is suggested. A new concept of effective mass density is then introduced in order to characterize material from dual-energy computed tomography. Finally, this new concept and definition are applied on a simulated case, focusing on explosives identification in luggage.

  18. Electronic transitions in highly charged ion-atom collisions

    Science.gov (United States)

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

    1989-09-01

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

  19. High Density Lipoprotein Metabolism in Man

    Science.gov (United States)

    Blum, Conrad B.; Levy, Robert I.; Eisenberg, Shlomo; Hall, Marshall; Goebel, Robert H.; Berman, Mones

    1977-01-01

    The turnover of 125I-high density lipoprotein (HDL) was examined in a total of 14 studies in eight normal volunteers in an attempt to determine the metabolic relationship between apolipoproteins A-I (apoA-I) and A-II (apoA-II) of HDL and to define further some of the determinants of HDL metabolism. All subjects were first studied under conditions of an isocaloric balanced diet (40% fat, 40% carbohydrate). Four were then studied with an 80% carbohydrate diet, and two were studied while receiving nicotinic acid (1 g three times daily) and ingesting the same isocaloric balanced diet. The decay of autologous 125I-HDL and the appearance of urinary radioactivity were followed for at least 2 wk in each study. ApoA-I and apoA-II were isolated by Sephadex G-200 chromatography from serial plasma samples in each study. The specific activities of these peptides were then measured directly. It was found that the decay of specific activity of apoA-I and apoA-II were parallel to one another in all studies. The mean half-life of the terminal portion of decay was 5.8 days during the studies with a balanced diet. Mathematical modeling of the decay of plasma radioactivity and appearance of urinary radioactivity was most consistent with a two-compartment model. One compartment is within the plasma and exchanges with a nonplasma component. Catabolism occurs from both of these compartments. With a balanced isocaloric diet, the mean synthetic rate for HDL protein was 8.51 mg/kg per day. HDL synthesis was not altered by the high carbohydrate diet and was only slightly decreased by nicotinic acid treatment. These perturbations had effects on HDL catabolic pathways that were reciprocal in many respects. With an 80% carbohydrate diet, the rate of catabolism from the plasma compartment rose by a mean of 39.1%; with nicotinic acid treatment, it fell by 42.2%. Changes in the rate of catabolism from the second compartment were generally opposite those in the rate of catabolism from the plasma

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

    Science.gov (United States)

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

    2009-07-21

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

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

    Directory of Open Access Journals (Sweden)

    Yingfeng Li

    2013-05-01

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

  2. Development of high energy density electrical double layer capacitors

    Science.gov (United States)

    Devarajan, Thamarai selvi

    Electrochemical Double Layer capacitors (EDLCs) have shown themselves as a viable energy storage alternative. EDLCs have high power density, faster charge/discharge, wide operating temperature and long cycle life compared to batteries since it stores charge by physical separation. Despites all their advantages, their low energy density stand as a bottleneck for capacitors. This research aims to increase the energy density of EDLC without compromising the power density. Energy is proportional to the square of cell voltage. Cell voltage is mainly dependent on electrolyte breakdown. Electrolytes also provide ions for charge separation and conduction. Therefore various electrolytes (Solutes and Solvents) which can give high concentration, solubility and decomposition potential were characterized in the first part of the research. In that study, a novel ionic liquid OPBF4 had higher capacitance and comparable voltage window compared to commercial TEABF4 in Acetonitrile. However, the increased polarity of the fixed ring O-atom and the ion-ion interaction in OPBF4 was responsible for lowering its conductivity. Oxygenated ionic compounds with alkyl groups had lower stability due to beta elimination between two electron withdrawing atoms. Volume based thermodynamics and quantum chemical calculations were used to calculate ion size, HOMO/LUMO energies, and free energy changes and establish relationship with capacitance, redox potential and melting points respectively. In addition free energy of fusion was used to predict the melting point. Ion size had correlation with capacitance due to compact double layer formation. Free energy changes did not explain the differences in melting point and predicted dielectric constant was inconsistent with the polarity. This is presumably due to using Van der Waals volume instead of crystal structure volume and insufficient incorporation of polarization term. The HOMO/LUMO energies gave direct relation between oxidation and reduction

  3. Compton spectra of atoms at high x-ray intensity

    Science.gov (United States)

    Son, Sang-Kil; Geffert, Otfried; Santra, Robin

    2017-03-01

    Compton scattering is the nonresonant inelastic scattering of an x-ray photon by an electron and has been used to probe the electron momentum distribution in gas-phase and condensed-matter samples. In the low x-ray intensity regime, Compton scattering from atoms dominantly comes from bound electrons in neutral atoms, neglecting contributions from bound electrons in ions and free (ionized) electrons. In contrast, in the high x-ray intensity regime, the sample experiences severe ionization via x-ray multiphoton multiple ionization dynamics. Thus, it becomes necessary to take into account all the contributions to the Compton scattering signal when atoms are exposed to high-intensity x-ray pulses provided by x-ray free-electron lasers (XFELs). In this paper, we investigate the Compton spectra of atoms at high x-ray intensity, using an extension of the integrated x-ray atomic physics toolkit, xatom. As the x-ray fluence increases, there is a significant contribution from ionized electrons to the Compton spectra, which gives rise to strong deviations from the Compton spectra of neutral atoms. The present study provides not only understanding of the fundamental XFEL-matter interaction but also crucial information for single-particle imaging experiments, where Compton scattering is no longer negligible. , which features invited work from the best early-career researchers working within the scope of J. Phys. B. This project is part of the Journal of Physics series’ 50th anniversary celebrations in 2017. Sang-Kil Son was selected by the Editorial Board of J. Phys. B as an Emerging Leader.

  4. High-Order Dispersion Coefficients for Alkali-metal Atoms

    Institute of Scientific and Technical Information of China (English)

    KANG Shuai; DING Chi-Kun; CHEN Chang-Yong; WU Xue-Qing

    2013-01-01

    High-order dispersion coefficients C9,C11,C12,and C13 for the ground-state alkali-metals were calculated by combining the l-dependent model potential of alkali-metal atoms and linear variation method based on B-spline basis functions.The results were compared.

  5. [Burner head with high sensitivity in atomic absorption spectroscopy].

    Science.gov (United States)

    Feng, X; Yang, Y

    1998-12-01

    This paper presents a burner head with gas-sample separate entrance and double access, which is used for atomic absorption spectroscopy. According to comparison and detection, the device can improve sensitivity by a factor of 1 to 5. In the meantime it has properties of high stability and resistance to interference.

  6. Steady state of a low-density ensemble of atoms in a monochromatic field taking into account recoil effects

    Science.gov (United States)

    Prudnikov, O. N.; Il'enkov, R. Ya.; Taichenachev, A. V.; Tumaikin, A. M.; Yudin, V. I.

    2011-06-01

    A method has been developed for obtaining the steady-state solution of a quantum kinetic equation for the atomic density matrix in an arbitrarily polarized monochromatic field with the complete inclusion of recoil effects and degeneracy of atomic levels in the projection of the angular momentum. This method makes it possible to obtain the most general solution beyond the previously accepted approximations (semiclassical approximation, secular approximation, etc.). In particular, it has been shown that the laser cooling temperature is a function of not only the depth of the optical potential (as was previously thought), but also the mass of an atom.

  7. Variable kernel density estimation in high-dimensional feature spaces

    CSIR Research Space (South Africa)

    Van der Walt, Christiaan M

    2017-02-01

    Full Text Available Estimating the joint probability density function of a dataset is a central task in many machine learning applications. In this work we address the fundamental problem of kernel bandwidth estimation for variable kernel density estimation in high...

  8. Observable to explore high density behaviour of symmetry energy

    CERN Document Server

    Sood, Aman D

    2011-01-01

    We aim to see the sensitivity of collective transverse in-plane flow to symmetry energy at low as well as high densities and also to see the effect of different density dependencies of symmetry energy on the same.

  9. Synchrotron radiation absorber for high density loads

    Science.gov (United States)

    Anashin, V. V.; Kuzminych, V. S.; Trakhtenberg, E. M.; Zholents, A. A.

    1991-10-01

    A design of a special synchrotron radiation absorber for the storage ring VEPP-4M is presented. The density of the synchrotron radiation power on the absorber surface is up to 500 W/mm 2. The absorber is made from a beryllium plate, brazed inside to the copper vacuum chamber, which is intensively water-cooled from outside.

  10. High star formation rates in turbulent atomic-dominated gas in the interacting galaxies IC 2163 and NGC 2207

    CERN Document Server

    Elmegreen, Bruce G; Bournaud, Frederic; Elmegreen, Debra Meloy; Struck, Curtis; Brinks, Elias; Juneau, Stephanie

    2016-01-01

    CO observations of the interacting galaxies IC 2163 and NGC 2207 are combined with HI, Halpha and 24 microns to study the star formation rate (SFR) surface density as a function of the gas surface density. More than half of the high SFR regions are HI dominated. When compared to other galaxies, these HI-dominated regions have excess SFRs relative to their molecular gas surface densities but normal SFRs relative to their total gas surface densities. The HI-dominated regions are mostly located in the outer part of NGC 2207, where the HI velocity dispersion is high, 40 - 50 km/s. We suggest that the star-forming clouds in these regions have envelopes at lower densities than normal, making them predominantly atomic, and cores at higher densities than normal because of the high turbulent Mach numbers. This is consistent with theoretical predictions of a flattening in the density probability distribution function for compressive, high Mach number turbulence.

  11. Catalytically highly active top gold atom on palladium nanocluster.

    Science.gov (United States)

    Zhang, Haijun; Watanabe, Tatsuya; Okumura, Mitsutaka; Haruta, Masatake; Toshima, Naoki

    2011-10-23

    Catalysis using gold is emerging as an important field of research in connection with 'green' chemistry. Several hypotheses have been presented to explain the markedly high activities of Au catalysts. So far, the origin of the catalytic activities of supported Au catalysts can be assigned to the perimeter interfaces between Au nanoclusters and the support. However, the genesis of the catalytic activities of colloidal Au-based bimetallic nanoclusters is unclear. Moreover, it is still a challenge to synthesize Au-based colloidal catalysts with high activity. Here we now present the 'crown-jewel' concept (Supplementary Fig. S1) for preparation of catalytically highly Au-based colloidal catalysts. Au-Pd colloidal catalysts containing an abundance of top (vertex or corner) Au atoms were synthesized according to the strategy on a large scale. Our results indicate that the genesis of the high activity of the catalysts could be ascribed to the presence of negatively charged top Au atoms.

  12. High density and high temperature plasmas in Large Helical Device

    Science.gov (United States)

    Komori, Akio

    2010-11-01

    Recently a new confinement regime called Super Dense Core (SDC) mode was discovered in Large Helical Device (LHD). An extremely high density core region with more than ~ 1 × 1021 m-3 is obtained with the formation of an Internal Diffusion Barrier (IDB). The density gradient at the IDB is very high and the particle confinement in the core region is ~ 0.2 s. It is expected, for the future reactor, that the IDB-SDC mode has a possibility to achieve the self-ignition condition with lower temperature than expected before. Conventional approaches to increase the temperature have also been tried in LHD. For the ion heating, the perpendicular neutral beam injection effectively increased the ion temperature up to 5.6 keV with the formation of the internal transport barrier (ITB). In the electron heating experiments with 77 GHz gyrotrons, the highest electron temperature more than 15 keV was achieved, where plasmas are in the neoclassical regime.

  13. High density and high temperature plasmas in Large Helical Device

    Energy Technology Data Exchange (ETDEWEB)

    Komori, Akio, E-mail: komori@LHD.nifs.ac.jp [National Institute for Fusion Science, 322-6 Oroshi, Toki, Gifu 509-5292 (Japan)

    2010-11-01

    Recently a new confinement regime called Super Dense Core (SDC) mode was discovered in Large Helical Device (LHD). An extremely high density core region with more than {approx} 1 x 10{sup 21} m{sup -3} is obtained with the formation of an Internal Diffusion Barrier (IDB). The density gradient at the IDB is very high and the particle confinement in the core region is {approx} 0.2 s. It is expected, for the future reactor, that the IDB-SDC mode has a possibility to achieve the self-ignition condition with lower temperature than expected before. Conventional approaches to increase the temperature have also been tried in LHD. For the ion heating, the perpendicular neutral beam injection effectively increased the ion temperature up to 5.6 keV with the formation of the internal transport barrier (ITB). In the electron heating experiments with 77 GHz gyrotrons, the highest electron temperature more than 15 keV was achieved, where plasmas are in the neoclassical regime.

  14. Highly Compressed Ion Beams for High Energy Density Science

    CERN Document Server

    Friedman, Alex; Briggs, Richard J; Callahan, Debra; Caporaso, George; Celata, C M; Davidson, Ronald C; Faltens, Andy; Grant-Logan, B; Grisham, Larry; Grote, D P; Henestroza, Enrique; Kaganovich, Igor D; Lee, Edward; Lee, Richard; Leitner, Matthaeus; Nelson, Scott D; Olson, Craig; Penn, Gregory; Reginato, Lou; Renk, Tim; Rose, David; Sessler, Andrew M; Staples, John W; Tabak, Max; Thoma, Carsten H; Waldron, William; Welch, Dale; Wurtele, Jonathan; Yu, Simon

    2005-01-01

    The Heavy Ion Fusion Virtual National Laboratory (HIF-VNL) is developing the intense ion beams needed to drive matter to the High Energy Density (HED) regimes required for Inertial Fusion Energy (IFE) and other applications. An interim goal is a facility for Warm Dense Matter (WDM) studies, wherein a target is heated volumetrically without being shocked, so that well-defined states of matter at 1 to 10 eV are generated within a diagnosable region. In the approach we are pursuing, low to medium mass ions with energies just above the Bragg peak are directed onto thin target "foils," which may in fact be foams or "steel wool" with mean densities 1% to 100% of solid. This approach complements that being pursued at GSI, wherein high-energy ion beams deposit a small fraction of their energy in a cylindrical target. We present the requirements for warm dense matter experiments, and describe suitable accelerator concepts, including novel broadband traveling wave pulse-line, drift-tube linac, RF, and single-gap approa...

  15. A compact, high performance atomic magnetometer for biomedical applications.

    Science.gov (United States)

    Shah, Vishal K; Wakai, Ronald T

    2013-11-21

    We present a highly sensitive room-temperature atomic magnetometer (AM), designed for use in biomedical applications. The magnetometer sensor head is only 2 × 2 × 5 cm3 and is constructed using readily available, low-cost optical components. The magnetic field resolution of the AM is magnetometers. We present side-by-side comparisons between our AM and a SQUID magnetometer, and show that equally high quality magnetoencephalography and magnetocardiography recordings can be obtained using our AM.

  16. Development of high temperature superconductors having high critical current density

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Gye Wong; Kim, C. J.; Lee, H.G.; Kwon, S. C.; Lee, H. J.; Kim, K. B.; Park, J. Y.; Jung, C. H

    2000-08-01

    Fabrication of high T{sub c} superconductors and its applications for electric power device were carried out for developing superconductor application technologies. High quality YBCO superconductors was fabricated by melt texture growth, top-seeded melt growth process and multi-seeded melt growth process and the properties was compared. The critical current density of the melt processed YBCO superconductors was about few 10,000 A/cm{sup 2} and the levitation force was 50 N. The processing time needed for the growth of the 123 single grain was greatly reduced by applying multi-seeding without no significant degradation of the levitation force. The multi-seeded melt growth process was confirmed as a time-saving and cost-effective method for the fabrication of bulk superconductors with controlled crystallographic orientation.

  17. Spectroscopy and atomic physics of highly ionized Cr, Fe, and Ni for tokamak plasmas

    Science.gov (United States)

    Feldman, U.; Doschek, G. A.; Cheng, C.-C.; Bhatia, A. K.

    1980-01-01

    The paper considers the spectroscopy and atomic physics for some highly ionized Cr, Fe, and Ni ions produced in tokamak plasmas. Forbidden and intersystem wavelengths for Cr and Ni ions are extrapolated and interpolated using the known wavelengths for Fe lines identified in solar-flare plasmas. Tables of transition probabilities for the B I, C I, N I, O I, and F I isoelectronic sequences are presented, and collision strengths and transition probabilities for Cr, Fe, and Ni ions of the Be I sequence are given. Similarities of tokamak and solar spectra are discussed, and it is shown how the atomic data presented may be used to determine ion abundances and electron densities in low-density plasmas.

  18. Foundations of high-energy-density physics physical processes of matter at extreme conditions

    CERN Document Server

    Larsen, Jon

    2017-01-01

    High-energy-density physics explores the dynamics of matter at extreme conditions. This encompasses temperatures and densities far greater than we experience on Earth. It applies to normal stars, exploding stars, active galaxies, and planetary interiors. High-energy-density matter is found on Earth in the explosion of nuclear weapons and in laboratories with high-powered lasers or pulsed-power machines. The physics explored in this book is the basis for large-scale simulation codes needed to interpret experimental results whether from astrophysical observations or laboratory-scale experiments. The key elements of high-energy-density physics covered are gas dynamics, ionization, thermal energy transport, and radiation transfer, intense electromagnetic waves, and their dynamical coupling. Implicit in this is a fundamental understanding of hydrodynamics, plasma physics, atomic physics, quantum mechanics, and electromagnetic theory. Beginning with a summary of the topics and exploring the major ones in depth, thi...

  19. High Fidelity Simulation of Primary Atomization in Diesel Engine Sprays

    Science.gov (United States)

    Ivey, Christopher; Bravo, Luis; Kim, Dokyun

    2014-11-01

    A high-fidelity numerical simulation of jet breakup and spray formation from a complex diesel fuel injector at ambient conditions has been performed. A full understanding of the primary atomization process in fuel injection of diesel has not been achieved for several reasons including the difficulties accessing the optically dense region. Due to the recent advances in numerical methods and computing resources, high fidelity simulations of atomizing flows are becoming available to provide new insights of the process. In the present study, an unstructured un-split Volume-of-Fluid (VoF) method coupled to a stochastic Lagrangian spray model is employed to simulate the atomization process. A common rail fuel injector is simulated by using a nozzle geometry available through the Engine Combustion Network. The working conditions correspond to a single orifice (90 μm) JP-8 fueled injector operating at an injection pressure of 90 bar, ambient condition at 29 bar, 300 K filled with 100% nitrogen with Rel = 16,071, Wel = 75,334 setting the spray in the full atomization mode. The experimental dataset from Army Research Lab is used for validation in terms of spray global parameters and local droplet distributions. The quantitative comparison will be presented and discussed. Supported by Oak Ridge Associated Universities and the Army Research Laboratory.

  20. High sensitive detection of high-order partial wave scattering in photoassociation of ultralcold atoms

    Institute of Scientific and Technical Information of China (English)

    Li Yu-Qing; Ma Jie; Wu Ji-Zhou; Zhang Yi-Chi; Zhao Yan-Ting; Wang Li-Rong; Xiao Lian-Tuan; Jia Suo-Tang

    2012-01-01

    We report on the observation of enhanced high-order partial wave scattering from atom-atom interaction via changing the temperature of a magneto-optical trap in the process of photoassociation. The high-order scattering partial wave is directly manifested through the large signal amplitude of the rovibrational resonance levels of trap-loss spectroscopy from photoassociation.

  1. Sputtered thin films for high density tape recording

    NARCIS (Netherlands)

    Nguyen, L.T.

    This thesis describes the investigation of sputtered thin film media for high density tape recording. As discussed in Chapter 1, to meet the tremendous demand of data storage, the density of recording tape has to be increased continuously. For further increasing the bit density the key factors are:

  2. Sputtered thin films for high density tape recording

    NARCIS (Netherlands)

    Nguyen, L.T.

    2004-01-01

    This thesis describes the investigation of sputtered thin film media for high density tape recording. As discussed in Chapter 1, to meet the tremendous demand of data storage, the density of recording tape has to be increased continuously. For further increasing the bit density the key factors are:

  3. High Energy Density Science at the Linac Coherent Light Source

    Energy Technology Data Exchange (ETDEWEB)

    Lee, R W

    2007-10-19

    descriptions (Ch. V), and a more detailed plans for experiments (Ch. VI), highlighting the uniqueness the HEDS endstation will play in providing mission-relevant HED data and in the development of the field. One of the more exciting aspects of NNSA-relevant experiments on LCLS is that, given the extraordinary investment and consequent advances in accurate atomic-scale simulations of matter (to a large extent via the Accelerated Scientific Computing program sponsored by NNSA), the facility will provide a platform that, for the first time, will permit experiments in the regimes of interest at the time and spatial scales of the simulations. In Chapter III, the report places the potential of LCLS with an HED science endstation in the context of science required by NNSA, as well as explicating the relationship of NNSA and HED science in general. Chapter IV discusses 4th-generation light sources, like LCLS, in the context of other laboratory technologies presently utilized by NNSA. The report concludes, noting that an HED endstation on LCLS can provide access to data in regimes that are relevant to NNSA needs but no mechanism exists for providing such data. The endstation will also serve to build a broad-based community in the 'X-Games' of physics. The science generated by the facility will be a collaboration of NNSA-based laboratory scientists and university-based researchers. The LCLS endstation fulfills the need for an intermediate-scale facility capable of delivering fundamental advances and mission-relevant research in high energy density science.

  4. Mechanical properties of graphene cantilever from atomic force microscopy and density functional theory.

    Science.gov (United States)

    Rasuli, R; Iraji Zad, A; Ahadian, M M

    2010-05-07

    We have studied the mechanical properties of a few-layer graphene cantilever (FLGC) using atomic force microscopy (AFM). The mechanical properties of the suspended FLGC over an open hole have been derived from the AFM data. Force displacement curves using the Derjaguin-Müller-Toporov (DMT) and the massless cantilever beam models yield a Young modulus of E(c) approximately 37, E(a) approximately 0.7 TPa and a Hamakar constant of approximately 3 x 10( - 18) J. The threshold force to shear the FLGC was determined from a breaking force and modeling. In addition, we studied a graphene nanoribbon (GNR), which is a system similar to the FLGC; using density functional theory (DFT). The in-plane Young's modulus for the GNRs were calculated from the DFT outcomes approximately 0.82 TPa and the results were compared with the experiment. We found that the Young's modulus and the threshold shearing force are dependent on the direction of applied force and the values are different for zigzag edge and armchair edge GNRs.

  5. Density functional theory predictions of the composition of atomic layer deposition-grown ternary oxides.

    Science.gov (United States)

    Murray, Ciaran; Elliott, Simon D

    2013-05-01

    The surface reactivity of various metal precursors with different alkoxide, amide, and alkyl ligands during the atomic layer deposition (ALD) of ternary oxides was determined using simplified theoretical models. Quantum chemical estimations of the Brønsted reactivity of a metal complex precursor at a hydroxylated surface are made using a gas-phase hydrolysis model. The geometry optimized structures and energies for a large suite of 17 metal precursors (including cations of Mg, Ca, Sr, Sc, Y, La, Ti, Zr, Cr, Mn, Fe, Co, Ni, Cu, Zn, Al, and Ga) with five different anionic ligands (conjugate bases of tert-butanol, tetramethyl heptanedione, dimethyl amine, isopropyl amidine, and methane) and the corresponding hydrolyzed complexes are calculated using density functional theory (DFT) methods. The theoretically computed energies are used to determine the energetics of the model reactions. These DFT models of hydrolysis are used to successfully explain the reactivity and resulting stoichiometry in terms of metal cation ratios seen experimentally for a variety of ALD-grown ternary oxide systems.

  6. Predicting Ligand Binding Sites on Protein Surfaces by 3-Dimensional Probability Density Distributions of Interacting Atoms

    Science.gov (United States)

    Jian, Jhih-Wei; Elumalai, Pavadai; Pitti, Thejkiran; Wu, Chih Yuan; Tsai, Keng-Chang; Chang, Jeng-Yih; Peng, Hung-Pin; Yang, An-Suei

    2016-01-01

    Predicting ligand binding sites (LBSs) on protein structures, which are obtained either from experimental or computational methods, is a useful first step in functional annotation or structure-based drug design for the protein structures. In this work, the structure-based machine learning algorithm ISMBLab-LIG was developed to predict LBSs on protein surfaces with input attributes derived from the three-dimensional probability density maps of interacting atoms, which were reconstructed on the query protein surfaces and were relatively insensitive to local conformational variations of the tentative ligand binding sites. The prediction accuracy of the ISMBLab-LIG predictors is comparable to that of the best LBS predictors benchmarked on several well-established testing datasets. More importantly, the ISMBLab-LIG algorithm has substantial tolerance to the prediction uncertainties of computationally derived protein structure models. As such, the method is particularly useful for predicting LBSs not only on experimental protein structures without known LBS templates in the database but also on computationally predicted model protein structures with structural uncertainties in the tentative ligand binding sites. PMID:27513851

  7. Studies on effective atomic numbers and electron densities of nucleobases in DNA

    Science.gov (United States)

    Kumar, Ashok

    2016-10-01

    Various parameters of dosimetric importance such as effective atomic numbers (Zeff) and electron densities (Nel) of nucleobases in DNA have been calculated for the total and partial photon interaction processes in the wide energy range of 1 keV-100 GeV. The variations of Zeff and Nel with energy are shown graphically for all partial and total interaction processes and are found to be similar. Up to 10 keV, Zeff and Nel show a sharp increase for cytosine-guanine and thymine-adenine whereas for all the other nucleobases, it is almost constant. Then there is sharp decrease in Zeff and Nel with energy up to 100 keV for all the nucleobases. From 100 keV to 6 MeV, Zeff and Nel are almost independent of energy. From 6 MeV to 100 MeV, there is regular increase in Zeff and Nel with photon energy. Above 400 MeV, Zeff and Nel remain almost constant. The obtained results are due to the dominance of photoelectric absorption, Compton scattering and pair production in different energy regions as respectively stated above and their dependences on the chemical compositions of the interacting media.

  8. Incipient manifestation of the shell structure of atoms within the WDA model for the exchange and kinetic energy density functionals

    Science.gov (United States)

    Glossman, M. D.; Balbás, L. C.; Alonso, J. A.

    1995-07-01

    The radial electron density obtained for all the atoms of the main groups of the Periodic Table through the solution of the Euler equation associated with the nonlocal weighted density approximation (WDA) for the exchange and kinetic energy density functionals shows an incipient shell structure which is absent in other calculations using kinetic energy functionals based on the electronic density. The WDA radial density reveals two local maxima and the position of the first maximum correlates with the position of the maximum for the 1s orbital in the Hartree-Fock approximation. The cusp condition at the nucleus is fulfilled accurately. Also we study the density-based electron localization function (DELF) as a complementary procedure for the visualization of shells.

  9. Particle visualization in high-power impulse magnetron sputtering. I. 2D density mapping

    Energy Technology Data Exchange (ETDEWEB)

    Britun, Nikolay, E-mail: nikolay.britun@umons.ac.be; Palmucci, Maria; Konstantinidis, Stephanos [Chimie des Interactions Plasma-Surface (ChIPS), CIRMAP, Université de Mons, 23 Place du Parc, B-7000 Mons (Belgium); Snyders, Rony [Chimie des Interactions Plasma-Surface (ChIPS), CIRMAP, Université de Mons, 23 Place du Parc, B-7000 Mons (Belgium); Materia Nova Research Center, Parc Initialis, B-7000 Mons (Belgium)

    2015-04-28

    Time-resolved characterization of an Ar-Ti high-power impulse magnetron sputtering discharge has been performed. This paper deals with two-dimensional density mapping in the discharge volume obtained by laser-induced fluorescence imaging. The time-resolved density evolution of Ti neutrals, singly ionized Ti atoms (Ti{sup +}), and Ar metastable atoms (Ar{sup met}) in the area above the sputtered cathode is mapped for the first time in this type of discharges. The energetic characteristics of the discharge species are additionally studied by Doppler-shift laser-induced fluorescence imaging. The questions related to the propagation of both the neutral and ionized discharge particles, as well as to their spatial density distributions, are discussed.

  10. An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra.

    Science.gov (United States)

    Goings, Joshua J; Li, Xiaosong

    2016-06-21

    One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entire ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.

  11. Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

    CERN Document Server

    Miceli, Giacomo; Pasquarello, Alfredo

    2016-01-01

    We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, the electronic structure and the atomic forces are self-consistently determined within the same theoretical scheme based on a nonlocal density functional accounting for van der Waals interactions. The overall properties of liquid water achieved within the two frameworks are in excellent agreement with each other. Thus, our study supports that implementations with plane-wave or atomic-orbital basis sets yield equivalent results and can be used indiscriminately in study of liquid water or aqueous solutions.

  12. Absolute measurement of the effective atomic number and the electron density by using dual-energy CT images

    Science.gov (United States)

    Kim, Dae-Hong; Lee, Won-Hyung; Jeon, Sung-Soo; Kim, Hee-Joung

    2012-12-01

    Material decomposition using dual-energy and material-selective techniques was performed using computed-tomography (CT)-generated reconstructed images. Previous work using the dual-energy method focused on extracting the effective atomic number and the electron density of materials to confirm the dosimetric accuracy in radiation therapy. Dual-energy methods mostly depend on the device generating the X-rays, such as a synchrotron, and on dose verification for radiation treatment planning. Information obtained from CT imaging is important both in diagnosis and in planning radiation therapy. In a clinical setting, CT images are usually displayed as Houndsfield units (HU), which are extracted from the attenuation coefficient of a material. The attenuation coefficient is calculated using the effective atomic number and the electron density of a material; thus, information expressed in HU can be converted into the effective atomic number and the electron density by using the dual-energy equation. This study was performed using realistic Xray spectra to differentiate between the contrast media and plaque in vascular images. Our results suggest that the effective atomic number and electron density are useful in distinguishing between two adjacent materials with similar HUs.

  13. Nuclear isomers as ultra-high-energy-density materials

    Science.gov (United States)

    Poppe, C. H.; Weiss, M. S.; Anderson, J. D.

    1992-09-01

    A major energy advance could result if the enormous potential of nuclear energy storage could be tapped without the penalty of radioactive by-products. Recent research has uncovered a new method for nuclear energy storage with high energy density and no residual radioactivity. Nuclear isomers are metastable states of atomic nuclei which release their energy in a prompt burst of electromagnetic radiation; in many cases the product remaining after decay of isomer is stable and no activity is produced by the electromagnetic decay. Two kinds of nuclear isomers are known: spin isomers and shape isomers. The former lacks a release mechanism. Theory has predicted the existence of shape isomers in the mass range around mercury and gold where decay by fission is prohibited. Experiments on the existence of fissionless shape isomers have resulted in evidence for 27 different shape isomers in isotopes of mercury, lead, and thallium. Three potential candidates for release mechanisms have been identified to date: neutron catalysis (Hf- 178), laser-electron-nuclear coupling (Th-229), and Stark-shift-induced mixing (speculative). Ways of producing nonfissioning shape isomers are discussed.

  14. LIF Measurements on an Atomic Helium Beam in the Edge of a Fusion Plasma—possible derivation of the electron density

    Science.gov (United States)

    Krychowiak, M.; Mertens, Ph.; Schweer, B.; Brezinsek, S.; König, R.; Schmitz, O.; Brix, M.; Klinger, T.; Samm, U.

    2008-03-01

    Local values of the electron density and temperature in the edge of a fusion plasma can be derived with high space and time resolution by the use of line radiation of atomic helium beams. The accuracy of this method is mainly limited by the uncertainties in the collisional-radiative model which is needed in order to obtain both plasma parameters from the measured relative intensities of atomic helium lines. Combination of a helium beam with a pulsed high-power laser provides a possibility of ne measurement which does not require a detailed knowledge of the collisional-radiative model. The method relies on resonant laser pumping of some levels and analyzing their fluorescence after the end of the laser pulse. Such measurements were already performed in low temperature plasmas with some content of atomic helium [1,2,3]. In this paper, we discuss the applicability of this method in the fusion edge plasma in the density range of ˜1012-1013 cm-3 when exciting helium atoms with a laser at the wavelength of λ = 388.9 nm tuned to the triplet transition 23S⃗33P ° and observing the fluorescence light at the laser wavelength and at λ = 587.6 nm(33D⃗23P °). A first test measurement at the TEXTOR tokamak in Jülich performed by use of an excimer-pumped dye laser in connection with a thermal helium beam is shown and discussed.

  15. High power densities from high-temperature material interactions

    Energy Technology Data Exchange (ETDEWEB)

    Morris, J.F.

    1981-01-01

    Thermionic energy conversion (TEC) and metallic-fluid heat pipes (MFHPs) offer important and unique advantages in terrestrial and space energy processing. And they are well suited to serve together synergistically. TEC and MFHPs operate through working-fluid vaporization, condensation cycles that accept great thermal power densities at high temperatures. TEC and MFHPs have apparently simple, isolated performance mechanisms that are somewhat similar. And they also have obviously difficult, complected material problems that again are somewhat similar. Intensive investigation reveals that aspects of their operating cycles and material problems tend to merge: high-temperature material effects determine the level and lifetime of performance. Simplified equations verify the preceding statement for TEC and MFHPs. Material properties and interactions exert primary influences on operational effectiveness. And thermophysicochemical stabilities dictate operating temperatures which regulate the thermoemissive currents of TEC and the vaporization flow rates of MFHPs. Major high-temperature material problems of TEC and MFHPs have been solved. These solutions lead to productive, cost-effective applications of current TEC and MFHPs - and point to significant improvements with anticipated technological gains.

  16. Nitrogen Atom Transfer From High Valent Iron Nitrides

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Michael D. [New Mexico State Univ., Las Cruces, NM (United States); Smith, Jeremy M. [Indiana Univ., Bloomington, IN (United States)

    2015-10-14

    This report describes the synthesis and reactions of high valent iron nitrides. Organonitrogen compounds such as aziridines are useful species for organic synthesis, but there are few efficient methods for their synthesis. Using iron nitrides to catalytically access these species may allow for their synthesis in an energy-and atom-efficient manner. We have developed a new ligand framework to achieve these goals as well as providing a method for inducing previously unknown reactivity.

  17. Feasibility of filter atomization in high-resolution continuum source atomic absorption spectrometry

    Science.gov (United States)

    Heitmann, Uwe; Becker-Ross, Helmut; Katskov, Dmitri

    2006-03-01

    A prototype spectrometer for high-resolution continuum source atomic absorption spectrometry (HR-CS AAS), built at ISAS Berlin, Germany, was combined with a graphite filter atomizer (GFA), earlier developed at TUT, Pretoria, South Africa. The furnace and auto-sampler units from a commercial AA spectrometer, model AAS vario 6 (Analytik Jena AG, Jena, Germany), were employed in the instrument. Instead of conventional platform tube, the GFA was used to provide low measurement susceptibility to interferences and short determination cycle. The GFA was modified according to the design of the furnace unit and optimal physical parameters of its components (filter and collector) found. Afterwards, optimal GFA was replicated and tested to outline analytical performances of the HR-CS GFA AA spectrometer in view of prospects of multi-element analysis. In particular, reproducibility of performances, repeatability of analytical signals, lifetime, temperature limit and duration of the measurement cycle were examined, and elements available for determination justified. The results show that the peak area of the atomic absorption signal is reproduced in various GFA copies within ± 4% deviation range. The GFA can stand temperatures of 2800 °C with 6 s hold time for 55 temperature cycles, and 2700 °C (8 s) for about 200 cycles. Only the external tube is prone to destruction while the filter and collector do not show any sign of erosion caused by temperature or aggressive matrix. Analytical signals are affected insignificantly by tube aging. Repeatability of the peak area remains within 1.1-1.7% RSD over more than hundred determination cycles. Peak areas are proportional to the sample volume of injected organic and inorganic liquids up to at least 50 μL. The drying stage is combined with hot sampling and cut down to 15-20 s. The list of metals available for determination with full vapor release includes Al, Co, Cr, Ni, Pt as well as more volatile metals. Characteristic masses at

  18. High-Density Chemical Intercalation of Zero-Valent Copper into Bi 2 Se 3 Nanoribbons

    KAUST Repository

    Koski, Kristie J.

    2012-05-09

    A major goal of intercalation chemistry is to intercalate high densities of guest species without disrupting the host lattice. Many intercalant concentrations, however, are limited by the charge of the guest species. Here we have developed a general solution-based chemical method for intercalating extraordinarily high densities of zero-valent copper metal into layered Bi 2Se 3 nanoribbons. Up to 60 atom % copper (Cu 7.5Bi 2Se 3) can be intercalated with no disruption to the host lattice using a solution disproportionation redox reaction. © 2012 American Chemical Society.

  19. Highly spin-polarized deuterium atoms from the UV dissociation of Deuterium Iodide

    CERN Document Server

    Sofikitis, D; Koumarianou, G; Jiang, H; Bougas, L; Samartzis, P C; Andreev, A; Rakitzis, T P

    2016-01-01

    Hyperpolarisation of deuterium (D) and tritium (T) nuclear spins increases the D-T fusion reaction rate by ~50%, thus lowering the breakeven limit for the achievement of self-sustained fusion, and controls the emission direction of the reaction products for improved reactor efficiency. However, the important D-D polarization-dependent fusion reaction has not yet been measured, due to the low density of conventional polarized deuterium beams of ~10$^{12}$ cm$^{-3}$, limited by collisions on the ms-timescale of production. Here we demonstrate that hyperpolarised D atoms are produced by the 270 nm photodissociation of deuterium iodide (DI), yielding ~60% nuclear D polarization after ~1.6 ns, ~10$^6$ times faster than conventional methods, allowing collision-limited densities of ~10$^{18}$ cm$^{-3}$. Such ultrahigh densities of polarized D atoms open the way for the study of high-signal polarized D-D reactions. We discuss the possibility of the production of high-density pulsed polarized beams, and of polarized D...

  20. Atom probe tomography characterizations of high nickel, low copper surveillance RPV welds irradiated to high fluences

    Science.gov (United States)

    Miller, M. K.; Powers, K. A.; Nanstad, R. K.; Efsing, P.

    2013-06-01

    The Ringhals Units 3 and 4 reactors in Sweden are pressurized water reactors (PWRs) designed and supplied by Westinghouse Electric Company, with commercial operation in 1981 and 1983, respectively. The reactor pressure vessels (RPVs) for both reactors were fabricated with ring forgings of SA 508 class 2 steel. Surveillance blocks for both units were fabricated using the same weld wire heat, welding procedures, and base metals used for the RPVs. The primary interest in these weld metals is because they have very high nickel contents, with 1.58 and 1.66 wt.% for Unit 3 and Unit 4, respectively. The nickel content in Unit 4 is the highest reported nickel content for any Westinghouse PWR. Although both welds contain less than 0.10 wt.% copper, the weld metals have exhibited high irradiation-induced Charpy 41-J transition temperature shifts in surveillance testing. The Charpy impact 41-J shifts and corresponding fluences are 192 °C at 5.0 × 1023 n/m2 (>1 MeV) for Unit 3 and 162 °C at 6.0 × 1023 n/m2 (>1 MeV) for Unit 4. These relatively low-copper, high-nickel, radiation-sensitive welds relate to the issue of so-called late-blooming nickel-manganese-silicon phases. Atom probe tomography measurements have revealed ˜2 nm-diameter irradiation-induced precipitates containing manganese, nickel, and silicon, with phosphorus evident in some of the precipitates. However, only a relatively few number of copper atoms are contained within the precipitates. The larger increase in the transition temperature shift in the higher copper weld metal from the Ringhals R3 Unit is associated with copper-enriched regions within the manganese-nickel-silicon-enriched precipitates rather than changes in their size or number density.

  1. EM-fold: de novo atomic-detail protein structure determination from medium-resolution density maps.

    Science.gov (United States)

    Lindert, Steffen; Alexander, Nathan; Wötzel, Nils; Karakaş, Mert; Stewart, Phoebe L; Meiler, Jens

    2012-03-07

    Electron density maps of membrane proteins or large macromolecular complexes are frequently only determined at medium resolution between 4 Å and 10 Å, either by cryo-electron microscopy or X-ray crystallography. In these density maps, the general arrangement of secondary structure elements (SSEs) is revealed, whereas their directionality and connectivity remain elusive. We demonstrate that the topology of proteins with up to 250 amino acids can be determined from such density maps when combined with a computational protein folding protocol. Furthermore, we accurately reconstruct atomic detail in loop regions and amino acid side chains not visible in the experimental data. The EM-Fold algorithm assembles the SSEs de novo before atomic detail is added using Rosetta. In a benchmark of 27 proteins, the protocol consistently and reproducibly achieves models with root mean square deviation values <3 Å.

  2. Metastable argon atom density in complex argon/acetylene plasmas determined by means of optical absorption and emission spectroscopy

    Science.gov (United States)

    Sushkov, Vladimir; Herrendorf, Ann-Pierra; Hippler, Rainer

    2016-10-01

    Optical emission and absorption spectroscopy has been utilized to investigate the instability of acetylene-containing dusty plasmas induced by growing nano-particles. The density of Ar(1s5) metastable atoms was derived by two methods: tunable diode laser absorption spectroscopy and with the help of the branching ratio method of emitted spectral lines. Results of the two techniques agree well with each other. The density of Ar(1s3) metastable atoms was also measured by means of optical emission spectroscopy. The observed growth instability leads to pronounced temporal variations of the metastable and other excited state densities. An analysis of optical line ratios provides evidence for a depletion of free electrons during the growth cycle but no indication for electron temperature variations.

  3. Electron localizability indicators ELI and ELIA: the case of highly correlated wavefunctions for the argon atom.

    Science.gov (United States)

    Bezugly, Viktor; Wielgus, Pawel; Wagner, Frank R; Kohout, Miroslav; Grin, Yuri

    2008-06-01

    Electron localizability indicators based on the same-spin electron pair density and the opposite-spin electron pair density are studied for correlated wavefunctions of the argon atom. Different basis sets and reference spaces are used for the multireference configuration interaction method following the complete active space calculations aiming at the understanding of the effect of local electron correlation when approaching the exact wavefunction. The populations of the three atomic shells of Ar atom in real space are calculated for each case.

  4. Heat transfer in high density electronics packaging

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    In order to get an insight into the thermal characteristic and to evaluate the thermal reliability of the "System in Packaging"(SIP), a new solution of electronics packaging, a heat transfer model of SIP was developed to predict the heat dissipation capacity and to investigate the effect of different factors on the temperature distribution in the electronics. The affecting parameters under consideration include the thermophysical properties of the substrates, the coefficient of convection heat transfer, the thickness of the chip, and the density of power dissipation. ALGOR, a kind of finite element analysis software,was used to do the model simulation. Based on the sinulation and analysis of the heat conduction and convection resistance, criteria for the thermal design were established and possible measurement for enhancing power dissipation was provided, The results show that the heat transfer model provides a new and effective way to the thermal design and thermal analysis of SIP and to the mechanical analysis for the further investigation of SIP.

  5. Collision frequency of Lennard–Jones fluids at high densities by equilibrium molecular dynamics simulation

    Indian Academy of Sciences (India)

    G A Adebayo; B C Anusionwu; A N Njah; O J Adeniran; B Mathew; R S Sunmonu

    2010-09-01

    Detailed classical molecular dynamics simulation of transport coefficients and collision frequencies at high densities in rare gases are presented in this paper with a view to investigate the likely cause of discrepancy between theory and experiments. The results, when compared with experiments, showed an underestimation of the viscosity calculated through the Green–Kubo formalism, but the results are in agreement with some other calculations performed by other groups. The origin of the underestimation was considered in the present work. Analyses of the transport coefficients showed a very high collision frequency which suggested that an atom might spend much less time in the neighbourhood of the fields of force of another atom. The distribution of atoms in the systems adjusts itself to a nearly Maxwellian type that resulted in a locally and temporarily slowly varying temperature. We showed that during collision, the time spent by an atom in the fields of force of other atoms is so small compared with its relaxation time, leading to a possible reduction in local velocity autocorrelation between atoms.

  6. Characterizing high- n quasi-one-dimensional strontium Rydberg atoms

    Science.gov (United States)

    Hiller, Moritz; Yoshida, Shuhei; Burgdörfer, Joachim; Ye, Shuzhen; Zhang, Xinyue; Dunning, F. Barry

    2014-05-01

    The production of high- n, n ~ 300 , quasi-one-dimensional strontium Rydberg atoms by two-photon excitation of selected extreme Stark states in the presence of a weak dc field is examined using a crossed laser-atom beam geometry. The polarization of the product states is probed using three independent techniques which are analyzed with the aid of classical-trajectory Monte Carlo simulations that employ initial ensembles based on quantum calculations using a two-active-electron model. Comparisons between theory and experiment demonstrate that the product states have large dipole moments, ~ 1 . 0 - 1 . 2n2 a . u . and that they can be engineered using pulsed electric fields to create a wide variety of target states. Research supported by the NSF, the Robert A Welch Foundation, and the FWF (Austria).

  7. MAC Support for High Density Wireless Sensor Networks

    NARCIS (Netherlands)

    Taddia, C.; Meratnia, Nirvana; van Hoesel, L.F.W.; Mazzini, G.; Havinga, Paul J.M.

    Large scale and high density networks of tiny sensor nodes offer promising solutions for event detection and actuating applications. In this paper we address the effect of high density of wireless sensor network performance with a specific MAC protocol, the Lightweight Medium Access Control (LMAC).

  8. High resolution miniature dilatometer based on an atomic force microscope piezocantilever

    Energy Technology Data Exchange (ETDEWEB)

    Park, J.-H.; Graf, D.; Murphy, T. P.; Tozer, S. W. [National High Magnetic Field Laboratory, Florida State University, Tallahassee, Florida 32310 (United States); Schmiedeshoff, G. M. [Department of Physics, Occidental College, Los Angeles, California 90041 (United States)

    2009-11-15

    Thermal expansion, or dilation, is closely related to the specific heat, and provides useful information regarding material properties. The accurate measurement of dilation in confined spaces coupled with other limiting experimental environments such as low temperatures and rapidly changing high magnetic fields requires a new sensitive millimeter size dilatometer that has little or no temperature and field dependence. We have designed an ultracompact dilatometer using an atomic force microscope piezoresistive cantilever as the sensing element and demonstrated its versatility by studying the charge density waves in alpha uranium to high magnetic fields (up to 31 T). The performance of this piezoresistive dilatometer was comparable to that of a titanium capacitive dilatometer.

  9. High-density carbon ablator ignition path with low-density gas-filled rugby hohlraum

    Science.gov (United States)

    Amendt, Peter; Ho, Darwin D.; Jones, Ogden S.

    2015-04-01

    A recent low gas-fill density (0.6 mg/cc 4He) cylindrical hohlraum experiment on the National Ignition Facility has shown high laser-coupling efficiency (>96%), reduced phenomenological laser drive corrections, and improved high-density carbon capsule implosion symmetry [Jones et al., Bull. Am. Phys. Soc. 59(15), 66 (2014)]. In this Letter, an ignition design using a large rugby-shaped hohlraum [Amendt et al., Phys. Plasmas 21, 112703 (2014)] for high energetics efficiency and symmetry control with the same low gas-fill density (0.6 mg/cc 4He) is developed as a potentially robust platform for demonstrating thermonuclear burn. The companion high-density carbon capsule for this hohlraum design is driven by an adiabat-shaped [Betti et al., Phys. Plasmas 9, 2277 (2002)] 4-shock drive profile for robust high gain (>10) 1-D ignition performance and large margin to 2-D perturbation growth.

  10. High-density carbon ablator ignition path with low-density gas-filled rugby hohlraum

    Energy Technology Data Exchange (ETDEWEB)

    Amendt, Peter; Ho, Darwin D.; Jones, Ogden S. [Lawrence Livermore National Laboratory, Livermore, California 94551 (United States)

    2015-04-15

    A recent low gas-fill density (0.6 mg/cc {sup 4}He) cylindrical hohlraum experiment on the National Ignition Facility has shown high laser-coupling efficiency (>96%), reduced phenomenological laser drive corrections, and improved high-density carbon capsule implosion symmetry [Jones et al., Bull. Am. Phys. Soc. 59(15), 66 (2014)]. In this Letter, an ignition design using a large rugby-shaped hohlraum [Amendt et al., Phys. Plasmas 21, 112703 (2014)] for high energetics efficiency and symmetry control with the same low gas-fill density (0.6 mg/cc {sup 4}He) is developed as a potentially robust platform for demonstrating thermonuclear burn. The companion high-density carbon capsule for this hohlraum design is driven by an adiabat-shaped [Betti et al., Phys. Plasmas 9, 2277 (2002)] 4-shock drive profile for robust high gain (>10) 1-D ignition performance and large margin to 2-D perturbation growth.

  11. Atomistic kinetic Monte Carlo study of atomic layer deposition derived from density functional theory.

    Science.gov (United States)

    Shirazi, Mahdi; Elliott, Simon D

    2014-01-30

    To describe the atomic layer deposition (ALD) reactions of HfO2 from Hf(N(CH3)2)4 and H2O, a three-dimensional on-lattice kinetic Monte-Carlo model is developed. In this model, all atomistic reaction pathways in density functional theory (DFT) are implemented as reaction events on the lattice. This contains all steps, from the early stage of adsorption of each ALD precursor, kinetics of the surface protons, interaction between the remaining precursors (steric effect), influence of remaining fragments on adsorption sites (blocking), densification of each ALD precursor, migration of each ALD precursors, and cooperation between the remaining precursors to adsorb H2O (cooperative effect). The essential chemistry of the ALD reactions depends on the local environment at the surface. The coordination number and a neighbor list are used to implement the dependencies. The validity and necessity of the proposed reaction pathways are statistically established at the mesoscale. The formation of one monolayer of precursor fragments is shown at the end of the metal pulse. Adsorption and dissociation of the H2O precursor onto that layer is described, leading to the delivery of oxygen and protons to the surface during the H2O pulse. Through these processes, the remaining precursor fragments desorb from the surface, leaving the surface with bulk-like and OH-terminated HfO2, ready for the next cycle. The migration of the low coordinated remaining precursor fragments is also proposed. This process introduces a slow reordering motion (crawling) at the mesoscale, leading to the smooth and conformal thin film that is characteristic of ALD.

  12. A Compact, High Performance Atomic Magnetometer for Biomedical Applications

    CERN Document Server

    Shah, Vishal K

    2013-01-01

    We present a highly sensitive room-temperature atomic magnetometer (AM), designed for use in biomedical applications. The magnetometer sensor head is only 2x2x5 cm^3 and it is constructed using readily available, low-cost optical components. The magnetic field resolution of the AM is <10 fT/sqrt(Hz), which is comparable to cryogenically cooled superconducting quantum interference device (SQUID) magnetometers. We present side-by-side comparisons between our AM and a SQUID magnetometer, and show that equally high quality magnetoencephalography (MEG) and magnetocardiography (MCG) recordings can be obtained using our AM.

  13. Absolute ground-state nitrogen atom density in a N{sub 2}/CH{sub 4} late afterglow: TALIF experiments and modelling studies

    Energy Technology Data Exchange (ETDEWEB)

    Es-sebbar, Et; C-Gazeau, M; Benilan, Y; Jolly, A [LISA, Universites Paris-Est Creteil Val de Marne (UPEC) and Paris Denis Diderot, CNRS-UMR 7583, 61, avenue du General de Gaulle, 94010 Creteil Cedex (France); Pintassilgo, C D, E-mail: essebbar@lisa.univ-paris12.f [Instituto de Plasmas e Fusao Nuclear-Laboratorio Associado, Instituto Superior Tecnico, 1049-001 Lisboa (Portugal)

    2010-08-25

    Following a first study on a late afterglow in flowing pure nitrogen post discharge, we report new two-photon absorption laser-induced fluorescence (TALIF) measurements of the absolute ground-state atomic nitrogen density N({sup 4}S) and investigate the influence of methane introduced downstream from the discharge by varying the CH{sub 4} mixing ratio from 0% up to 50%. The N ({sup 4}S) maximum density is about 2.2 x 10{sup 15} cm{sup -3} in pure N{sub 2} for a residence time of 22 ms and does not change significantly for methane mixing ratio up to {approx}15%, while above, a drastic decrease is observed. The influence of the residence time has been studied. A kinetic model has been developed to determine the elementary processes responsible for the evolution of the N ({sup 4}S) density in N{sub 2}/CH{sub 4} late afterglow. This model shows the same decrease as the experimental results even though absolute density values are always larger by about a factor of 3. In the late afterglow three-body recombination dominates the loss of N ({sup 4}S) atoms whatever the CH{sub 4} mixing ratio. For high CH{sub 4} mixing ratio, the destruction process through collisions with CH{sub 3}, H{sub 2}CN and NH becomes important and is responsible for the observed decrease of the N ({sup 4}S) density.

  14. Fourier-Legendre expansion of the one-electron density-matrix of ground-state two-electron atoms

    OpenAIRE

    Ragot, Sebastien; Ruiz, Maria Belen

    2009-01-01

    The density-matrix rho(r, r') of a spherically symmetric system can be expanded as a Fourier-Legendre series of Legendre polynomials Pl(cos(theta) = r.r'/rr'). Application is here made to harmonically trapped electron pairs (i.e. Moshinsky's and Hooke's atoms), for which exact wavefunctions are known, and to the helium atom, using a near-exact wavefunction. In the present approach, generic closed form expressions are derived for the series coefficients of rho(r, r'). The series expansions are...

  15. Influence on electron energy loss spectroscopy of the niobium-substituted uranium atom: A density functional theory study

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    We present the electronic structure and electron energy loss spectroscopy (EELS) for uranium, niobium and U3Nb in which uranium is substituted by niobium. Comparing the electronic structures and optical properties for uranium, niobium and U3Nb, we found that when niobium atom replaces uranium atom in the center lattice, density of state (DOS) of U3Nb shifts downward to low energy. Niobium affects DOS forfand d electrons more than that for p and s electrons. U3Nb is similar to uranium for the electronic energy loss spectra.

  16. Application of a high density adsorbent in expanded bed adsorption ...

    African Journals Online (AJOL)

    PRECIOUS

    2010-01-11

    Jan 11, 2010 ... The high density of the adsorbent allowed the EBA to be operated at linear velocity as high as 657 cm/h ... through precipitation and even dialyzed before sample ... In EBA process, upward fluidized stationary phase with.

  17. Effects of electric fields and collisions on highly excited rubidium atoms

    Energy Technology Data Exchange (ETDEWEB)

    Hammer, N.I.; Compton, R.N. [Tennessee Univ., Dept. of Chemistry and Physics, Knoxville, TN (United States)

    2003-10-01

    The effects of static and pulsed electric fields on the multiphoton ionization (MPI) of rubidium atoms at both low (atomic beam) and high (heat pipe) densities are studied using tunable OPO lasers. Two-photon excitation of np states is induced by the external electric field at both low and high densities. In addition, np signal is also seen at very low electric fields in the heat pipe, providing evidence for collision mixing as well as field mixing. At low Rb densities strong resonance features are observed in the energy region between the zero field limit (IP) and the field ionization limit. In addition, collisional detachment and charge transfer between excited ns and nd Rb Rydberg states and nozzle-jet cooled polar molecules (acetonitrile and acetone) are studied under crossed-beam conditions. The formation of dipole bound anions for acetone is only seen under nozzle jet expansion conditions and the maximum in the Rydberg electron transfer (RET) rate versus n depends upon the expansion gas (n{sub max} increases in the order H{sub 2}, He, Ne, Ar, Xe). For acetone (low dipole moment and large n{sub max}), collisional detachment dominates the charge transfer, whereas for acetonitrile (high dipole moment and low n{sub max}), charge transfer is seen to dominate the creation of Rb{sup +}. (authors)

  18. Effects of electric fields and collisions on highly excited rubidium atoms

    Science.gov (United States)

    Hammer, N. I.; Compton, R. N.

    2003-10-01

    The effects of static and pulsed electric fields on the multiphoton ionization (MPI) of rubidium atoms at both low (atomic beam) and high (heat pipe) densities are studied using tunable OPO lasers. Two-photon excitation of np states is induced by the external electric field at both low and high densities. In addition, np signal is also seen at very low electric fields in the heat pipe, providing evidence for collision mixing as well as field mixing. At low Rb densities strong resonance features are observed in the energy region between the zero field limit (IP) and the field ionization limit. In addition, collisional detachment and charge transfer between excited ns and nd Rb Rydberg states and nozzle-jet cooled polar molecules (acetonitrile and acetone) are studied under crossed-beam conditions. The formation of dipole bound anions for acetone is only seen under nozzle jet expansion conditions and the maximum in the Rydberg electron transfer (RET) rate versus n depends upon the expansion gas (n_max increases in the order H{2}, He, Ne, Ar, Xe). For acetone (low dipole moment and large n_max), collisional detachment dominates the charge transfer, whereas for acetonitrile (high dipole moment and low n_max), charge transfer is seen to dominate the creation of Rb+.

  19. Atom probe field ion microscopy of high resistivity materials

    Energy Technology Data Exchange (ETDEWEB)

    Sibrandij, S.J.; Larson, D.J.; Miller, M.K.

    1998-02-01

    Over the last 30 years the atom probe has proved to be a powerful tool for studying nanometer-sized compositional fluctuations in a wide range of metallic alloys but has had only limited applications to semiconductors and ceramics. One of the primary reasons for this difference is the higher resistivity of semiconducting and ceramic specimens. Because of this high resistivity, the high voltage field evaporation pulse is attenuated before it reaches the apex of the specimen thereby making the pulse ineffective for field evaporation. Experiments have demonstrated that both variants of the voltage-pulsed atom probe (i.e., those instruments in which the field evaporation pulse is applied directly to the specimen and those in which the negative pulse is applied to a counter electrode in front of the specimen) are equally affected. In this overview, the limits of applicability of the voltage-pulsed atom probe to high resistivity materials are examined. In this study, a wide range of materials have been examined to determine whether field ion microscopy and voltage-pulsed field evaporation can be achieved and the results are summarized in the report. Field ion microscopy including dc field evaporation was possible for all materials except bulk ceramic insulators and glasses. Field ion microscopy requires some conductivity both to achieve a high electric field at the apex of the specimen, and also to support the field ion current. In contrast, voltage-pulsed field evaporation requires transmission of the pulse to the apex of the specimen. All metallic alloys including high resistance alloys and metallic glasses were successfully field evaporated with a voltage pulse. Specimens that were produced from bulk material of several conducting ceramics including MoSi, TiB and TiC were also successfully field evaporated with a voltage pulse.

  20. Response of thermosphere density to high-latitude forcing

    Science.gov (United States)

    Yamazaki, Y.; Kosch, M. J.; Vickers, H.; Sutton, E. K.; Ogawa, Y.

    2014-12-01

    Solar wind-magnetospheric disturbances cause enhancements in the energy input to the high-latitude upper atmosphere through particle precipitation and Joule heating. As the upper atmosphere is heated and expanded during geomagnetically disturbed periods, the neutral density in the thermosphere increases at a fixed altitude. Conversely, the thermosphere contracts during the recovery phase of the disturbance, resulting in a decrease of the density. The main objectives of this study are (1) to determine the morphology of the global thermospheric density response to high-latitude forcing, and (2) to determine the recovery speed of the thermosphere density after geomagnetic disturbances. For (1), we use thermospheric density data measured by the Challenging Minisatellite Payload (CHAMP) satellite during 2000-2010. It is demonstrated that the density enhancement during disturbed periods occurs first in the dayside cusp region, and the density at other regions slowly follows it. The reverse process is observed when geomagnetic activity ceases; the density enhancement in the cusp region fades away first, then the global density slowly goes back to the quiet level. For (2), we analyze EISCAT Svalbard radar and Tromso UHF radar data to estimate thermospheric densities during the recovery phase of geomagnetic disturbances. We attempt to determine the time constant for the density recovery both inside and outside the cusp region.

  1. High-Performance Ru1 /CeO2 Single-Atom Catalyst for CO Oxidation: A Computational Exploration.

    Science.gov (United States)

    Li, Fengyu; Li, Lei; Liu, Xinying; Zeng, Xiao Cheng; Chen, Zhongfang

    2016-10-18

    By means of density functional theory computations, we examine the stability and CO oxidation activity of single Ru on CeO2 (111), TiO2 (110) and Al2 O3 (001) surfaces. The heterogeneous system Ru1 /CeO2 has very high stability, as indicated by the strong binding energies and high diffusion barriers of a single Ru atom on the ceria support, while the Ru atom is rather mobile on TiO2 (110) and Al2 O3 (001) surfaces and tends to form clusters, excluding these systems from having a high efficiency per Ru atom. The Ru1 /CeO2 exhibits good catalytic activity for CO oxidation via the Langmuir-Hinshelwood mechanism, thus is a promising single-atom catalyst.

  2. The Chocolate Shop and Atomic Orbitals: A New Atomic Model Created by High School Students to Teach Elementary Students

    Science.gov (United States)

    Liguori, Lucia

    2014-01-01

    Atomic orbital theory is a difficult subject for many high school and beginning undergraduate students, as it includes mathematical concepts not yet covered in the school curriculum. Moreover, it requires certain ability for abstraction and imagination. A new atomic orbital model "the chocolate shop" created "by" students…

  3. The Chocolate Shop and Atomic Orbitals: A New Atomic Model Created by High School Students to Teach Elementary Students

    Science.gov (United States)

    Liguori, Lucia

    2014-01-01

    Atomic orbital theory is a difficult subject for many high school and beginning undergraduate students, as it includes mathematical concepts not yet covered in the school curriculum. Moreover, it requires certain ability for abstraction and imagination. A new atomic orbital model "the chocolate shop" created "by" students…

  4. Atomic Layer Deposition of High-k Dielectrics Using Supercritical CO2

    Science.gov (United States)

    Shende, Rajesh

    2005-03-01

    Atomic layer deposition (ALD) of high-κdielectric was performed in supercritical CO2 (SCCO2), using a two-step reaction sequence. In step one, tetraethoxy silane (TEOS) precursor was injected in SCCO2 at 80-100 C and 50 MPa pressure to obtain a chemisorbed surface monolayer, which was then oxidized into SiO2 using peroxide entrained in SCCO2. ALD process was controlled by estimating precursor solubility and its mass transport with respect to the density of SCCO2, and correlating these parameters with precursor injection volume. In the ALD process, 7 pulses of precursor were used anticipating deposition of one atomic layer in each of the pulses. The thickness of the SiO2 atomic layers deposited using SCCO2 was measured by variable angle spectroscopic ellipsometry (VASE), and the C-V measurements were also performed. The result obtained using VASE indicates that there were 7 monolayers of SiO2 with total thickness of 35 å, and the dielectric constant of the deposited layers was 4.0±0.1. Our initial findings clearly demonstrate that SCCO2 is capable of atomic layer deposition of high quality dielectric films at very low process temperatures preventing interface reaction. More research is in progress to achieve ALD of HfO2 and TiO2 in SCCO2.

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

    Science.gov (United States)

    Tavangar, Zahra; Hamadanian, Masood; Basharnavaz, Hadi

    2017-02-01

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

  6. Nuclear Level Density at High Spin and Excitation Energy

    Institute of Scientific and Technical Information of China (English)

    A.N. Behkami; Z. Kargar

    2001-01-01

    The intensive studies of equilibrium processes in heavy-ion reaction have produced a need for information on nuclear level densities at high energies and spins. The Fermi gas level density is often used in investigation of heavy-ion reaction studies. Some papers have claimed that nuclear level densities might deviate substantially from the Fermi gas predications at excitations related to heavy-ion reactions. The formulae of calculation of the nuclear level density based on the theory of superconductivity are presented, special attention is paid to the dependence of the level density on the angular momentum. The spin-dependent nuclear level density is evaluated using the pairing interaction. The resulting level density for an average spin of 52h is evaluated for 155Er and compared with experimental data. Excellent agreement between experiment and theory is obtained.``

  7. High-order-harmonic generation in atomic and molecular systems

    Science.gov (United States)

    Suárez, Noslen; Chacón, Alexis; Pérez-Hernández, Jose A.; Biegert, Jens; Lewenstein, Maciej; Ciappina, Marcelo F.

    2017-03-01

    High-order-harmonic generation (HHG) results from the interaction of ultrashort laser pulses with matter. It configures an invaluable tool to produce attosecond pulses, moreover, to extract electron structural and dynamical information of the target, i.e., atoms, molecules, and solids. In this contribution, we introduce an analytical description of atomic and molecular HHG, that extends the well-established theoretical strong-field approximation (SFA). Our approach involves two innovative aspects: (i) First, the bound-continuum and rescattering matrix elements can be analytically computed for both atomic and multicenter molecular systems, using a nonlocal short range model, but separable, potential. When compared with the standard models, these analytical derivations make possible to directly examine how the HHG spectra depend on the driven media and laser-pulse features. Furthermore, we can turn on and off contributions having distinct physical origins or corresponding to different mechanisms. This allows us to quantify their importance in the various regions of the HHG spectra. (ii) Second, as reported recently [N. Suárez et al., Phys. Rev. A 94, 043423 (2016), 10.1103/PhysRevA.94.043423], the multicenter matrix elements in our theory are free from nonphysical gauge- and coordinate-system-dependent terms; this is accomplished by adapting the coordinate system to the center from which the corresponding time-dependent wave function originates. Our SFA results are contrasted, when possible, with the direct numerical integration of the time-dependent Schrödinger equation in reduced and full dimensionality. Very good agreement is found for single and multielectronic atomic systems, modeled under the single active electron approximation, and for simple diatomic molecular systems. Interference features, ubiquitously present in every strong-field phenomenon involving a multicenter target, are also captured by our model.

  8. Emission of fast non-Maxwellian hydrogen atoms in low-density laboratory plasma

    Science.gov (United States)

    Brandt, Christian; Marchuk, Oleksandr; Pospieszczyk, Albrecht; Dickheuer, Sven

    2017-03-01

    The source of strong and broad emission of the Balmer-α line in mixed plasmas of hydrogen (or deuterium) and noble gases in front of metallic surfaces is a subject of controversial discussion of many plasma types. In this work the excitation source of the Balmer lines is investigated by means of optical emission spectroscopy in the plasma device PSI-2. Neutral fast non-Maxwellian hydrogen atoms are produced by acceleration of hydrogen ions towards an electrode immersed into the plasma. By variation of the electrode potential the energy of ions and in turn of reflected fast atoms can be varied in the range of 40-300 eV. The fast atoms in front of the electrode are observed simultaneously by an Echelle spectrometer (0.001 nm/channel) and by an imaging spectrometer (0.01 nm/channel) up to few cm in the plasma. Intense excitation channels of the Balmer lines are observed when hydrogen is mixed with argon or with krypton. Especially in Ar-H and Ar-D mixed plasmas the emission of fast hydrogen atoms is very strong. Intermixing hydrogen with other noble gases (He, Ne or Xe) one observes the same effect however the emission is one order of magnitude less compared to Kr-H or Kr-D plasmas. It is shown, that the key process, impacting this emission, is the binary collision between the fast neutral hydrogen atom and the noble gas atom. Two possible sources of excitation are discussed in details: one is the excitation of hydrogen atoms by argon atoms in the ground state and the second one is the process of the so-called excitation transfer between the metastable states of noble gases and hydrogen. In the latter case the atomic data for excitation of Balmer lines are still not available in literature. Further experimental investigations are required to conclude on the source process of fast atom emission.

  9. Breast density estimation from high spectral and spatial resolution MRI.

    Science.gov (United States)

    Li, Hui; Weiss, William A; Medved, Milica; Abe, Hiroyuki; Newstead, Gillian M; Karczmar, Gregory S; Giger, Maryellen L

    2016-10-01

    A three-dimensional breast density estimation method is presented for high spectral and spatial resolution (HiSS) MR imaging. Twenty-two patients were recruited (under an Institutional Review Board--approved Health Insurance Portability and Accountability Act-compliant protocol) for high-risk breast cancer screening. Each patient received standard-of-care clinical digital x-ray mammograms and MR scans, as well as HiSS scans. The algorithm for breast density estimation includes breast mask generating, breast skin removal, and breast percentage density calculation. The inter- and intra-user variabilities of the HiSS-based density estimation were determined using correlation analysis and limits of agreement. Correlation analysis was also performed between the HiSS-based density estimation and radiologists' breast imaging-reporting and data system (BI-RADS) density ratings. A correlation coefficient of 0.91 ([Formula: see text]) was obtained between left and right breast density estimations. An interclass correlation coefficient of 0.99 ([Formula: see text]) indicated high reliability for the inter-user variability of the HiSS-based breast density estimations. A moderate correlation coefficient of 0.55 ([Formula: see text]) was observed between HiSS-based breast density estimations and radiologists' BI-RADS. In summary, an objective density estimation method using HiSS spectral data from breast MRI was developed. The high reproducibility with low inter- and low intra-user variabilities shown in this preliminary study suggest that such a HiSS-based density metric may be potentially beneficial in programs requiring breast density such as in breast cancer risk assessment and monitoring effects of therapy.

  10. Strategy for designing stable and powerful nitrogen-rich high-energy materials by introducing boron atoms.

    Science.gov (United States)

    Wu, Wen-Jie; Chi, Wei-Jie; Li, Quan-Song; Li, Ze-Sheng

    2017-06-01

    One of the most important aims in the development of high-energy materials is to improve their stability and thus ensure that they are safe to manufacture and transport. In this work, we theoretically investigated open-chain N4B2 isomers using density functional theory in order to find the best way of stabilizing nitrogen-rich molecules. The results show that the boron atoms in these isomers are aligned linearly with their neighboring atoms, which facilitates close packing in the crystals of these materials. Upon comparing the energies of nine N4B2 isomers, we found that the structure with alternating N and B atoms had the lowest energy. Structures with more than one nitrogen atom between two boron atoms had higher energies. The energy of N4B2 increases by about 50 kcal/mol each time it is rearranged to include an extra nitrogen atom between the two boron atoms. More importantly, our results also show that boron atoms stabilize nitrogen-rich molecules more efficiently than carbon atoms do. Also, the combustion of any isomer of N4B2 releases more heat than the corresponding isomer of N4C2 does under well-oxygenated conditions. Our study suggests that the three most stable N4B2 isomers (BN13, BN24, and BN34) are good candidates for high-energy molecules, and it outlines a new strategy for designing stable boron-containing high-energy materials. Graphical abstract The structural characteristics, thermodynamic stabilities, and exothermic properties of nitrogen-rich N4B2 isomers were investigated by means of density functional theory.

  11. Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations.

    Science.gov (United States)

    Luo, Sijie; Averkiev, Boris; Yang, Ke R; Xu, Xuefei; Truhlar, Donald G

    2014-01-14

    The 3d-series transition metals (also called the fourth-period transition metals), Sc to Zn, are very important in industry and biology, but they provide unique challenges to computing the electronic structure of their compounds. In order to successfully describe the compounds by theory, one must be able to describe their components, in particular the constituent atoms and cations. In order to understand the ingredients required for successful computations with density functional theory, it is useful to examine the performance of various exchange-correlation functionals; we do this here for 4s(N)3d(N') transition-metal atoms and their cations. We analyze the results using three ways to compute the energy of the open-shell states: the direct variational method, the weighted-averaged broken symmetry (WABS) method, and a new broken-symmetry method called the reinterpreted broken symmetry (RBS) method. We find the RBS method to be comparable in accuracy with the WABS method. By examining the overall accuracy in treating 18 multiplicity-changing excitations and 10 ionization potentials with the RBS method, 10 functionals are found to have a mean-unsigned error of systems, the M06-L functional is the most accurate. And by combining the results with our previous studies of p-block and 4d-series elements as well as databases for alkyl bond dissociation, main-group atomization energies, and π-π noncovalent interactions, we find five functionals, namely, PW6B95, MPW1B95, M08-SO, SOGGA11-X, and MPWB1K, to be highly recommended. We also studied the performance of PW86 and C09 exchange functionals, which have drawn wide interest in recent studies due to their claimed ability to reproduce Hartree-Fock exchange at long distance. By combining them with four correlation functionals, we find the performance of the resulting functionals disappointing both for 3d transition-metal chemistry and in broader tests, and thus we do not recommend PW86 and C09 as components of generalized

  12. Recent development of self-interaction-free time-dependent density-functional theory for nonperturbative treatment of atomic and molecular multiphoton processes in intense laser fields.

    Science.gov (United States)

    Chu, Shih-I

    2005-08-08

    In this paper, we present a short account of some recent developments of self-interaction-free density-functional theory (DFT) and time-dependent density-functional theory (TDDFT) for accurate and efficient treatment of the electronic structure, and time-dependent quantum dynamics of many-electron atomic and molecular systems. The conventional DFT calculations using approximate and explicit exchange-correlation energy functional contain spurious self-interaction energy and improper long-range asymptotic potential, preventing reliable treatment of the excited, resonance, and continuum states. We survey some recent developments of DFT/TDDFT with optimized effective potential (OEP) and self-interaction correction (SIC) for both atomic and molecular systems for overcoming some of the above mentioned difficulties. These DFT (TDDFT)/OEP-SIC approaches allow the use of orbital-independent single-particle local potential which is self-interaction free. In addition we discuss several numerical techniques recently developed for efficient and high-precision treatment of the self-interaction-free DFT/TDDFT equations. The usefulness of these procedures is illustrated by a few case studies of atomic, molecular, and condensed matter processes of current interests, including (a) autoionizing resonances, (b) relativistic OEP-SIC treatment of atomic structure (Z=2-106), (c) shell-filling electronic structure in quantum dots, (d) atomic and molecular processes in intense laser fields, including multiphoton ionization, and very-high-order harmonic generation, etc. For the time-dependent processes, an alternative Floquet formulation of TDDFT is introduced for time-independent treatment of multiphoton processes in intense periodic or quasiperiodic fields. We conclude this paper with some open questions and perspectives of TDDFT.

  13. Ultra high energy density and fast discharge nanocomposite capacitors

    Science.gov (United States)

    Tang, Haixiong; Sodano, Henry A.

    2013-04-01

    Nanocomposites containing high dielectric permittivity ceramics embedded in high breakdown strength polymers are currently of considerable interest as a solution for the development of high energy density capacitors. However, the improvement of dielectric permittivity comes at expense of the breakdown strength leading to limit the final energy density. Here, an ultra-high energy density nanocomposite was fabricated based on high aspect ratio barium strontium titanate nanowires. The pyroelectric phase Ba0.2Sr0.8TiO3 was chosen for the nanowires combined with quenched PVDF to fabricate high energy density nanocomposite. The energy density with 7.5% Ba0.2Sr0.8TiO3 nanowires reached 14.86 J/cc at 450 MV/m, which represented a 42.9% increase in comparison to the PVDF with an energy density of 10.4 J/cc at the same electric field. The capacitors have 1138% greater than higher energy density than commercial biaxial oriented polypropylene capacitors (1.2 J/cc at 640). These results demonstrate that the high aspect ratio nanowires can be used to produce nanocomposite capacitors with greater performance than the neat polymers thus providing a novel process for the development of future pulsed-power capacitors.

  14. Self-sustained focusing of high-density streaming plasma

    Science.gov (United States)

    Bugaev, A.; Dobrovolskiy, A.; Goncharov, A.; Gushenets, V.; Litovko, I.; Naiko, I.; Oks, E.

    2017-01-01

    We describe our observations of the transport through an electrostatic plasma lens of a wide-aperture, high-current, low energy, metal-ion plasma flow produced by a cathodic arc discharge. The lens input aperture was 80 mm, the length of the lens was 140 mm, and there were three electrostatic ring electrodes located in a magnetic field formed by permanent magnets. The lens outer electrodes were grounded and the central electrode was biased up to -3 kV. The plasma was a copper plasma with directed (streaming) ion energy 20-40 eV, and the equivalent ion current was up to several amperes depending on the potential applied to the central lens electrode. We find that when the central lens electrode is electrically floating, the current density of the plasma flow at the lens focus increases by up to 40%-50%, a result that is in good agreement with a theoretical treatment based on plasma-optical principles of magnetic insulation of electrons and equipotentialization along magnetic field lines. When the central lens electrode is biased negatively, an on-axis stream of energetic electrons is formed, which can also provide a mechanism for focusing of the plasma flow. Optical emission spectra under these conditions show an increase in intensity of lines corresponding to both copper atoms and singly charged copper ions, indicating the presence of fast electrons within the lens volume. These energetic electrons, as well as accumulating on-axis and providing ion focusing, can also assist in reducing the microdroplet component in the dense, low-temperature, metal plasma.

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

    Science.gov (United States)

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

    2016-02-01

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

  16. A new method to measure electron density and effective atomic number using dual-energy CT images

    Science.gov (United States)

    Ramos Garcia, Luis Isaac; Pérez Azorin, José Fernando; Almansa, Julio F.

    2016-01-01

    The purpose of this work is to present a new method to extract the electron density ({ρ\\text{e}} ) and the effective atomic number (Z eff) from dual-energy CT images, based on a Karhunen-Loeve expansion (KLE) of the atomic cross section per electron. This method was used to calibrate a Siemens Definition CT using the CIRS phantom. The predicted electron density and effective atomic number using 80 kVp and 140 kVp were compared with a calibration phantom and an independent set of samples. The mean absolute deviations between the theoretical and calculated values for all the samples were 1.7 %  ±  0.1 % for {ρ\\text{e}} and 4.1 %  ±  0.3 % for Z eff. Finally, these results were compared with other stoichiometric method. The application of the KLE to represent the atomic cross section per electron is a promising method for calculating {ρ\\text{e}} and Z eff using dual-energy CT images.

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

    Science.gov (United States)

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

    2016-05-12

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

  18. Resonant quenching of Rydberg atomic states by highly polar molecules

    Science.gov (United States)

    Narits, A. A.; Mironchuk, E. S.; Lebedev, V. S.

    2016-06-01

    The results of theoretical studies of the resonant quenching and ion-pair formation processes induced by collisions of Rydberg atoms with highly polar molecules possessing small electron affinities are reported. We elaborate an approach for describing collisional dynamics of both processes and demonstrate the predominant role of resonant quenching channel of reaction for the destruction of Rydberg states by electron-attaching molecules. The approach is based on the solution of the coupled differential equations for the transition amplitudes between the ionic and Rydberg covalent terms of a quasimolecule formed during a collision of particles. It takes into account the possibility of the dipole-bound anion decay in the Coulomb field of the positive ionic core and generalizes previous models of charge-transfer processes involving Rydberg atoms to the cases, when the multistate Landau-Zener approaches become inapplicable. Our calculations for {{Rb}}({nl}) atom perturbed by {{{C}}}2{{{H}}}4{{SO}}3, {{CH}}2{CHCN}, {{CH}}3{{NO}}2, {{CH}}3{CN}, {{{C}}}3{{{H}}}2{{{O}}}3, and {{{C}}}3{{{H}}}4{{{O}}}3 molecules show that the curves representing the dependence of the resonant quenching cross sections on the principal quantum number n are bell-shaped with the positions of maxima being shifted towards lower values of n and the peak values, {σ }{max}({{q})}, several times higher than those for the ion-pair formation, {σ }{max}({{i})}. We obtain a simple power relation between the energy of electron affinity of a molecule and the position of maximum in n-dependence of the resonant quenching cross section. It can be used as an additional means for determining small binding energies of dipole-bound anions from the experimental data on resonant quenching of Rydberg states by highly polar molecules.

  19. Two-photon absorption laser induced fluorescence measurement of atomic oxygen density in an air atmospheric pressure plasma jet

    Science.gov (United States)

    Conway, Jim; Gogna, Gurusharan; Daniels, Stephen

    2016-09-01

    Two-photon Absorption Laser Induced Fluorescence (TALIF) is used to measure atomic oxygen number density [O] in an air Atmospheric Pressure Plasma Jet (APPJ). A novel technique based on photolysis of O2 is used to calibrate the TALIF system ensuring the same species (O) is probed during calibration and measurement. As a result, laser intensity can be increased outside the TALIF quadratic laser power region without affecting calibration reliability as any high intensity saturation effects will be identical for calibration and experiment. Higher laser intensity gives stronger TALIF signals helping overcome weak TALIF signals often experienced at atmospheric pressure due to collisional quenching. O2 photo-dissociation and two-photon excitation of the resulting [O] are both achieved within the same laser pulse. The photolysis [O] is spatially non-uniform and time varying. To allow valid comparison with [O] in a plasma, spatial and temporal correction factors are required. Knowledge of the laser pulse intensity I0(t), and wavelength allows correction factors to be found using a rate equation model. The air flow into the jet was fixed and the RF power coupled into the system varied. The resulting [O] was found to increase with RF power.

  20. Reduced defect density at the CZTSSe/CdS interface by atomic layer deposition of Al2O3

    Science.gov (United States)

    Erkan, Mehmet Eray; Chawla, Vardaan; Scarpulla, Michael A.

    2016-05-01

    The greatest challenge for improving the power conversion efficiency of Cu2ZnSn(S,Se)4 (CZTSSe)/CdS/ZnO thin film solar cells is increasing the open circuit voltage (VOC). Probable leading causes of the VOC deficit in state-of-the-art CZTSSe devices have been identified as bulk recombination, band tails, and the intertwined effects of CZTSSe/CdS band offset, interface defects, and interface recombination. In this work, we demonstrate the modification of the CZTSSe absorber/CdS buffer interface following the deposition of 1 nm-thick Al2O3 layers by atomic layer deposition (ALD) near room temperature. Capacitance-voltage profiling and quantum efficiency measurements reveal that ALD-Al2O3 interface modification reduces the density of acceptor-like states at the heterojunction resulting in reduced interface recombination and wider depletion width. Indications of increased VOC resulting from the modification of the heterojunction interface as a result of ALD-Al2O3 treatment are presented. These results, while not conclusive for application to state-of-the-art high efficiency CZTSSe devices, suggest the need for further studies as it is probable that interface recombination contributes to reduced VOC even in such devices.

  1. Self-Channeling of High-Power Long-Wave Infrared Pulses in Atomic Gases

    Science.gov (United States)

    Schuh, K.; Kolesik, M.; Wright, E. M.; Moloney, J. V.; Koch, S. W.

    2017-02-01

    We simulate and elucidate the self-channeling of high-power 10 μ m infrared pulses in atomic gases. The major new result is that the peak intensity can remain remarkably stable over many Rayleigh ranges. This arises from the balance between the self-focusing, diffraction, and defocusing caused by the excitation induced dephasing due to many-body Coulomb effects that enhance the low-intensity plasma densities. This new paradigm removes the Rayleigh range limit for sources in the 8 - 12 μ m atmospheric transmission window and enables transport of individual multi-TW pulses over multiple kilometer ranges.

  2. High-speed atomic force microscopy: imaging and force spectroscopy.

    Science.gov (United States)

    Eghiaian, Frédéric; Rico, Felix; Colom, Adai; Casuso, Ignacio; Scheuring, Simon

    2014-10-01

    Atomic force microscopy (AFM) is the type of scanning probe microscopy that is probably best adapted for imaging biological samples in physiological conditions with submolecular lateral and vertical resolution. In addition, AFM is a method of choice to study the mechanical unfolding of proteins or for cellular force spectroscopy. In spite of 28 years of successful use in biological sciences, AFM is far from enjoying the same popularity as electron and fluorescence microscopy. The advent of high-speed atomic force microscopy (HS-AFM), about 10 years ago, has provided unprecedented insights into the dynamics of membrane proteins and molecular machines from the single-molecule to the cellular level. HS-AFM imaging at nanometer-resolution and sub-second frame rate may open novel research fields depicting dynamic events at the single bio-molecule level. As such, HS-AFM is complementary to other structural and cellular biology techniques, and hopefully will gain acceptance from researchers from various fields. In this review we describe some of the most recent reports of dynamic bio-molecular imaging by HS-AFM, as well as the advent of high-speed force spectroscopy (HS-FS) for single protein unfolding.

  3. 128x128 Ultra-High Density Optical Interconnect Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Future NASA programs like Tertiary Planet Finder (TPF) require high-density deformable mirrors with up to 16,000 actuators to enable direct imaging of planets around...

  4. 128x128 Ultra-High Density Optical Interconnect Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Future NASA programs like Tertiary Planet Finder (TPF) require high density deformable mirrors with upto 16,000 actuators to enable direct imaging of planets around...

  5. High current density nanofilament cathodes for microwave amplifiers

    NARCIS (Netherlands)

    Schnell, J-P.; Minoux, E.; Gangloff, L.; Vincent, P.; Legagneux, P.; Dieumegard, D.; David, J.-F.; Peauger, F.; Hudanski, L.; Teo, K.B.K.; Lacerda, R.; Chhowalla, M.; Hasko, D.G.; Ahmed, H.; Amaratunga, G.A.J.; Milne, W.I.; Vila, L.; Dauginet-De Pra, L.; Demoustier-Champagne, S.; Ferain, E.; Legras, R.; Piraux, L.; Gröening, O.; Raedt, H. De; Michielsen, K.

    2004-01-01

    We study high current density nanofilament cathodes for microwave amplifiers. Two different types of aligned nanofilament array have been studied: first, metallic nanowires grown by electrodeposition into nanoporous templates at very low temperature (T

  6. High energy density nanocomposite capacitors using non-ferroelectric nanowires

    Science.gov (United States)

    Tang, Haixiong; Sodano, Henry A.

    2013-02-01

    A high energy density nanocomposite capacitor is fabricated by incorporating high aspect ratio functionalized TiO2 nanowires (NWs) into a polyvinylidene-fluoride matrix. These nanocomposites exhibited energy density as high as 12.4 J/cc at 450 MV/m, which is nine times larger than commercial biaxially oriented polypropylene polypropylene capacitors (1.2 J/cc at 640 MV/m). Also, the power density can reach 1.77 MW/cc with a discharge speed of 2.89 μs. The results presented here demonstrate that nanowires can be used to develop nanocomposite capacitors with high energy density and fast discharge speed for future pulsed-power applications.

  7. The usefulness of total cholesterol and high density lipoprotein ...

    African Journals Online (AJOL)

    The usefulness of total cholesterol and high density lipoprotein - cholesterol ratio in ... cholesterol and/or highdensity lipoprotein cholesterol/total cholesterol ratios in the interpretation of lipid profile result in clinical practice. ... Article Metrics.

  8. Production of high-n strontium Rydberg atoms

    Science.gov (United States)

    Ye, S.; Zhang, X.; Killian, T. C.; Dunning, F. B.; Hiller, M.; Yoshida, S.; Burgdörfer, J.

    2014-04-01

    The photoexcitation of strontium Rydberg atoms with n ~ 300 is being examined using a crossed laser-atom beam approach to enable study of quasi-stable two-electron excited states and of strongly-coupled Rydberg systems.

  9. BCL::EM-Fit: rigid body fitting of atomic structures into density maps using geometric hashing and real space refinement.

    Science.gov (United States)

    Woetzel, Nils; Lindert, Steffen; Stewart, Phoebe L; Meiler, Jens

    2011-09-01

    Cryo-electron microscopy (cryoEM) can visualize large macromolecular assemblies at resolutions often below 10Å and recently as good as 3.8-4.5 Å. These density maps provide important insights into the biological functioning of molecular machineries such as viruses or the ribosome, in particular if atomic-resolution crystal structures or models of individual components of the assembly can be placed into the density map. The present work introduces a novel algorithm termed BCL::EM-Fit that accurately fits atomic-detail structural models into medium resolution density maps. In an initial step, a "geometric hashing" algorithm provides a short list of likely placements. In a follow up Monte Carlo/Metropolis refinement step, the initial placements are optimized by their cross correlation coefficient. The resolution of density maps for a reliable fit was determined to be 10 Å or better using tests with simulated density maps. The algorithm was applied to fitting of capsid proteins into an experimental cryoEM density map of human adenovirus at a resolution of 6.8 and 9.0 Å, and fitting of the GroEL protein at 5.4 Å. In the process, the handedness of the cryoEM density map was unambiguously identified. The BCL::EM-Fit algorithm offers an alternative to the established Fourier/Real space fitting programs. BCL::EM-Fit is free for academic use and available from a web server or as downloadable binary file at http://www.meilerlab.org.

  10. Spontaneous magnetization in high-density quark matter

    DEFF Research Database (Denmark)

    Tsue, Yasuhiko; da Providência, João; Providência, Constanca;

    2015-01-01

    It is shown that spontaneous magnetization occurs due to the anomalous magnetic moments of quarks in high-density quark matter under the tensor-type four-point interaction. The spin polarized condensate for each flavor of quark appears at high baryon density, which leads to the spontaneous...... magnetization due to the anomalous magnetic moments of quarks. The implications for the strong magnetic field in compact stars is discussed....

  11. Workshop on extremely high energy density plasmas and their diagnostics

    Energy Technology Data Exchange (ETDEWEB)

    Ishii, Shozo (ed.)

    2001-09-01

    Compiled are the papers presented at the workshop on 'Extremely High Energy Density Plasmas and Their Diagnostics' held at National Institute for Fusion Science. The papers cover physics and applications of extremely high-energy density plasmas such as dense z-pinch, plasma focus, and intense pulsed charged beams. Separate abstracts were presented for 7 of the papers in this report. The remaining 25 were considered outside the subject scope of INIS. (author)

  12. Fifth International Conference on High Energy Density Physics

    Energy Technology Data Exchange (ETDEWEB)

    Beg, Farhat

    2017-07-05

    The Fifth International Conference on High Energy Density Physics (ICHED 2015) was held in the Catamaran Hotel in San Diego from August 23-27, 2015. This meeting was the fifth in a series which began in 2008 in conjunction with the April meeting of the American Physical Society (APS). The main goal of this conference has been to bring together researchers from all fields of High Energy Density Science (HEDS) into one, unified meeting.

  13. Preparing high-density polymer brushes by mechanically assisted polymer assembly (MAPA)

    Science.gov (United States)

    Wu, Tao; Efimenko, Kirill; Genzer, Jan

    2001-03-01

    We introduce a novel method of modifying the surface properties of materials. This technique, called MAPA (="mechanically assisted polymer assembly"), is based on: 1) chemically attaching polymerization initiators to the surface of an elastomeric network that has been previously stretched by a certain length, Δx, and 2) growing end-anchored macromolecules using surface initiated ("grafting from") atom transfer living radical polymerization. After the polymerization, the strain is removed from the substrate, which returns to its original size causing the grafted macromolecules to stretch away from the substrate and form a dense polymer brush. We demonstrate the feasibility of the MAPA method by preparing high-density polymer brushes of poly(acryl amide), PAAm. We show that, as expected, the grafting density of the PAAm brushes can be increased by increasing Δx. We demonstrate that polymer brushes with extremely high grafting densities can be successfully prepared by MAPA.

  14. The impact of atomic precision measurements in high energy physics

    OpenAIRE

    Casalbuoni, Roberto

    2000-01-01

    In this talk I discuss the relevance of atomic physics in understanding some important questions about elementary particle physics. A particular attention is devoted to atomic parity violation measurements which seem to suggest new physics beyond the Standard Model. Atomic physics might also be relevant in discovering possible violations of the CPT symmetry.

  15. Accurate characterization and understanding of interface trap density trends between atomic layer deposited dielectrics and AlGaN/GaN with bonding constraint theory

    Energy Technology Data Exchange (ETDEWEB)

    Ramanan, Narayanan; Lee, Bongmook; Misra, Veena, E-mail: vmisra@ncsu.edu [Department of Electrical and Computer Engineering, North Carolina State University, 2410 Campus Shore Drive, Raleigh, North Carolina 27695 (United States)

    2015-06-15

    Many dielectrics have been proposed for the gate stack or passivation of AlGaN/GaN based metal oxide semiconductor heterojunction field effect transistors, to reduce gate leakage and current collapse, both for power and RF applications. Atomic Layer Deposition (ALD) is preferred for dielectric deposition as it provides uniform, conformal, and high quality films with precise monolayer control of film thickness. Identification of the optimum ALD dielectric for the gate stack or passivation requires a critical investigation of traps created at the dielectric/AlGaN interface. In this work, a pulsed-IV traps characterization method has been used for accurate characterization of interface traps with a variety of ALD dielectrics. High-k dielectrics (HfO{sub 2}, HfAlO, and Al{sub 2}O{sub 3}) are found to host a high density of interface traps with AlGaN. In contrast, ALD SiO{sub 2} shows the lowest interface trap density (<2 × 10{sup 12 }cm{sup −2}) after annealing above 600 °C in N{sub 2} for 60 s. The trend in observed trap densities is subsequently explained with bonding constraint theory, which predicts a high density of interface traps due to a higher coordination state and bond strain in high-k dielectrics.

  16. Highly excited hydrogen in strong d. c. electric fields: atomic engineering

    Energy Technology Data Exchange (ETDEWEB)

    Nayfeh, M.H.

    1988-03-01

    We excite atomic hydrogen from the ground state via a three-photon process to high-lying excited states in the presence of strong d.c. electric fields. The external field is used to manipulate, control, and design specific atomic structures. We can construct nearly 'one-dimensional' atoms whose electronic distributions are highly extended along the field, and which may have enormous electric dipole moments ('giant-dipole atoms').

  17. Fabrication of very high density fuel pellets of thorium dioxide

    Science.gov (United States)

    Shiratori, Tetsuo; Fukuda, Kosaku

    1993-06-01

    Very high density ThO 2 pellets were prepared without binders and lubricants from the ThO 2 powder originated by the thorium oxalate, which was aimed to simplify the fabrication process by skipping a preheat treatment. The as-received ThO 2 powder with a surface area of 4.56 m 2/g was ball-milled up to about 9 m 2/g in order to increase the green pellet density as high as possible. Both of the single-sided and the double-sided pressing were tested in the range from 2 to 5 t/cm 2 in the green pellet formation. Sintering temperature was such low as 1550°C. The pellet prepared in this experiment had a very high density in the range from about 96 to 98% TD without any cracks, in which a difference of the pellet density was not recognized in the single-sided pressing methods.

  18. High-density scintillating glasses for a proton imaging detector

    Science.gov (United States)

    Tillman, I. J.; Dettmann, M. A.; Herrig, V.; Thune, Z. L.; Zieser, A. J.; Michalek, S. F.; Been, M. O.; Martinez-Szewczyk, M. M.; Koster, H. J.; Wilkinson, C. J.; Kielty, M. W.; Jacobsohn, L. G.; Akgun, U.

    2017-06-01

    High-density scintillating glasses are proposed for a novel proton-imaging device that can improve the accuracy of the hadron therapy. High-density scintillating glasses are needed to build a cost effective, compact calorimeter that can be attached to a gantry. This report summarizes the study on Europium, Terbium, and Cerium-doped scintillating glasses that were developed containing heavy elements such as Lanthanum, Gadolinium, and Tungsten. The density of the samples reach up to 5.9 g/cm3, and their 300-600 nm emission overlaps perfectly with the peak cathode sensitivity of the commercial photo detectors. The developed glasses do not require any special quenching and can be poured easily, which makes them a good candidate for production in various geometries. Here, the glass making conditions, preliminary tests on optical and physical properties of these scintillating, high-density, oxide glasses developed for a novel medical imaging application are reported.

  19. Stability of high cell density brewery fermentations during serial repitching.

    Science.gov (United States)

    Verbelen, Pieter J; Dekoninck, Tinne M L; Van Mulders, Sebastiaan E; Saerens, Sofie M G; Delvaux, Filip; Delvaux, Freddy R

    2009-11-01

    The volumetric productivity of the beer fermentation process can be increased by using a higher pitching rate (i.e. higher inoculum size). However, the decreased yeast net growth observed in these high cell density brewery fermentations can adversely affect the physiological stability throughout subsequent yeast generations. Therefore, different O(2) conditions (wort aeration and yeast preoxygenation) were applied to high cell density fermentation and eight generations of fermentations were evaluated together with conventional fermentations. Freshly propagated high cell density populations adapted faster to the fermentative conditions than normal cell density populations. Preoxygenating the yeast was essential for the yeast physiological and beer flavor compound stability of high cell density fermentations during serial repitching. In contrast, the use of non-preoxygenated yeast resulted in inadequate growth which caused (1) insufficient yield of biomass to repitch all eight generations, (2) a 10% decrease in viability, (3) a moderate increase of yeast age, (4) and a dramatic increase of the unwanted flavor compounds acetaldehyde and total diacetyl during the sequence of fermentations. Therefore, to achieve sustainable high cell density fermentations throughout the economical valuable process of serial repitching, adequate yeast growth is essential.

  20. Beyond high-density lipoprotein cholesterol levels evaluating high-density lipoprotein function as influenced by novel therapeutic approaches

    National Research Council Canada - National Science Library

    deGoma, Emil M; deGoma, Rolando L; Rader, Daniel J

    2008-01-01

    A number of therapeutic strategies targeting high-density lipoprotein (HDL) cholesterol and reverse cholesterol transport are being developed to halt the progression of atherosclerosis or even induce regression...

  1. Comparison of low density and high density pedicle screw instrumentation in Lenke 1 adolescent idiopathic scoliosis.

    Science.gov (United States)

    Shen, Mingkui; Jiang, Honghui; Luo, Ming; Wang, Wengang; Li, Ning; Wang, Lulu; Xia, Lei

    2017-08-02

    The correlation between implant density and deformity correction has not yet led to a precise conclusion in adolescent idiopathic scoliosis (AIS). The aim of this study was to evaluate the effects of low density (LD) and high density (HD) pedicle screw instrumentation in terms of the clinical, radiological and Scoliosis Research Society (SRS)-22 outcomes in Lenke 1 AIS. We retrospectively reviewed 62 consecutive Lenke 1 AIS patients who underwent posterior spinal arthrodesis using all-pedicle screw instrumentation with a minimum follow-up of 24 months. The implant density was defined as the number of screws per spinal level fused. Patients were then divided into two groups according to the average implant density for the entire study. The LD group (n = 28) had fewer than 1.61 screws per level, while the HD group (n = 34) had more than 1.61 screws per level. The radiographs were analysed preoperatively, postoperatively and at final follow-up. The perioperative and SRS-22 outcomes were also assessed. Independent sample t tests were used between the two groups. Comparisons between the two groups showed no significant differences in the correction of the main thoracic curve and thoracic kyphosis, blood transfusion, hospital stay, and SRS-22 scores. Compared with the HD group, there was a decreased operating time (278.4 vs. 331.0 min, p = 0.004) and decreased blood loss (823.6 vs. 1010.9 ml, p = 0.048), pedicle screws needed (15.1 vs. 19.6, p density and high density pedicle screw instrumentation achieved satisfactory deformity correction in Lenke 1 AIS patients. However, the operating time and blood loss were reduced, and the implant costs were decreased with the use of low screw density constructs.

  2. High dislocation density of tin induced by electric current

    Energy Technology Data Exchange (ETDEWEB)

    Liao, Yi-Han; Liang, Chien-Lung; Lin, Kwang-Lung, E-mail: matkllin@mail.ncku.edu.tw [Department of Material Science and Engineering, National Cheng Kung University, Tainan 70101, Taiwan, R. O. C (China); Wu, Albert T. [Department of Chemical and Material Engineering, National Central University, Jhongli 32001, Taiwan, R. O. C (China)

    2015-12-15

    A dislocation density of as high as 10{sup 17} /m{sup 2} in a tin strip, as revealed by high resolution transmission electron microscope, was induced by current stressing at 6.5 x 10{sup 3} A/ cm{sup 2}. The dislocations exist in terms of dislocation line, dislocation loop, and dislocation aggregates. Electron Backscattered Diffraction images reflect that the high dislocation density induced the formation of low deflection angle subgrains, high deflection angle Widmanstätten grains, and recrystallization. The recrystallization gave rise to grain refining.

  3. c(4 × 2) and related structural units on the SrTiO3(001) surface: scanning tunneling microscopy, density functional theory, and atomic structure.

    Science.gov (United States)

    Becerra-Toledo, A E; Marshall, M S J; Castell, M R; Marks, L D

    2012-06-07

    Density functional theory is used to simulate high-bias, constant-current scanning tunneling micrographs for direct comparison with experimental images. Coupled to previous spectroscopic data, these simulations are used to determine the atomic structure of Ti-rich nanostructures on strontium titanate (001) surfaces. These nanostructures have three consecutive TiO(x) surface layers and exploit the distinctive structural motif of the c(4 × 2) reconstruction as their main building block. A structural model of a characteristic triline defect is also proposed.

  4. Calculation of atomic excitation energies by time-dependent density functional theory within a modified linear response.

    Science.gov (United States)

    Hu, Chunping; Sugino, Osamu; Tateyama, Yoshitaka

    2009-02-11

    Time-dependent density functional theory (TDDFT) has become a standard tool for investigation of electronic excited states. However, for certain types of electronic excitations, TDDFT is known to give systematically inaccurate results, which has been attributed to the insufficiency of conventional exchange-correlation functionals, such as the local density approximation (LDA). To improve TDDFT performance within LDA, a modified linear response (MLR) scheme was recently proposed, in which the responses from not only the ground state, but also the intermediate excited states are taken into account. This scheme was shown to greatly improve TDDFT performance on the prediction of Rydberg and charge-transfer excitation energies of molecules. Yet, for a validation of this TDDFT-MLR scheme for excitation energies, there remain issues to be resolved regarding Rydberg transitions of single atoms before going to larger systems. In the present work, we show an adapted algorithm to construct the intermediate excited states for rare-gas atoms. With the technique, Rydberg transition energies can be well decoded from LDA, as will also be shown in the application of the TDDFT-MLR scheme to other types of atoms.

  5. Atomic Densities, Polarizabilities, and Natural Orbitals Derived from Generalized Sturmian Calculations

    DEFF Research Database (Denmark)

    Avery, John Scales; Avery, James Emil; Aquilanti, Vincenzo;

    2004-01-01

    The generalized Sturmian method for atomic and molecular electronic structure calculations is a direct configuration interaction method in which the configurations are chosen to be isoenergetic solutions of an approximate N-electron Schrödinger equation with a weighted potential, $\\beta_\

  6. Comment about the use of Monte-Carlo methodology for the representation of atomic electronic densities

    Science.gov (United States)

    Hoarau, Jean; Rayez, Jean-Claude

    2016-09-01

    Representations of atomic orbitals based on Monte-Carlo (MC) approaches are not always correct when using various sets of orthogonal coordinates other than Cartesian coordinates. The analysis proposed here gives elements for a proper use of MC methodology. It can be very useful for students and for teachers.

  7. Comment about the use of Monte-Carlo methodology for the representation of atomic electronic densities

    CERN Document Server

    Hoarau, Jean

    2016-01-01

    Representations of atomic orbitals based on Monte-Carlo (MC) approaches are not always correct when using various sets of orthogonal coordinates other than Cartesian coordinates. The analysis proposed here gives elements for a proper use of MC methodology. It can be very useful for students and for teachers.

  8. PROBING THE PHYSICAL CONDITIONS OF ATOMIC GAS AT HIGH REDSHIFT

    Energy Technology Data Exchange (ETDEWEB)

    Neeleman, Marcel; Wolfe, Arthur M. [Department of Physics and Center for Astrophysics and Space Sciences, UCSD, La Jolla, CA 92093 (United States); Prochaska, J. Xavier, E-mail: mneeleman@physics.ucsd.edu [Department of Astronomy and Astrophysics, UCO/Lick Observatory, 1156 High Street, University of California, Santa Cruz, CA 95064 (United States)

    2015-02-10

    A new method is used to measure the physical conditions of the gas in damped Lyα systems (DLAs). Using high-resolution absorption spectra of a sample of 80 DLAs, we are able to measure the ratio of the upper and lower fine-structure levels of the ground state of C{sup +} and Si{sup +}. These ratios are determined solely by the physical conditions of the gas. We explore the allowed physical parameter space using a Monte Carlo Markov chain method to constrain simultaneously the temperature, neutral hydrogen density, and electron density of each DLA. The results indicate that at least 5% of all DLAs have the bulk of their gas in a dense, cold phase with typical densities of ∼100 cm{sup –3} and temperatures below 500 K. We further find that the typical pressure of DLAs in our sample is log (P/k{sub B} ) = 3.4 (K cm{sup –3}), which is comparable to the pressure of the local interstellar medium (ISM), and that the components containing the bulk of the neutral gas can be quite small with absorption sizes as small as a few parsecs. We show that the majority of the systems are consistent with having densities significantly higher than expected for a purely canonical warm neutral medium, indicating that significant quantities of dense gas (i.e., n {sub H} > 0.1 cm{sup –3}) are required to match observations. Finally, we identify eight systems with positive detections of Si II*. These systems have pressures (P/k{sub B} ) in excess of 20,000 K cm{sup –3}, which suggest that these systems tag a highly turbulent ISM in young, star-forming galaxies.

  9. Ab Initio Density Functional Calculations and Infra-Red Study of CO Interaction with Pd Atoms on θ-Al2O3 (010) Surface.

    Science.gov (United States)

    Narula, Chaitanya K; Allard, Lawrence F; Wu, Zili

    2017-07-24

    The ab initio density functional theoretical studies show that energetics favor CO oxidation on single Pd atoms supported on θ-alumina. The diffuse reflectance infra-red spectroscopy (DRIFTS) results show that carbonates are formed as intermediates when single supported Pd atoms are exposed to a gaseous mixture of CO + O2. The rapid agglomeration of Pd atoms under CO oxidation conditions even at 6 °C leads to the presence of Pd particles along with single atoms during CO oxidation experiments. Thus, the observed CO oxidation has contributions from both single Pd atoms and Pd particles.

  10. Noise reduction in muon tomography for detecting high density objects

    CERN Document Server

    Benettoni, M; Bonomi, G; Calvagno, G; Calvini, P; Checchia, P; Cortelazzo, G; Cossutta, L; Donzella, A; Furlan, M; Gonella, F; Pegoraro, M; Garola, A Rigoni; Ronchese, P; Squarcia, S; Subieta, M; Vanini, S; Viesti, G; Zanuttigh, P; Zenoni, A; Zumerle, G

    2013-01-01

    The muon tomography technique, based on multiple Coulomb scattering of cosmic ray muons, has been proposed as a tool to detect the presence of high density objects inside closed volumes. A new and innovative method is presented in this paper to handle the density fluctuations (noise) of reconstructed images, that are a known problem of this technique. The effectiveness of our method is evaluated using experimental data obtained with a muon tomography prototype located at Legnaro National Laboratories (LNL) of the Istituto Nazionale di Fisica Nucleare (INFN). The results reported in this paper, obtained with real cosmic ray data, show that with appropriate image filtering and muon momentum classification, the muon tomography technique can detect in short times high density materials, such as lead, when surrounded by light or medium density material. A comparison with algorithms published in literature is also presented.

  11. Noise reduction in muon tomography for detecting high density objects

    Science.gov (United States)

    Benettoni, M.; Bettella, G.; Bonomi, G.; Calvagno, G.; Calvini, P.; Checchia, P.; Cortelazzo, G.; Cossutta, L.; Donzella, A.; Furlan, M.; Gonella, F.; Pegoraro, M.; Rigoni Garola, A.; Ronchese, P.; Squarcia, S.; Subieta, M.; Vanini, S.; Viesti, G.; Zanuttigh, P.; Zenoni, A.; Zumerle, G.

    2013-12-01

    The muon tomography technique, based on multiple Coulomb scattering of cosmic ray muons, has been proposed as a tool to detect the presence of high density objects inside closed volumes. In this paper a new and innovative method is presented to handle the density fluctuations (noise) of reconstructed images, a well known problem of this technique. The effectiveness of our method is evaluated using experimental data obtained with a muon tomography prototype located at the Legnaro National Laboratories (LNL) of the Istituto Nazionale di Fisica Nucleare (INFN). The results reported in this paper, obtained with real cosmic ray data, show that with appropriate image filtering and muon momentum classification, the muon tomography technique can detect high density materials, such as lead, albeit surrounded by light or medium density material, in short times. A comparison with algorithms published in literature is also presented.

  12. High energy density interpenetrating networks from ionic networks and silicone

    DEFF Research Database (Denmark)

    Yu, Liyun; Madsen, Frederikke Bahrt; Hvilsted, Søren

    2015-01-01

    The energy density of dielectric elastomers (DEs) is sought increased for better exploitation of the DE technology since an increased energy density means that the driving voltage for a certain strain can be lowered in actuation mode or alternatively that more energy can be harvested in generator...... mode. One way to increase the energy density is to increase dielectric permittivity of the elastomer. A novel silicone elastomer system with high dielectric permittivity was prepared through the development of interpenetrating networks from ionically assembled silicone polymers and covalently...

  13. Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling.

    Science.gov (United States)

    Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero

    2017-08-01

    The possibility to determine electron-density distribution in crystals has been an enormous breakthrough, stimulated by a favourable combination of equipment for X-ray and neutron diffraction at low temperature, by the development of simplified, though accurate, electron-density models refined from the experimental data and by the progress in charge density analysis often in combination with theoretical work. Many years after the first successful charge density determination and analysis, scientists face new challenges, for example: (i) determination of the finer details of the electron-density distribution in the atomic cores, (ii) simultaneous refinement of electron charge and spin density or (iii) measuring crystals under perturbation. In this context, the possibility of obtaining experimental charge density at high pressure has recently been demonstrated [Casati et al. (2016). Nat. Commun. 7, 10901]. This paper reports on the necessities and pitfalls of this new challenge, focusing on the species syn-1,6:8,13-biscarbonyl[14]annulene. The experimental requirements, the expected data quality and data corrections are discussed in detail, including warnings about possible shortcomings. At the same time, new modelling techniques are proposed, which could enable specific information to be extracted, from the limited and less accurate observations, like the degree of localization of double bonds, which is fundamental to the scientific case under examination.

  14. Solid Oxide Electrolysis Cells: Degradation at High Current Densities

    DEFF Research Database (Denmark)

    Knibbe, Ruth; Traulsen, Marie Lund; Hauch, Anne;

    2010-01-01

    The degradation of Ni/yttria-stabilized zirconia (YSZ)-based solid oxide electrolysis cells operated at high current densities was studied. The degradation was examined at 850°C, at current densities of −1.0, −1.5, and −2.0 A/cm2, with a 50:50 (H2O:H2) gas supplied to the Ni/YSZ hydrogen electrode...

  15. BCS Theory of Hadronic Matter at High Densities

    DEFF Research Database (Denmark)

    Bohr, Henrik; Panda, Prafulla K.; Providencia, Constanca

    2012-01-01

    The equilibrium between the so-called 2SC and CFL phases of strange quark matter at high densities is investigated in the framework of a simple schematic model of the NJL type. Equal densities are assumed for quarks u, d and s. The 2SC phase is here described by a color-flavor symmetric state...... than is usual in NJL type models. This should be adequate if the relevant chemical potential does not exceed 0.6 GeV....

  16. Compact high-flux source of cold sodium atoms

    Science.gov (United States)

    Lamporesi, G.; Donadello, S.; Serafini, S.; Ferrari, G.

    2013-06-01

    We present a compact source of cold sodium atoms suitable for the production of quantum degenerate gases and versatile for a multi-species experiment. The magnetic field produced by permanent magnets allows to simultaneously realize a Zeeman slower and a two-dimensional magneto-optical trap (MOT) within an order of magnitude smaller length than standard sodium sources. We achieve an atomic flux exceeding 4 × 109 atoms/s loaded in a MOT, with a most probable longitudinal velocity of 20 m/s, and a brightness larger than 2.5 × 1012 atoms/s/sr. This atomic source allows us to produce pure Bose-Einstein condensates with more than 107 atoms and a background pressure limited lifetime of 5 min.

  17. High resolution adaptive imaging of a single atom

    CERN Document Server

    Wong-Campos, J D; Neyenhuis, B; Mizrahi, J; Monroe, C

    2015-01-01

    We report the optical imaging of a single atom with nanometer resolution using an adaptive optical alignment technique that is applicable to general optical microscopy. By decomposing the image of a single laser-cooled atom, we identify and correct optical aberrations in the system and realize an atomic position sensitivity of $\\approx$ 0.5 nm/$\\sqrt{\\text{Hz}}$ with a minimum uncertainty of 1.7 nm, allowing the direct imaging of atomic motion. This is the highest position sensitivity ever measured for an isolated atom, and opens up the possibility of performing out-of-focus 3D particle tracking, imaging of atoms in 3D optical lattices or sensing forces at the yoctonewton (10$^{-24}$ N) scale.

  18. Controlling interactions between highly magnetic atoms with Feshbach resonances.

    Science.gov (United States)

    Kotochigova, Svetlana

    2014-09-01

    This paper reviews current experimental and theoretical progress in the study of dipolar quantum gases of ground and meta-stable atoms with a large magnetic moment. We emphasize the anisotropic nature of Feshbach resonances due to coupling to fast-rotating resonant molecular states in ultracold s-wave collisions between magnetic atoms in external magnetic fields. The dramatic differences in the distribution of resonances of magnetic (7)S3 chromium and magnetic lanthanide atoms with a submerged 4f shell and non-zero electron angular momentum is analyzed. We focus on dysprosium and erbium as important experimental advances have been recently made to cool and create quantum-degenerate gases for these atoms. Finally, we describe progress in locating resonances in collisions of meta-stable magnetic atoms in electronic P-states with ground-state atoms, where an interplay between collisional anisotropies and spin-orbit coupling exists.

  19. Controlling interactions between highly-magnetic atoms with Feshbach resonances

    CERN Document Server

    Kotochigova, Svetlana

    2014-01-01

    This paper reviews current experimental and theoretical progress in the study of dipolar quantum gases of ground and meta-stable atoms with a large magnetic moment. We emphasize the anisotropic nature of Feshbach resonances due to coupling to fast-rotating resonant molecular states in ultracold s-wave collisions between magnetic atoms in external magnetic fields. The dramatic differences in the distribution of resonances of magnetic $^7$S$_3$ chromium and magnetic lanthanide atoms with a submerged 4f shell and non-zero electron angular momentum is analyzed. We focus on Dysprosium and Erbium as important experimental advances have been recently made to cool and create quantum-degenerate gases for these atoms. Finally, we describe progress in locating resonances in collisions of meta-stable magnetic atoms in electronic P states with ground-state atoms, where an interplay between collisional anisotropies and spin-orbit coupling exists.

  20. Mendelian Disorders of High-Density Lipoprotein Metabolism

    NARCIS (Netherlands)

    Oldoni, Federico; Sinke, Richard J.; Kuivenhoven, Jan Albert

    2014-01-01

    High-density lipoproteins (HDLs) are a highly heterogeneous and dynamic group of the smallest and densest lipoproteins present in the circulation. This review provides the current molecular insight into HDL metabolism led by articles describing mutations in genes that have a large affect on HDL chol

  1. Coating synthesis on dielectric substrates assisted by pulsed beams of high-energy gas atoms

    Science.gov (United States)

    Grigoriev, S. N.; Melnik, Yu A.; Metel, A. S.

    2017-05-01

    Titanium nitride and aluminum nitride coatings have been deposited on glass and aluminum oxide substrates in a flow of metal atoms accompanied by high-energy gas atoms. The metal atoms are produced due to sputtering of a flat rectangular magnetron target. The gas atoms with energy up to 25 keV are produced due to charge exchange collisions of ions extracted from the magnetron discharge plasma and accelerated by high-voltage pulses applied to a flat grid parallel to the target. The metal atoms pass through the grid and deposit on the substrate. Conjunction of their trajectories with those of gas atoms bombarding the growing coating enables the coating synthesis on complex-shape dielectric products planetary rotating inside the vacuum chamber. Mixing high-energy gas atoms of the coating and substrate atoms substantially improves the coating adhesion.

  2. Probing the Physical Conditions of Atomic Gas at High Redshift

    CERN Document Server

    Neeleman, Marcel; Wolfe, Arthur M

    2014-01-01

    A new method is used to measure the physical conditions of the gas in damped Lyman-alpha systems (DLAs). Using high resolution absorption spectra of a sample of 80 DLAs, we are able to measure the ratio of the upper to lower fine-structure levels of the ground state of C II and Si II. These ratios are determined solely by the physical conditions of the gas. We explore the allowed physical parameter space using a Monte Carlo Markov Chain method to constrain simultaneously the temperature, neutral hydrogen density, and electron density of each DLA. The results indicate that at least 5 % of all DLAs have the bulk of their gas in a dense, cold phase with typical densities of ~100 cm-3 and temperatures below 500 K. We further find that the typical pressure of DLAs in our sample is log(P/k) = 3.4 [K cm-3], which is comparable to the pressure of the local interstellar medium (ISM), and that the components containing the bulk of the neutral gas can be quite small with absorption sizes as small as a few parsec. We sho...

  3. Quark matter at high density based on an extended confined isospin-density-dependent mass model

    Science.gov (United States)

    Qauli, A. I.; Sulaksono, A.

    2016-01-01

    We investigate the effect of the inclusion of relativistic Coulomb terms in a confined-isospin-density-dependent-mass (CIDDM) model of strange quark matter (SQM). We found that if we include the Coulomb term in scalar density form, the SQM equation of state (EOS) at high densities is stiffer but if we include the Coulomb term in vector density form it is softer than that of the standard CIDDM model. We also investigate systematically the role of each term of the extended CIDDM model. Compared with what was reported by Chu and Chen [Astrophys. J. 780, 135 (2014)], we found the stiffness of SQM EOS is controlled by the interplay among the oscillator harmonic, isospin asymmetry and Coulomb contributions depending on the parameter's range of these terms. We have found that the absolute stable condition of SQM and the mass of 2 M⊙ pulsars can constrain the parameter of oscillator harmonic κ1≈0.53 in the case the Coulomb term is excluded. If the Coulomb term is included, for the models with their parameters are consistent with SQM absolute stability condition, the 2.0 M⊙ constraint more prefers the maximum mass prediction of the model with the scalar Coulomb term than that of the model with the vector Coulomb term. On the contrary, the high densities EOS predicted by the model with the vector Coulomb is more compatible with the recent perturbative quantum chromodynamics result [1] than that predicted by the model with the scalar Coulomb. Furthermore, we also observed the quark composition in a very high density region depends quite sensitively on the kind of Coulomb term used.

  4. QED corrections to atomic wavefunctions in highly charged ions

    Energy Technology Data Exchange (ETDEWEB)

    Holmberg, Johan

    2015-11-18

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

  5. High Gradient Accelerator Cavities Using Atomic Layer Deposition

    Energy Technology Data Exchange (ETDEWEB)

    Ives, Robert Lawrence [Calabazas Creek Research, Inc., San Mateo, CA (United States); Parsons, Gregory [North Carolina State Univ., Raleigh, NC (United States); Williams, Philip [North Carolina State Univ., Raleigh, NC (United States); Oldham, Christopher [North Carolina State Univ., Raleigh, NC (United States); Mundy, Zach [North Carolina State Univ., Raleigh, NC (United States); Dolgashev, Valery [SLAC National Accelerator Lab., Menlo Park, CA (United States)

    2014-12-09

    In the Phase I program, Calabazas Creek Research, Inc. (CCR), in collaboration with North Carolina State University (NCSU), fabricated copper accelerator cavities and used Atomic Layer Deposition (ALD) to apply thin metal coatings of tungsten and platinum. It was hypothesized that a tungsten coating would provide a robust surface more resistant to arcing and arc damage. The platinum coating was predicted to reduce processing time by inhibiting oxides that form on copper surfaces soon after machining. Two sets of cavity parts were fabricated. One was coated with 35 nm of tungsten, and the other with approximately 10 nm of platinum. Only the platinum cavity parts could be high power tested during the Phase I program due to schedule and funding constraints. The platinum coated cavity exhibit poor performance when compared with pure copper cavities. Not only did arcing occur at lower power levels, but the processing time was actually longer. There were several issues that contributed to the poor performance. First, machining of the base copper cavity parts failed to achieve the quality and cleanliness standards specified to SLAC National Accelerator Center. Secondly, the ALD facilities were not configured to provide the high levels of cleanliness required. Finally, the nanometer coating applied was likely far too thin to provide the performance required. The coating was ablated or peeled from the surface in regions of high fields. It was concluded that the current ALD process could not provide improved performance over cavities produced at national laboratories using dedicated facilities.

  6. Fast and accurate conversion of atomic models into electron density maps

    Directory of Open Access Journals (Sweden)

    Carlos O.S. Sorzano

    2015-03-01

    Full Text Available New image processing methodologies and algorithms have greatly contributed to the signi cant progress in three-dimensional electron microscopy (3DEM of biological complexes we have seen over the last decades. Naturally, the availability of accurate procedures for the objective testing of new algorithms is a crucial requirement for the further advancement of the eld. A good and accepted testing work ow involves the generation of realistic 3DEM-like maps of biological macromolecules from which some measure of ground truth can be derived, ideally because their 3D atomic structure is already known. In this work we propose a very accurate generation of maps using atomic form factors for electron scattering. We thoroughly review current approaches in the eld, quantitatively demonstrating the bene ts of the new methodology. Additionally, we study a concrete example of the use of this approach for hypothesis testing in 3D Electron Microscopy.

  7. Tomography of atomic number and density of materials using dual-energy imaging and the Alvarez and Macovski attenuation model

    Science.gov (United States)

    Paziresh, M.; Kingston, A. M.; Latham, S. J.; Fullagar, W. K.; Myers, G. M.

    2016-06-01

    Dual-energy computed tomography and the Alvarez and Macovski [Phys. Med. Biol. 21, 733 (1976)] transmitted intensity (AMTI) model were used in this study to estimate the maps of density (ρ) and atomic number (Z) of mineralogical samples. In this method, the attenuation coefficients are represented [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)] in the form of the two most important interactions of X-rays with atoms that is, photoelectric absorption (PE) and Compton scattering (CS). This enables material discrimination as PE and CS are, respectively, dependent on the atomic number (Z) and density (ρ) of materials [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)]. Dual-energy imaging is able to identify sample materials even if the materials have similar attenuation coefficients at single-energy spectrum. We use the full model rather than applying one of several applied simplified forms [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976); Siddiqui et al., SPE Annual Technical Conference and Exhibition (Society of Petroleum Engineers, 2004); Derzhi, U.S. patent application 13/527,660 (2012); Heismann et al., J. Appl. Phys. 94, 2073-2079 (2003); Park and Kim, J. Korean Phys. Soc. 59, 2709 (2011); Abudurexiti et al., Radiol. Phys. Technol. 3, 127-135 (2010); and Kaewkhao et al., J. Quant. Spectrosc. Radiat. Transfer 109, 1260-1265 (2008)]. This paper describes the tomographic reconstruction of ρ and Z maps of mineralogical samples using the AMTI model. The full model requires precise knowledge of the X-ray energy spectra and calibration of PE and CS constants and exponents of atomic number and energy that were estimated based on fits to simulations and calibration measurements. The estimated ρ and Z images of the samples used in this paper yield average relative errors of 2.62% and 1.19% and maximum relative errors of 2.64% and 7.85%, respectively. Furthermore, we demonstrate that the method accounts for the beam hardening effect in density (ρ) and

  8. High resolution atomic force microscopy of double-stranded RNA

    Science.gov (United States)

    Ares, Pablo; Fuentes-Perez, Maria Eugenia; Herrero-Galán, Elías; Valpuesta, José M.; Gil, Adriana; Gomez-Herrero, Julio; Moreno-Herrero, Fernando

    2016-06-01

    Double-stranded (ds) RNA mediates the suppression of specific gene expression, it is the genetic material of a number of viruses, and a key activator of the innate immune response against viral infections. The ever increasing list of roles played by dsRNA in the cell and its potential biotechnological applications over the last decade has raised an interest for the characterization of its mechanical properties and structure, and that includes approaches using Atomic Force Microscopy (AFM) and other single-molecule techniques. Recent reports have resolved the structure of dsDNA with AFM at unprecedented resolution. However, an equivalent study with dsRNA is still lacking. Here, we have visualized the double helix of dsRNA under near-physiological conditions and at sufficient resolution to resolve the A-form sub-helical pitch periodicity. We have employed different high-sensitive force-detection methods and obtained images with similar spatial resolution. Therefore, we show here that the limiting factors for high-resolution AFM imaging of soft materials in liquid medium are, rather than the imaging mode, the force between the tip and the sample and the sharpness of the tip apex.Double-stranded (ds) RNA mediates the suppression of specific gene expression, it is the genetic material of a number of viruses, and a key activator of the innate immune response against viral infections. The ever increasing list of roles played by dsRNA in the cell and its potential biotechnological applications over the last decade has raised an interest for the characterization of its mechanical properties and structure, and that includes approaches using Atomic Force Microscopy (AFM) and other single-molecule techniques. Recent reports have resolved the structure of dsDNA with AFM at unprecedented resolution. However, an equivalent study with dsRNA is still lacking. Here, we have visualized the double helix of dsRNA under near-physiological conditions and at sufficient resolution to

  9. High-density turbidity currents: Are they sandy debris flows?

    Energy Technology Data Exchange (ETDEWEB)

    Shanmugam, G. [Mobil Exploration and Producing Technical Center, Dallas, TX (United States)

    1996-01-01

    Conventionally, turbidity currents are considered as fluidal flows in which sediment is supported by fluid turbulence, whereas debris flows are plastic flows in which sediment is supported by matrix strength, dispersive pressure, and buoyant lift. The concept of high-density turbidity current refers to high-concentration, commonly non-turbulent, flows of fluids in which sediment is supported mainly by matrix strength, dispersive pressure, and buoyant lift. The conventional wisdom that traction carpets with entrained turbulent clouds on top represent high-density turbidity currents is a misnomer because traction carpets are neither fluidal nor turbulent. Debris flows may also have entrained turbulent clouds on top. The traction carpet/debris flow and the overriding turbulent clouds are two separate entities in terms of flow rheology and sediment-support mechanism. In experimental and theoretical studies, which has linked massive sands and floating clasts to high-density turbidity currents, the term high-density turbidity current has actually been used for laminar flows. In alleviating this conceptual problem, sandy debris flow is suggested as a substitute for high-density turbidity current. Sandy debris flows represent a continuous spectrum of processes between cohesive and cohesionless debris flows. Commonly they are rheologically plastic. They may occur with or without entrained turbulent clouds on top. Their sediment-support mechanisms include matrix strength, dispersive pressure, and buoyant lift. They are characterized by laminar flow conditions, a moderate to high grain concentration, and a low to moderate mud content. Although flows evolve and transform during the course of transport in density-stratified flows, the preserved features in a deposit are useful to decipher only the final stages of deposition. At present, there are no established criteria to decipher transport mechanism from the depositional record.

  10. Density and glass forming ability in amorphous atomic alloys: The role of the particle softness

    Science.gov (United States)

    Douglass, Ian; Hudson, Toby; Harrowell, Peter

    2016-04-01

    A key property of glass forming alloys, the anomalously small volume difference with respect to the crystal, is shown to arise as a direct consequence of the soft repulsive potentials between metals. This feature of the inter-atomic potential is demonstrated to be responsible for a significant component of the glass forming ability of alloys due to the decrease in the enthalpy of fusion and the associated depression of the freezing point.

  11. Development of spherical fine powders by high-pressure water atomization using swirl water jet; Senkaisui jet wo mochiita koatsusui atomize ni yoru kyujo bifun no kaihatsu

    Energy Technology Data Exchange (ETDEWEB)

    Kikukawa, M.; Matsumoto, S.; Inaba, T.; Iwatsu, O.; Takeda, T. [Fukuda Metal Foil and Powder Co. Ltd., Kyoto (Japan)

    2000-05-15

    In order to obtain spherical fine powders, a new high-pressure water atomization method using swirl water jet was developed. In this paper the effects of jet swirl angle ({omega}) upon the properties of powders were investigated. Cu-10 mass%Sn alloy was atomized by this method at the constant water pressure of 83.3 MPa and constant metal orifice diameter of 4mm, while {omega} was varied from 0 to 0.18 rad. Median diameter of the powder by the laser diffraction method (D{sub 50}) decreased from 12.5 {mu}m to 7.5{mu}m with increasing {omega}, and this corresponded to Fisher average diameter (D{sub FS}) at about w=0.18 rad. The apparent and tap density of the powder increased about 1 and 1.5 Mg/m{sup 3} respectively, and the particle shape observed by SEM became spherical with increasing {omega}. (author)

  12. A high-pressure atomic force microscope for imaging in supercritical carbon dioxide

    Energy Technology Data Exchange (ETDEWEB)

    Lea, A. S.; Higgins, S. R.; Knauss, K. G.; Rosso, K. M.

    2011-01-01

    A high-pressure atomic force microscope(AFM) that enables in situ, atomic scale measurements of topography of solid surfaces in contact with supercritical CO2 (scCO2) fluids has been developed. This apparatus overcomes the pressure limitations of the hydrothermal AFM and is designed to handle pressures up to 100 atm at temperatures up to ~350 K. A standard optically-based cantilever deflection detection system was chosen. When imaging in compressible supercritical fluids such as scCO2, precise control of pressure and temperature in the fluid cell is the primary technical challenge. Noise levels and imaging resolution depend on minimization of fluid density fluctuations that change the fluidrefractive index and hence the laser path. We demonstrate with our apparatus in situ atomic scale imaging of a calcite (CaCO3) mineral surface in scCO2; both single, monatomic steps and dynamic processes occurring on the (101¯4) surface are presented. Finally, this new AFM provides unprecedented in situ access to interfacial phenomena at solid–fluid interfaces under pressure.

  13. High density data storage principle, technology, and materials

    CERN Document Server

    Zhu, Daoben

    2009-01-01

    The explosive increase in information and the miniaturization of electronic devices demand new recording technologies and materials that combine high density, fast response, long retention time and rewriting capability. As predicted, the current silicon-based computer circuits are reaching their physical limits. Further miniaturization of the electronic components and increase in data storage density are vital for the next generation of IT equipment such as ultra high-speed mobile computing, communication devices and sophisticated sensors. This original book presents a comprehensive introduction to the significant research achievements on high-density data storage from the aspects of recording mechanisms, materials and fabrication technologies, which are promising for overcoming the physical limits of current data storage systems. The book serves as an useful guide for the development of optimized materials, technologies and device structures for future information storage, and will lead readers to the fascin...

  14. Formation and Physical Properties of h-BN Atomic Layers: A First-Principles Density-Functional Study

    Directory of Open Access Journals (Sweden)

    Yoshitaka Fujimoto

    2017-01-01

    Full Text Available Hexagonal boron nitride (h-BN atomic layers have attracted much attention as a potential device material for future nanoelectronics, optoelectronics, and spintronics applications. This review aims to describe the recent works of the first-principles density-functional study on h-BN layers. We show physical properties induced by introduction of various kinds of defects in h-BN layers. We further discuss the relationship among the defect size, the strain, and the magnetic as well as the electronic properties.

  15. A Method of Inversing the Peak Density of Atomic Oxygen Vertical Distribution in the MLT Region From the OI (557.7nm) Night Airglow Intensity

    Institute of Scientific and Technical Information of China (English)

    H. Gao; J.Y. Xu; W. Yuan

    2005-01-01

    In this paper, using the MSISE-90 model as the reference atmosphere, we discuss the feasibility and method of deducing the peak densities of the undisturbed atomic oxygen profiles in the MLT region (the mesosphere and lower thermosphere region) from OI (557.7 nm) night airglow intersities. The peak densities for different seasons, latitudes and longitudes are deduced from OI (557.7nm) airglow intensities through this expression. We analyze the features of inversion relative errors and discuss the influence of the variations in temperature on inversion errors. The results indicate that all inversion errors are less than 5% except for those at high altitudes in the summer hemisphere. And the impact of the variations in temperature on errors is not significant.

  16. On the effective atomic number and electron density: A comprehensive set of formulas for all types of materials and energies above 1 keV

    DEFF Research Database (Denmark)

    Manohara, S.R.; Hanagodimath, S.M.; Thind, K.S.;

    2008-01-01

    A comprehensive and consistent set of formulas is given for calculating the effective atomic number and electron density for all types of materials and for all photon energies greater than 1 keV. The are derived from first principles using photon interaction cross sections of the constituent atoms...

  17. High-resolution adaptive imaging of a single atom

    Science.gov (United States)

    Wong-Campos, J. D.; Johnson, K. G.; Neyenhuis, B.; Mizrahi, J.; Monroe, C.

    2016-09-01

    Optical imaging systems are used extensively in the life and physical sciences because of their ability to non-invasively capture details on the microscopic and nanoscopic scales. Such systems are often limited by source or detector noise, image distortions and human operator misjudgement. Here, we report a general, quantitative method to analyse and correct these errors. We use this method to identify and correct optical aberrations in an imaging system for single atoms and realize an atomic position sensitivity of ˜0.5 nm Hz-1/2 with a minimum uncertainty of 1.7 nm, allowing the direct imaging of atomic motion. This is the highest position sensitivity ever measured for an isolated atom and opens up the possibility of performing out-of-focus three-dimensional particle tracking, imaging of atoms in three-dimensional optical lattices or sensing forces at the yoctonewton (10-24 N) scale.

  18. Absorption Measurement of Zn Atom Density during ICP-assisted Magnetron Sputter-deposition of Al-doped ZnO Thin Films

    OpenAIRE

    2009-01-01

    This paper reports the outlines of hollow cathode (HCD) lamp absorption system for the density measurement of sputtered metal atoms in the inductively coupled plasma (ICP) assisted sputter-deposition process of Al doped ZnO thin films. As a result, absorbance of about 6.5% was obtained, which corresponds to the Zn atom density of 1.5×1012 cm-3.

  19. Temperature dependence of viscosity and density of viscous liquids determined from thermal noise spectra of uncalibrated atomic force microscope cantilevers.

    Science.gov (United States)

    McLoughlin, Neal; Lee, Stephen L; Hähner, Georg

    2007-08-01

    We demonstrate that the thermal response of uncalibrated atomic force microscope cantilevers can be used to extract the density and the viscosity of viscous liquids with good accuracy. Temperature dependent thermal noise spectra were measured in water/poly(ethylene glycol) mixtures. Empirical parameters characteristic of the resonance behavior of the system were extracted from data recorded for one of the solutions at room temperature. These parameters were then employed to determine both viscosity and density values of the solutions simultaneously at different temperatures. In addition, activation energies for viscous flow were determined from the viscosity values obtained. The method presented is both fast and reliable and has the potential to be applied in connection with microfluidic systems, making macroscopic amounts of liquid and separate measurements with a viscometer and a densimeter redundant.

  20. INVESTIGATION INTO THE MECHANISMS OF TISSUE ATOMIZATION BY HIGH INTENSITY FOCUSED ULTRASOUND

    OpenAIRE

    Simon, Julianna C.; Sapozhnikov, Oleg A.; Wang, Yak-Nam; Khokhlova, Vera A.; Crum, Lawrence A.; Bailey, Michael R.

    2015-01-01

    Ultrasonic atomization, or the emission of a fog of droplets, was recently proposed to explain tissue fractionation in boiling histotripsy. However, even though liquid atomization has been studied extensively, the mechanisms of tissue atomization remain unclear. In this paper, high-speed photography and overpressure were used to evaluate the role of bubbles in tissue atomization. As the static pressure increased, the degree of fractionation decreased, and the ex vivo tissue became thermally d...

  1. Study of adiabatic connection in density functional theory with an accurate wavefunction for 2-electron atoms

    CERN Document Server

    Chauhan, Rabeet Singh

    2016-01-01

    Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive ion and show that the ionization-potential of these systems remains unchanged with respect to the strength parameter for e-e interaction. Furthermore, using total energies of these systems as a function of strength parameter, we provide a new perspective into a variety of hybrid functionals.

  2. High density operation for reactor-relevant power exhaust

    Science.gov (United States)

    Wischmeier, M.

    2015-08-01

    With increasing size of a tokamak device and associated fusion power gain an increasing power flux density towards the divertor needs to be handled. A solution for handling this power flux is crucial for a safe and economic operation. Using purely geometric arguments in an ITER-like divertor this power flux can be reduced by approximately a factor 100. Based on a conservative extrapolation of current technology for an integrated engineering approach to remove power deposited on plasma facing components a further reduction of the power flux density via volumetric processes in the plasma by up to a factor of 50 is required. Our current ability to interpret existing power exhaust scenarios using numerical transport codes is analyzed and an operational scenario as a potential solution for ITER like divertors under high density and highly radiating reactor-relevant conditions is presented. Alternative concepts for risk mitigation as well as strategies for moving forward are outlined.

  3. Origins and Impacts of High-Density Symmetry Energy

    CERN Document Server

    Li, Bao-An

    2016-01-01

    What is nuclear symmetry energy? Why is it important? What do we know about it? Why is it so uncertain especially at high densities? Can the total symmetry energy or its kinetic part be negative? What are the effects of three-body and/or tensor force on symmetry energy? How can we probe the density dependence of nuclear symmetry energy with terrestrial nuclear experiments? What observables of heavy-ion reactions are sensitive to the high-density behavior of nuclear symmetry energy? How does the symmetry energy affect properties of neutron stars, gravitational waves and our understanding about the nature of strong-field gravity? In this lecture, we try to answer these questions as best as we can based on some of our recent work and/or understanding of research done by others. This note summarizes the main points of the lecture.

  4. Preparation of spherical cobalt carbonate powder with high tap density

    Institute of Scientific and Technical Information of China (English)

    XIAO Jin; WANG Jian-feng; LIU Yong-dong; LI Jie; LIU Ye-xiang

    2006-01-01

    Spherical cobalt carbonate with high tap density, good crystallization and uniform particle size was prepared by controlled chemical crystal method using cobalt chloride and ammonium bicarbonate as cobalt source and precipitator. The effects of pH value and reaction time on crystallization and physical properties of cobalt carbonate were studied. The results show that the key factors influencing the preparation process of spherical cobalt carbonate with high tap density and good crystallization are how to control pH value (7.25 ± 0.05) and keep some reaction time (about 10 h). Co4O3 was prepared by sintering spherical morphology CoCO3 samples at varied temperatures. The results show that as the decomposition temperature increases, the as-obtained Co4O3 products with porous structure transform into polyhedral structure with glazed surface, and simultaneously the cobalt content and tap density increase. However, the specific surface area shows a trend of decrease.

  5. Voltage-pulsed and laser-pulsed atom probe tomography of a multiphase high-strength low-carbon steel.

    Science.gov (United States)

    Mulholland, Michael D; Seidman, David N

    2011-12-01

    The differences in artifacts associated with voltage-pulsed and laser-pulsed (wavelength = 532 or 355 nm) atom-probe tomographic (APT) analyses of nanoscale precipitation in a high-strength low-carbon steel are assessed using a local-electrode atom-probe tomograph. It is found that the interfacial width of nanoscale Cu precipitates increases with increasing specimen apex temperatures induced by higher laser pulse energies (0.6-2 nJ pulse(-1) at a wavelength of 532 nm). This effect is probably due to surface diffusion of Cu atoms. Increasing the specimen apex temperature by using pulse energies up to 2 nJ pulse(-1) at a wavelength of 532 nm is also found to increase the severity of the local magnification effect for nanoscale M2C metal carbide precipitates, which is indicated by a decrease of the local atomic density inside the carbides from 68 ± 6 nm(-3) (voltage pulsing) to as small as 3.5 ± 0.8 nm(-3). Methods are proposed to solve these problems based on comparisons with the results obtained from voltage-pulsed APT experiments. Essentially, application of the Cu precipitate compositions and local atomic density of M2C metal carbide precipitates measured by voltage-pulsed APT to 532 or 355 nm wavelength laser-pulsed data permits correct quantification of precipitation.

  6. Atomic layer deposition of diisopropylaminosilane on WO3(001) and W(110): a density functional theory study.

    Science.gov (United States)

    Lee, Kyungtae; Lee, Woojin; Lee, Hyo Sug; Shin, Jaikwang; Park, Jieun; Lee, Seongsuk; Choi, Samjong; Kim, Sueryeon; Kim, Jinseong; Shim, Youngseon

    2016-10-26

    The decomposition reactions of the Si precursor, diisopropylaminosilane (DIPAS), on W(110) and hydroxylated WO3(001) surfaces are investigated to elucidate the initial reaction mechanism of the atomic layer deposition (ALD) process using density functional theory (DFT) calculations combined with ab initio molecular dynamics (AIMD) simulations. The decomposition reaction of DIPAS on WO3(001) consists of two steps: Si-N dissociative chemisorption and decomposition of SiH3*. It is found that the Si-N bond cleavage of DIPAS is facile on WO3(001) due to hydrogen bonding between the surface OH group and the N atom of DIPAS. The rate-determining step of DIPAS decomposition on WO3(001) is found to be the Si-H dissociation reaction of the SiH3* reaction intermediate which has an activation barrier of 1.19 eV. On the contrary, sequential Si-H dissociation reactions first occur on W(110) and then the Si-N dissociation reaction of the C5H7NSi* reaction intermediate is found to be the rate-determining step, which has an activation barrier of 1.06 eV. As a result, the final products in the DIPAS decomposition reaction on WO3(001) are Si* and SiH*, whereas Si* atoms remain with carbon impurities on W(110), which imply that the hydroxylated WO3 surface is more efficient for the ALD process.

  7. Density-matrix-functional calculations for matter in strong magnetic fields: Ground states of heavy atoms

    DEFF Research Database (Denmark)

    Johnsen, Kristinn; Yngvason, Jakob

    1996-01-01

    and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...

  8. Atomic force spectroscopy and density-functional study of graphene corrugation on Ru(0001)

    Science.gov (United States)

    Voloshina, Elena; Dedkov, Yuriy

    2016-06-01

    Graphene, the thinnest material in the world, can form moiré structures on different substrates, including graphite, h -BN, or metal surfaces. In such systems, the structure of graphene, i.e., its corrugation, as well as its electronic and elastic properties, are defined by the combination of the system geometry and local interaction strength at the interface. The corrugation in such structures on metals is heavily extracted from diffraction or local probe microscopy experiments, and it can be obtained only via comparison with theoretical data, which usually simulate the experimental findings. Here we show that graphene corrugation on metals can be measured directly employing atomic force spectroscopy, and the obtained value coincides with state-of-the-art theoretical results. The presented results demonstrate an unexpected space selectivity for the Δ f (z ) signal in the atomic force spectroscopy in the moiré graphene lattice on Ru(0001), which is explained by the different response of the graphene layer on the indentation process. We also address the elastic reaction of the formed graphene nanodoms on the indentation process by the scanning tip that is important for the modeling and fabrication of graphene-based nanoresonators on the nanoscale.

  9. Atomic fluorescence study of high temperature aerodynamic levitation

    Science.gov (United States)

    Nordine, P. C.; Schiffman, R. A.; Sethi, D. S.

    1982-01-01

    Ultraviolet laser induced atomic fluorescence has been used to characterize supersonic jet aerodynamic levitation experiments. The levitated specimen was a 0.4 cm sapphire sphere that was separately heated at temperatures up to 2327 K by an infrared laser. The supersonic jet expansion and thermal gradients in the specimen wake were studied by measuring spatial variations in the concentration of atomic Hg added to the levitating argon gas stream. Further applications of atomic fluorescence in containerless experiments, such as ideal gas fluorescence thermometry and containerless process control are discussed.

  10. Determination of total mass attenuation coefficients, effective atomic numbers and electron densities for different shielding materials used in radiation protection

    Energy Technology Data Exchange (ETDEWEB)

    Almeida J, A. T. [FUNDACENTRO, Centro Regional de Minas Gerais, Brazilian Institute for Safety and Health at Work, Belo Horizonte, 30180-100 Minas Gerais (Brazil); Nogueira, M. S. [Center of Development of Nuclear Technology / CNEN, Av. Pte. Antonio Carlos 6627, 31270-901 Belo Horizonte, Minas Gerais (Brazil); Santos, M. A. P., E-mail: mnogue@cdtn.br [Regional Center for Nuclear Science / CNEN, 50.740-540 Recife, Pernambuco (Brazil)

    2015-10-15

    Full text: In this paper, the interaction of X-rays with some shielding materials has been studied for materials containing different amounts of barite and aggregates. The total mass attenuation coefficient (μ{sub t}) for three shielding materials has been calculated by using WinXCOM program in the energy range from RQR qualities (RQR-4, RQR-6, RQR-9, and RQR-10). They were: cream barite (density 2.99 g/cm{sup 3} collected in the State of Sao Paulo), purple barite (density 2.95 g/cm{sup 3} collected in the State of Bahia) and white barite (density 3.10 g/cm{sup 3} collected in the State of Paraiba). The chemical analysis was carried out by an X-ray fluorescence spectrometer model EDX-720, through dispersive energy. The six elements of the higher concentration found in the sample and analyzed by Spectrophotometry of Energy Dispersive X-ray for the samples were Ba(60.9% - white barite), Ca(17,92% - cream barite), Ce(3,60% - white barite), Fe(17,16% - purple barite), S(12,11% - white barite) and Si(29,61% - purple barite). Also, the effective atomic number (Z{sub eff}) and the effective electron density (N{sub eff}) were calculated using the values of the total mass attenuation coefficient. The dependence of these parameters on the incident photon energy and the chemical composition has been examined. (Author)

  11. Simulation of the atomic and ionic densities in the ionization layer of a plasma arc with a binary cathode

    Energy Technology Data Exchange (ETDEWEB)

    Ortega, D; Marin, J A Sillero; Munoz-Serrano, E; Casado, E, E-mail: f92orhed@uco.e [Departamento de Fisica, Universidad de Cordoba, 14071 Cordoba (Spain)

    2009-04-21

    A physical model was developed to study the behaviour of the cathode material evaporated from a thoriated tungsten cathode of an atmospheric-pressure argon plasma arc. The densities of tungsten and thorium atoms and ions in the ionization layer were obtained, and the influence of the different physical processes on the evaporated cathode material was established. It was found that almost all of the neutral atoms evaporated from the cathode are ionized near the beginning of the ionization layer, i.e. near the boundary between the sheath and the ionization layer. Thorium ions are concentrated in a 4 {mu}m region near the beginning of this layer, while tungsten ions are found in a region of 9 {mu}m. The contribution of the electric force to the velocity of ions is the dominant contribution only near the beginning of the ionization layer. At a distance from the interface between the sheath and the ionization layer greater than 3.8 {mu}m in the case of thorium ions, and greater than 5 {mu}m in the case of tungsten ions, the contributions of the density gradient forces and the frictional forces are more important than the electric force contribution.

  12. Correlation of film density and wet etch rate in hydrofluoric acid of plasma enhanced atomic layer deposited silicon nitride

    Science.gov (United States)

    Provine, J.; Schindler, Peter; Kim, Yongmin; Walch, Steve P.; Kim, Hyo Jin; Kim, Ki-Hyun; Prinz, Fritz B.

    2016-06-01

    The continued scaling in transistors and memory elements has necessitated the development of atomic layer deposition (ALD) of silicon nitride (SiNx), particularly for use a low k dielectric spacer. One of the key material properties needed for SiNx films is a low wet etch rate (WER) in hydrofluoric (HF) acid. In this work, we report on the evaluation of multiple precursors for plasma enhanced atomic layer deposition (PEALD) of SiNx and evaluate the film's WER in 100:1 dilutions of HF in H2O. The remote plasma capability available in PEALD, enabled controlling the density of the SiNx film. Namely, prolonged plasma exposure made films denser which corresponded to lower WER in a systematic fashion. We determined that there is a strong correlation between WER and the density of the film that extends across multiple precursors, PEALD reactors, and a variety of process conditions. Limiting all steps in the deposition to a maximum temperature of 350 °C, it was shown to be possible to achieve a WER in PEALD SiNx of 6.1 Å/min, which is similar to WER of SiNx from LPCVD reactions at 850 °C.

  13. Correlation of film density and wet etch rate in hydrofluoric acid of plasma enhanced atomic layer deposited silicon nitride

    Energy Technology Data Exchange (ETDEWEB)

    Provine, J., E-mail: jprovine@stanford.edu; Schindler, Peter; Kim, Yongmin; Walch, Steve P.; Kim, Hyo Jin [Department of Mechanical Engineering, Stanford University, Stanford, California 94305 (United States); Kim, Ki-Hyun [Manufacturing Technology Center, Samsung Electronics, Suwon, Gyeonggi-Do (Korea, Republic of); Prinz, Fritz B. [Department of Mechanical Engineering, Stanford University, Stanford, California 94305 (United States); Department of Materials Science and Engineering, Stanford University, Stanford, California 94305 (United States)

    2016-06-15

    The continued scaling in transistors and memory elements has necessitated the development of atomic layer deposition (ALD) of silicon nitride (SiN{sub x}), particularly for use a low k dielectric spacer. One of the key material properties needed for SiN{sub x} films is a low wet etch rate (WER) in hydrofluoric (HF) acid. In this work, we report on the evaluation of multiple precursors for plasma enhanced atomic layer deposition (PEALD) of SiN{sub x} and evaluate the film’s WER in 100:1 dilutions of HF in H{sub 2}O. The remote plasma capability available in PEALD, enabled controlling the density of the SiN{sub x} film. Namely, prolonged plasma exposure made films denser which corresponded to lower WER in a systematic fashion. We determined that there is a strong correlation between WER and the density of the film that extends across multiple precursors, PEALD reactors, and a variety of process conditions. Limiting all steps in the deposition to a maximum temperature of 350 °C, it was shown to be possible to achieve a WER in PEALD SiN{sub x} of 6.1 Å/min, which is similar to WER of SiN{sub x} from LPCVD reactions at 850 °C.

  14. The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory.

    Science.gov (United States)

    Skachkov, Dmitry; Krykunov, Mykhaylo; Kadantsev, Eugene; Ziegler, Tom

    2010-05-11

    We present here a method that can calculate NMR shielding tensors from first principles for systems with translational invariance. Our approach is based on Kohn-Sham density functional theory and gauge-including atomic orbitals. Our scheme determines the shielding tensor as the second derivative of the total electronic energy with respect to an external magnetic field and a nuclear magnetic moment. The induced current density due to a periodic perturbation from nuclear magnetic moments is obtained through numerical differentiation, whereas the influence of the responding perturbation in terms of the external magnetic field is evaluated analytically. The method is implemented into the periodic program BAND. It employs a Bloch basis set made up of Slater-type or numeric atomic orbitals and represents the Kohn-Sham potential fully without the use of effective core potentials. Results from calculations of NMR shielding constants based on the present approach are presented for isolated molecules as well as systems with one-, two- and three-dimensional periodicity. The reported values are compared to experiment and results from calculations on cluster models.

  15. Correlation of film density and wet etch rate in hydrofluoric acid of plasma enhanced atomic layer deposited silicon nitride

    Directory of Open Access Journals (Sweden)

    J. Provine

    2016-06-01

    Full Text Available The continued scaling in transistors and memory elements has necessitated the development of atomic layer deposition (ALD of silicon nitride (SiNx, particularly for use a low k dielectric spacer. One of the key material properties needed for SiNx films is a low wet etch rate (WER in hydrofluoric (HF acid. In this work, we report on the evaluation of multiple precursors for plasma enhanced atomic layer deposition (PEALD of SiNx and evaluate the film’s WER in 100:1 dilutions of HF in H2O. The remote plasma capability available in PEALD, enabled controlling the density of the SiNx film. Namely, prolonged plasma exposure made films denser which corresponded to lower WER in a systematic fashion. We determined that there is a strong correlation between WER and the density of the film that extends across multiple precursors, PEALD reactors, and a variety of process conditions. Limiting all steps in the deposition to a maximum temperature of 350 °C, it was shown to be possible to achieve a WER in PEALD SiNx of 6.1 Å/min, which is similar to WER of SiNx from LPCVD reactions at 850 °C.

  16. Theoretical Study on the High Energy Density Compound Hexanitrohexaazatricyclotetradecanedifuroxan

    Institute of Scientific and Technical Information of China (English)

    QIU Ling; XIAO He-Ming; ZHU Wei-Hua; JU Xue-Hai; GONG Xue-Dong

    2006-01-01

    Density functional theory (DFT) has been employed to study the molecular geometries, electronic structures,infrared (IR) spectra, and thermodynamic properties of the high energy density compound hexanitrohexaazatricyclotetradecanedifuroxan (HHTTD) at the B3LYP/6-31G** level of theory. The calculated results showthattherearefourconformationalisomers (a, β, γ and δ) for HHTTD, and the relative stabilities of four conformers were assessed based on the calculated total energies and the energy-gaps between the frontier molecular orbitals. The computed harmonic vibrational frequencies are in reasonable agreement with the available experimental data. Thermodynamic properties derived from the IR spectra on the basis of statistical thermodynamic principles are linearly correlated with the temperature. Detonation performances were evaluated by using the Kamlet-Jacobsequationsbasedonthecalculated densities and heats of formation. It was found that four HHTTD isomers with the predicted densities of ca. 2 g·cm-3, detonation velocities near 10 km·s-1, and detonation pressures over 45 Gpa, may be novel potential candidates of high energy density materials (HEDM). These results may provide basic information for the molecular designof HEDM.

  17. A high energy density relaxor antiferroelectric pulsed capacitor dielectric

    Energy Technology Data Exchange (ETDEWEB)

    Jo, Hwan Ryul; Lynch, Christopher S. [Department of Mechanical and Aerospace Engineering, University of California, Los Angeles (UCLA), Los Angeles, California 90095 (United States)

    2016-01-14

    Pulsed capacitors require high energy density and low loss, properties that can be realized through selection of composition. Ceramic (Pb{sub 0.88}La{sub 0.08})(Zr{sub 0.91}Ti{sub 0.09})O{sub 3} was found to be an ideal candidate. La{sup 3+} doping and excess PbO were used to produce relaxor antiferroelectric behavior with slim and slanted hysteresis loops to reduce the dielectric hysteresis loss, to increase the dielectric strength, and to increase the discharge energy density. The discharge energy density of this composition was found to be 3.04 J/cm{sup 3} with applied electric field of 170 kV/cm, and the energy efficiency, defined as the ratio of the discharge energy density to the charging energy density, was 0.920. This high efficiency reduces the heat generated under cyclic loading and improves the reliability. The properties were observed to degrade some with temperature increase above 80 °C. Repeated electric field cycles up to 10 000 cycles were applied to the specimen with no observed performance degradation.

  18. TRACING H{sub 2} COLUMN DENSITY WITH ATOMIC CARBON (C I) AND CO ISOTOPOLOGS

    Energy Technology Data Exchange (ETDEWEB)

    Lo, N.; Bronfman, L. [Departamento de Astronomía, Universidad de Chile, Camino El Observatorio 1515, Las Condes, Santiago, Casilla 36-D (Chile); Cunningham, M. R.; Jones, P. A.; Lowe, V. [School of Physics, University of New South Wales, Sydney, NSW 2052 (Australia); Cortes, P. C. [Joint ALMA Observatory, Santiago (Chile); Simon, R. [Physikalisches Institut, Universität zu Köln, Zülpicher Straße 77, 50937 Köln (Germany); Fissel, L.; Novak, G. [Northwestern University, Center for Interdisciplinary Exploration and Research in Astrophysics (CIERA) and Department of Physics and Astronomy, 2145 Sheridan Road, Evanston, IL 60208 (United States)

    2014-12-20

    We present the first results of neutral carbon ([C I] {sup 3} P {sub 1}-{sup 3} P {sub 0} at 492 GHz) and carbon monoxide ({sup 13}CO, J = 1-0) mapping in the Vela Molecular Ridge cloud C (VMR-C) and the G333 giant molecular cloud complexes with the NANTEN2 and Mopra telescopes. For the four regions mapped in this work, we find that [C I] has very similar spectral emission profiles to {sup 13}CO, with comparable line widths. We find that [C I] has an opacity of 0.1-1.3 across the mapped region while the [C I]/{sup 13}CO peak brightness temperature ratio is between 0.2 and 0.8. The [C I] column density is an order of magnitude lower than that of {sup 13}CO. The H{sub 2} column density derived from [C I] is comparable to values obtained from {sup 12}CO. Our maps show that C I is preferentially detected in gas with low temperatures (below 20 K), which possibly explains the comparable H{sub 2} column density calculated from both tracers (both C I and {sup 12}CO underestimate column density), as a significant amount of the C I in the warmer gas is likely in the higher energy state transition ([C I] {sup 3} P {sub 2}-{sup 3} P {sub 1} at 810 GHz), and thus it is likely that observations of both the above [C I] transitions are needed in order to recover the total H{sub 2} column density.

  19. A high current density DC magnetohydrodynamic (MHD) micropump

    NARCIS (Netherlands)

    Homsy, Alexandra; Koster, Sander; Eijkel, Jan C.T.; Berg, van den Albert; Lucklum, F.; Verpoorte, E.; Rooij, de Nico F.

    2005-01-01

    This paper describes the working principle of a DC magnetohydrodynamic (MHD) micropump that can be operated at high DC current densities (J) in 75-µm-deep microfluidic channels without introducing gas bubbles into the pumping channel. The main design feature for current generation is a micromachined

  20. A high current density DC magnetohydrodynamic (MHD) micropump

    NARCIS (Netherlands)

    Homsy, A; Koster, Sander; Eijkel, JCT; van den Berg, A; Lucklum, F; Verpoorte, E; de Rooij, NF

    2005-01-01

    This paper describes the working principle of a DC magnetohydrodynamic (MHD) micropump that can be operated at high DC current densities (J) in 75-mu m-deep microfluidic channels without introducing gas bubbles into the pumping channel. The main design feature for current generation is a micromachin

  1. Intraocular inflammation following endotamponade with high-density silicone oil.

    NARCIS (Netherlands)

    Theelen, T.; Tilanus, M.A.D.; Klevering, B.J.

    2004-01-01

    BACKGROUND: The use of a mixture of silicone oil and partially fluorinated alkanes (high-density silicone oil) has recently been suggested as intraocular tamponade in complicated retinal detachment of the inferior quadrants. We describe a series of patients who developed a clinical picture resemblin

  2. Two-Dimensional Super High Density Multi-Fiber Connector

    Institute of Scientific and Technical Information of China (English)

    Takashi Shigenaga; Katsuki Suematsu; Masao Shinoda; Takayuki Ando

    2003-01-01

    We have developed 32-fiber and 60-fiber super high density multi fiber connector. This 32-fiber connector can be applicable for single-mode fiber and 60-fiber connector for multi-mode fiber. We have also established PC (physical contact) connection technology by optimizing polishing condition and clamping force.

  3. Interaction effects in high density magnetic particulate media

    Energy Technology Data Exchange (ETDEWEB)

    Cerchez, Mihai; Stoleriu, Laurentiu; Stancu, Alexandru

    2004-01-01

    The paper presents a micromagnetic study of the particulate high density recording media. The main difference in the behavior of such a system is the appearance of magnetic clusters which lead to a different behavior of the system. New hypotheses for interpreting such systems are presented.

  4. Metabolism of high density lipoproteins in liver cancer

    Institute of Scientific and Technical Information of China (English)

    Jing-Ting Jiang; Ning Xu; Chang-Ping Wu

    2007-01-01

    Liver plays a vital role in the production and catabolism of plasma lipoproteins. It depends on the integrity of cellular function of liver, which ensures homeostasis of lipid and lipoprotein metabolism. When liver cancer occurs these processes are impaired and high-density lipoproteins are changed.

  5. High Energy Density Physics and Exotic Acceleration Schemes

    Science.gov (United States)

    Cowan, Thomas; Colby, Eric

    2002-12-01

    We summarize the reported results and the principal technical discussions that occurred in our Working Group on High Energy Density Physics and Exotic Acceleration Schemes at the 2002 workshop on Advanced Accelerator Concepts at the Mandalay Beach resort, June 22-28, 2002.

  6. Intraocular inflammation following endotamponade with high-density silicone oil.

    NARCIS (Netherlands)

    Theelen, T.; Tilanus, M.A.D.; Klevering, B.J.

    2004-01-01

    BACKGROUND: The use of a mixture of silicone oil and partially fluorinated alkanes (high-density silicone oil) has recently been suggested as intraocular tamponade in complicated retinal detachment of the inferior quadrants. We describe a series of patients who developed a clinical picture

  7. A Novel Anti-Inflammatory Effect for High Density Lipoprotein.

    Directory of Open Access Journals (Sweden)

    Scott J Cameron

    Full Text Available High density lipoprotein has anti-inflammatory effects in addition to mediating reverse cholesterol transport. While many of the chronic anti-inflammatory effects of high density lipoprotein (HDL are attributed to changes in cell adhesion molecules, little is known about acute signal transduction events elicited by HDL in endothelial cells. We now show that high density lipoprotein decreases endothelial cell exocytosis, the first step in leukocyte trafficking. ApoA-I, a major apolipoprotein of HDL, mediates inhibition of endothelial cell exocytosis by interacting with endothelial scavenger receptor-BI which triggers an intracellular protective signaling cascade involving protein kinase C (PKC. Other apolipoproteins within the HDL particle have only modest effects upon endothelial exocytosis. Using a human primary culture of endothelial cells and murine apo-AI knockout mice, we show that apo-AI prevents endothelial cell exocytosis which limits leukocyte recruitment. These data suggest that high density lipoprotein may inhibit diseases associated with vascular inflammation in part by blocking endothelial exocytosis.

  8. High follicle density does not decrease sweat gland density in Huacaya alpacas.

    Science.gov (United States)

    Moore, K E; Maloney, S K; Blache, D

    2015-01-01

    When exposed to high ambient temperatures, mammals lose heat evaporatively by either sweating from glands in the skin or by respiratory panting. Like other camelids, alpacas are thought to evaporate more water by sweating than panting, despite a thick fleece, unlike sheep which mostly pant in response to heat stress. Alpacas were brought to Australia to develop an alternative fibre industry to sheep wool. In Australia, alpacas can be exposed to ambient temperatures higher than in their native South America. As a young industry there is a great deal of variation in the quality and quantity of the fleece produced in the national flock. There is selection pressure towards animals with finer and denser fleeces. Because the fibre from secondary follicles is finer than that from primary follicles, selecting for finer fibres might alter the ratio of primary and secondary follicles. In turn the selection might alter sweat gland density because the sweat glands are associated with the primary follicle. Skin biopsy and fibre samples were obtained from the mid-section of 33 Huacaya alpacas and the skin sections were processed into horizontal sections at the sebaceous gland level. Total, primary, and secondary follicles and the number of sweat gland ducts were quantified. Fibre samples from each alpaca were further analysed for mean fibre diameter. The finer-fibred animals had a higher total follicle density (P<0.001) and more sweat glands (P<0.001) than the thicker-fibred animals. The fibre diameter and total follicle density were negatively correlated (R(2)=0.56, P<0.001). Given that the finer-fibred animals had higher follicle density and more sweat glands than animals with thicker fibres, we conclude that alpacas with high follicle density should not be limited for potential sweating ability. Copyright © 2014 Elsevier Ltd. All rights reserved.

  9. Interfacial Tension and Surface Pressure of High Density Lipoprotein, Low Density Lipoprotein, and Related Lipid Droplets

    DEFF Research Database (Denmark)

    Ollila, O. H. S.; Lamberg, A.; Lehtivaara, M.

    2012-01-01

    Lipid droplets play a central role in energy storage and metabolism on a cellular scale. Their core is comprised of hydrophobic lipids covered by a surface region consisting of amphiphilic lipids and proteins. For example, high and low density lipoproteins (HDL and LDL, respectively) are essentia...... of interfacial tension becomes significant for particles with a radius of similar to 5 nm, when the area per molecule in the surface region is...

  10. NO2 interaction with Au atom adsorbed on perfect and defective MgO(100) surfaces: density functional theory calculations.

    Science.gov (United States)

    Ammar, H Y; Eid, Kh M

    2013-10-01

    The interactions of nitrogen dioxide molecule (NO2) on Au atom adsorbed on the surfaces of metal oxide MgO (100) on both anionic (O2-) and defect (F(s) and F(s)(+)-centers) sites have been studied using the Density Functional Theory (DFT) in combination with embedded cluster model. The adsorption energies of NO2 molecule (N-down as well as O-down) on O(-2), F(s) and F(s)(+)-sites were considered. Full optimization for the additive materials and partial optimization for MgO substrate surfaces have been done. The formation energies were evaluated for F(s) and F(s)(+) of MgO substrate surfaces. Some parameters, the Ionization Potential (IP) and electron Affinity (eA), for defect free and defect containing surfaces have been calculated. The interaction properties of NO2 have been analyzed in terms of the adsorption energy, the electron donation (basicity), the elongation of N-O bond length and the charge distribution by using Natural Bond Orbital (NBO) analysis. The adsorption properties were examined by calculation of the Density of State (DOS). The presence of the Au atom increases the surface chemistry of the anionic O(2-)-site of MgO substrate surfaces. On the other hand, the presence of the Au atom decreases the surface chemistry of the F(s) and F(s)(+)-sites of MgO substrate surfaces. Generally, the NO2 molecule is strongly adsorbed (chemisorption) on the MgO substrate surfaces containing F(s) and F(s)(+)-centers.

  11. Extreme states of matter high energy density physics

    CERN Document Server

    Fortov, Vladimir E

    2016-01-01

    With its many beautiful colour pictures, this book gives fascinating insights into the unusual forms and behaviour of matter under extremely high pressures and temperatures. These extreme states are generated, among other things, by strong shock, detonation and electric explosion waves, dense laser beams,electron and ion beams, hypersonic entry of spacecraft into dense atmospheres of planets, and in many other situations characterized by extremely high pressures and temperatures.Written by one of the world's foremost experts on the topic, this book will inform and fascinate all scientists dealing with materials properties and physics, and also serve as an excellent introduction to plasma-, shock-wave and high-energy-density physics for students and newcomers seeking an overview. This second edition is thoroughly revised and expanded, in particular with new material on high energy-density physics, nuclear explosions and other nuclear transformation processes.

  12. INVESTIGATION INTO THE MECHANISMS OF TISSUE ATOMIZATION BY HIGH INTENSITY FOCUSED ULTRASOUND

    Science.gov (United States)

    Simon, Julianna C.; Sapozhnikov, Oleg A.; Wang, Yak-Nam; Khokhlova, Vera A.; Crum, Lawrence A.; Bailey, Michael R.

    2014-01-01

    Ultrasonic atomization, or the emission of a fog of droplets, was recently proposed to explain tissue fractionation in boiling histotripsy. However, even though liquid atomization has been studied extensively, the mechanisms of tissue atomization remain unclear. In this paper, high-speed photography and overpressure were used to evaluate the role of bubbles in tissue atomization. As the static pressure increased, the degree of fractionation decreased, and the ex vivo tissue became thermally denatured. The effect of surface wetness on atomization was also evaluated in vivo and in tissue-mimicking gels where surface wetness was found to enhance atomization by forming surface instabilities that augment cavitation. In addition, experimental results indicated that wetting collagenous tissues, such as the liver capsule, allowed atomization to breach such barriers. These results highlight the importance of bubbles and surface instabilities in atomization and could be used to enhance boiling histotripsy for transition to clinical use. PMID:25662182

  13. Investigation into the mechanisms of tissue atomization by high-intensity focused ultrasound.

    Science.gov (United States)

    Simon, Julianna C; Sapozhnikov, Oleg A; Wang, Yak-Nam; Khokhlova, Vera A; Crum, Lawrence A; Bailey, Michael R

    2015-05-01

    Ultrasonic atomization, or the emission of a fog of droplets, was recently proposed to explain tissue fractionation in boiling histotripsy. However, even though liquid atomization has been studied extensively, the mechanisms underlying tissue atomization remain unclear. In the work described here, high-speed photography and overpressure were used to evaluate the role of bubbles in tissue atomization. As static pressure increased, the degree of fractionation decreased, and the ex vivo tissue became thermally denatured. The effect of surface wetness on atomization was also evaluated in vivo and in tissue-mimicking gels, where surface wetness was found to enhance atomization by forming surface instabilities that augment cavitation. In addition, experimental results indicated that wetting collagenous tissues, such as the liver capsule, allowed atomization to breach such barriers. These results highlight the importance of bubbles and surface instabilities in atomization and could be used to enhance boiling histotripsy for transition to clinical use.

  14. High-Flux Ultracold-Atom Chip Interferometers Project

    Data.gov (United States)

    National Aeronautics and Space Administration — ColdQuanta's ultimate objective is to produce a compact, turnkey, ultracold-atom system specifically designed for performing interferometry with Bose-Einstein...

  15. Quark Matter at High Density based on Extended Confined-isospin-density-dependent-mass Model

    CERN Document Server

    Qauli, A I

    2016-01-01

    We investigate the effect of the inclusion of relativistic Coulomb terms in a confined-isospin-density-dependent-mass (CIDDM) model of strange quark matter (SQM). We found that if we include Coulomb term in scalar density form, SQM equation of state (EOS) at high densities is stiffer but if we include Coulomb term in vector density form is softer than that of standard CIDDM model. We also investigate systematically the role of each term of the extended CIDDM model. Compared with what was reported in Ref.~\\cite {ref:isospin}, we found the stiffness of SQM EOS is controlled by the interplay among the the oscillator harmonic, isospin asymmetry and Coulomb contributions depending on the parameter's range of these terms. We have found that the absolute stable condition of SQM and the mass of 2 $M_\\odot$ pulsars can constrain the parameter of oscillator harmonic $\\kappa_1$ $\\approx 0.53$ in the case Coulomb term excluded. If the Coulomb term is included, for the models with their parameters are consistent with SQM ...

  16. High-Density Stacked Ru Nanocrystals for Nonvolatile Memory Application

    Institute of Scientific and Technical Information of China (English)

    MAO Ping; ZHANG Zhi-Gang; PAN Li-Yang; XU Jun; CHEN Pei-Yi

    2009-01-01

    @@ Stacked ruthenium (Ru) nanocrystals (NCs) are formed by rapid thermal annealing for the whole gate stacks and embedded in memory structure, which is compatible with conventional CMOS technology. Ru NCs with high density (3×1012 cm-2 ), small size (2-4 nm) and good uniformity both in aerial distribution and morphology are formed. Attributed to the higher surface trap density, a memory window of 5.2 V is obtained with stacked Ru NCs in comparison to that of 3.5 V with single-layer samples. The stacked Ru NCs device also exhibits much better retention performance because of Coulomb blockade and vertical uniformity between stacked Ru NCs.

  17. Investigation of the diffusion of atomic fission products in UC by density functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bévillon, Émile, E-mail: emile.bevillon@yahoo.fr [IRSN, SEMIC, DPAM, LETR, Centre de Cadarache, 13115 Saint Paul Lez Durance (France); Ducher, Roland; Barrachin, Marc; Dubourg, Roland [IRSN, SEMIC, DPAM, LETR, Centre de Cadarache, 13115 Saint Paul Lez Durance (France)

    2013-03-15

    Activation energies of U and C atoms self-diffusion in UC, as well as activation energies of hetero-diffusion of fission products (FPs) are investigated by first-principles calculations. According to a previous study which showed a likely U site occupation was favoured for all the FPs, their diffusion is restricted to the uranium sublattice of UC in the present study. In this framework, long-range displacements are only possible through a concerted mechanism with a surrounding uranium vacancy. Using the apparent formation energies of the uranium vacancy defect calculated in our previous study and the classical approach used in UO{sub 2} by Andersson et al., the activation energies of the main fission products in the various stoichiometric domains have been calculated. The results are compared to those obtained with the five frequency model applied to two representative fission products, Xe and Zr. Interestingly, despite strong differences of formalism, both models provided similar activation energies.

  18. Investigation of the diffusion of atomic fission products in UC by density functional calculations

    Science.gov (United States)

    Bévillon, Émile; Ducher, Roland; Barrachin, Marc; Dubourg, Roland

    2013-03-01

    Activation energies of U and C atoms self-diffusion in UC, as well as activation energies of hetero-diffusion of fission products (FPs) are investigated by first-principles calculations. According to a previous study which showed a likely U site occupation was favoured for all the FPs, their diffusion is restricted to the uranium sublattice of UC in the present study. In this framework, long-range displacements are only possible through a concerted mechanism with a surrounding uranium vacancy. Using the apparent formation energies of the uranium vacancy defect calculated in our previous study and the classical approach used in UO2 by Andersson et al., the activation energies of the main fission products in the various stoichiometric domains have been calculated. The results are compared to those obtained with the five frequency model applied to two representative fission products, Xe and Zr. Interestingly, despite strong differences of formalism, both models provided similar activation energies.

  19. Energy Quantization and Probability Density of Electron in Intense-Field-Atom Interactions

    Institute of Scientific and Technical Information of China (English)

    敖淑艳; 程太旺; 李晓峰; 吴令安; 付盘铭

    2003-01-01

    We find that, due to the quantum correlation between the electron and the field, the electronic energy becomes quantized also, manifesting the particle aspect of light in the electron-light interaction. The probability amplitude of finding electron with a given energy is given by a generalized Bessel function, which can be represented as a coherent superposition of contributions from a few electronic quantum trajectories. This concept is illustrated by comparing the spectral density of the electron with the laser assisted recombination spectrum.

  20. Absolute atomic oxygen density measurements for nanosecond-pulsed atmospheric-pressure plasma jets using two-photon absorption laser-induced fluorescence spectroscopy

    Science.gov (United States)

    Jiang, C.; Carter, C.

    2014-12-01

    Nanosecond-pulsed plasma jets that are generated under ambient air conditions and free from confinement of electrodes have become of great interest in recent years due to their promising applications in medicine and dentistry. Reactive oxygen species that are generated by nanosecond-pulsed, room-temperature non-equilibrium He-O2 plasma jets among others are believed to play an important role during the bactericidal or sterilization processes. We report here absolute measurements of atomic oxygen density in a 1 mm-diameter He/(1%)O2 plasma jet at atmospheric pressure using two-photon absorption laser-induced fluorescence spectroscopy. Oxygen number density on the order of 1013 cm-3 was obtained in a 150 ns, 6 kV single-pulsed plasma jet for an axial distance up to 5 mm above the device nozzle. Temporally resolved O density measurements showed that there are two maxima, separated in time by 60-70 µs, and a total pulse duration of 260-300 µs. Electrostatic modeling indicated that there are high-electric-field regions near the nozzle exit that may be responsible for the observed temporal behavior of the O production. Both the field-distribution-based estimation of the time interval for the O number density profile and a pulse-energy-dependence study confirmed that electric-field-dependent, direct and indirect electron-induced processes play important roles for O production.

  1. High-Sensitivity Measurement of Density by Magnetic Levitation.

    Science.gov (United States)

    Nemiroski, Alex; Kumar, A A; Soh, Siowling; Harburg, Daniel V; Yu, Hai-Dong; Whitesides, George M

    2016-03-01

    This paper presents methods that use Magnetic Levitation (MagLev) to measure very small differences in density of solid diamagnetic objects suspended in a paramagnetic medium. Previous work in this field has shown that, while it is a convenient method, standard MagLev (i.e., where the direction of magnetization and gravitational force are parallel) cannot resolve differences in density mm) because (i) objects close in density prevent each other from reaching an equilibrium height due to hard contact and excluded volume, and (ii) using weaker magnets or reducing the magnetic susceptibility of the medium destabilizes the magnetic trap. The present work investigates the use of weak magnetic gradients parallel to the faces of the magnets as a means of increasing the sensitivity of MagLev without destabilization. Configuring the MagLev device in a rotated state (i.e., where the direction of magnetization and gravitational force are perpendicular) relative to the standard configuration enables simple measurements along the axes with the highest sensitivity to changes in density. Manipulating the distance of separation between the magnets or the lengths of the magnets (along the axis of measurement) enables the sensitivity to be tuned. These modifications enable an improvement in the resolution up to 100-fold over the standard configuration, and measurements with resolution down to 10(-6) g/cm(3). Three examples of characterizing the small differences in density among samples of materials having ostensibly indistinguishable densities-Nylon spheres, PMMA spheres, and drug spheres-demonstrate the applicability of rotated Maglev to measuring the density of small (0.1-1 mm) objects with high sensitivity. This capability will be useful in materials science, separations, and quality control of manufactured objects.

  2. Rf Gun with High-Current Density Field Emission Cathode

    Energy Technology Data Exchange (ETDEWEB)

    Jay L. Hirshfield

    2005-12-19

    High current-density field emission from an array of carbon nanotubes, with field-emission-transistor control, and with secondary electron channel multiplication in a ceramic facing structure, have been combined in a cold cathode for rf guns and diode guns. Electrodynamic and space-charge flow simulations were conducted to specify the cathode configuration and range of emission current density from the field emission cold cathode. Design of this cathode has been made for installation and testing in an existing S-band 2-1/2 cell rf gun. With emission control and modulation, and with current density in the range of 0.1-1 kA/cm2, this cathode could provide performance and long-life not enjoyed by other currently-available cathodes

  3. Collapsing Bubble in Metal for High Energy Density Physics Study

    Energy Technology Data Exchange (ETDEWEB)

    Ng, S F; Barnard, J J; Leung, P T; Yu, S S

    2011-04-13

    This paper presents a new idea to produce matter in the high energy density physics (HEDP) regime in the laboratory using an intense ion beam. A gas bubble created inside a solid metal may collapse by driving it with an intense ion beam. The melted metal will compress the gas bubble and supply extra energy to it. Simulations show that the spherical implosion ratio can be about 5 and at the stagnation point, the maximum density, temperature and pressure inside the gas bubble can go up to nearly 2 times solid density, 10 eV and a few megabar (Mbar) respectively. The proposed experiment is the first to permit access into the Mbar regime with existing or near-term ion facilities, and opens up possibilities for new physics gained through careful comparisons of simulations with measurements of quantities like stagnation radius, peak temperature and peak pressure at the metal wall.

  4. Experiment to measure oxygen opacity at high density and temperature

    Science.gov (United States)

    Keiter, Paul; Mussack, Katie; Orban, Chris; Colgan, James; Ducret, Jean-Eric; Fontes, Christopher J.; Guzik, Joyce Ann; Heeter, Robert F.; Kilcrease, Dave; Le Pennec, Maelle; Mancini, Roberto; Perry, Ted; Turck-Chièze, Sylvaine; Trantham, Matt

    2017-06-01

    In recent years, there has been a debate over the abundances of heavy elements (Z >2) in the solar interior. Recent solar atmosphere models [Asplund 2009] find a significantly lower abundance for C, N, and O compared to models used roughly a decade ago. This discrepancy has led to an investigation of opacities through laboratory experiments and improved opacity models for many of the larger contributors to the sun’s opacity, including iron and oxygen. Recent opacity measurements of iron disagree with opacity model predictions [Bailey et al, 2015]. Although these results are still controversial, repeated scrutiny of the experiment and data has not produced a conclusive reason for the discrepancy. New models have been implemented in the ATOMIC opacity code for C, O and Fe to address the solar abundance issue [Colgan, 2013]. Armstrong et al [2014] have also implemented changes in the ATOMIC code for low-Z elements. However, no data currently exists to test the low-Z material models in the regime relevant to the solar convection zone. We present an experimental design using the opacity platform developed at the National Ignition Facility to study the oxygen opacity at densities and temperatures near the solar convection zone conditions.This work is funded by the U.S. DOE, through the NNSA-DS and SC-OFES Joint Program in HEDPLP, grant No. DE-NA0001840, and the NLUF Program, grant No. DE-NA0000850, and through LLE, University of Rochester by the NNSA/OICF under Agreement No. DE-FC52-08NA28302.

  5. Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Shamim, Md; Harbola, Manoj K, E-mail: sami@iitk.ac.i, E-mail: mkh@iitk.ac.i [Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India)

    2010-11-14

    Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

  6. High energy-density science on the National Ignition Facility

    Energy Technology Data Exchange (ETDEWEB)

    Campbell, E.M.; Cauble, R.; Remington, B.A.

    1997-08-01

    The National Ignition Facility, as well as its French counterpart Le Laser Megajoule, have been designed to confront one of the most difficult and compelling problem in shock physics - the creation of a hot, compassed DT plasma surrounded and confined by cold, nearly degenerate DT fuel. At the same time, these laser facilities will present the shock physics community with unique tools for the study of high energy density matter at states unreachable by any other laboratory technique. Here we describe how these lasers can contribute to investigations of high energy density in the area of material properties and equations of state, extend present laboratory shock techniques such as high-speed jets to new regimes, and allow study of extreme conditions found in astrophysical phenomena.

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

    Science.gov (United States)

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

    2012-11-02

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

  8. Rationally designed polyimides for high-energy density capacitor applications.

    Science.gov (United States)

    Ma, Rui; Baldwin, Aaron F; Wang, Chenchen; Offenbach, Ido; Cakmak, Mukerrem; Ramprasad, Rampi; Sotzing, Gregory A

    2014-07-01

    Development of new dielectric materials is of great importance for a wide range of applications for modern electronics and electrical power systems. The state-of-the-art polymer dielectric is a biaxially oriented polypropylene (BOPP) film having a maximal energy density of 5 J/cm(3) and a high breakdown field of 700 MV/m, but with a limited dielectric constant (∼2.2) and a reduced breakdown strength above 85 °C. Great effort has been put into exploring other materials to fulfill the demand of continuous miniaturization and improved functionality. In this work, a series of polyimides were investigated as potential polymer materials for this application. Polyimide with high dielectric constants of up to 7.8 that exhibits low dissipation factors (<1%) and high energy density around 15 J/cm(3), which is 3 times that of BOPP, was prepared. Our syntheses were guided by high-throughput density functional theory calculations for rational design in terms of a high dielectric constant and band gap. Correlations of experimental and theoretical results through judicious variations of polyimide structures allowed for a clear demonstration of the relationship between chemical functionalities and dielectric properties.

  9. Average density and porosity of high-strength lightweight concrete

    Directory of Open Access Journals (Sweden)

    A.S. Inozemtcev

    2014-11-01

    Full Text Available The analysis results of high-strength lightweight concrete (HSLWC structure are presented in this paper. The X-ray tomography, optical microscopy and other methods are used for researching of average density and porosity. It has been revealed that mixtures of HSLWC with density 1300…1500 kg/m3 have a homogeneous structure. The developed concrete has a uniform distribution of the hollow filler and a uniform layer of cement-mineral matrix. The highly saturated gas phase which is divided by denser large particles of quartz sand and products of cement hydration in the contact area allow forming a composite material with low average density, big porosity (up to 40% and high strength (compressive strength is more than 40 MPa. Special modifiers increase adhesion, compacts structure in the contact area, decrease water absorption of high-strength lightweight concrete (up to 1 % and ensure its high water resistance (water resistance coefficient is more than 0.95.

  10. Effects of atomic hydrogen and deuterium exposure on high polarization GaAs photocathodes

    Energy Technology Data Exchange (ETDEWEB)

    M. Baylac; P. Adderley; J. Brittian; J. Clark; T. Day; J. Grames; J. Hansknecht; M. Poelker; M. Stutzman; A. T. Wu; A. S. Terekhov

    2005-12-01

    Strained-layer GaAs and strained-superlattice GaAs photocathodes are used at Jefferson Laboratory to create high average current beams of highly spin-polarized electrons. High electron yield, or quantum efficiency (QE), is obtained only when the photocathode surface is atomically clean. For years, exposure to atomic hydrogen or deuterium has been the photocathode cleaning technique employed at Jefferson Laboratory. This work demonstrates that atomic hydrogen cleaning is not necessary when precautions are taken to ensure that clean photocathode material from the vendor is not inadvertently dirtied while samples are prepared for installation inside photoemission guns. Moreover, this work demonstrates that QE and beam polarization can be significantly reduced when clean high-polarization photocathode material is exposed to atomic hydrogen from an rf dissociator-style atomic hydrogen source. Surface analysis provides some insight into the mechanisms that degrade QE and polarization due to atomic hydrogen cleaning.

  11. High power density yeast catalyzed microbial fuel cells

    Science.gov (United States)

    Ganguli, Rahul

    Microbial fuel cells leverage whole cell biocatalysis to convert the energy stored in energy-rich renewable biomolecules such as sugar, directly to electrical energy at high efficiencies. Advantages of the process include ambient temperature operation, operation in natural streams such as wastewater without the need to clean electrodes, minimal balance-of-plant requirements compared to conventional fuel cells, and environmentally friendly operation. These make the technology very attractive as portable power sources and waste-to-energy converters. The principal problem facing the technology is the low power densities compared to other conventional portable power sources such as batteries and traditional fuel cells. In this work we examined the yeast catalyzed microbial fuel cell and developed methods to increase the power density from such fuel cells. A combination of cyclic voltammetry and optical absorption measurements were used to establish significant adsorption of electron mediators by the microbes. Mediator adsorption was demonstrated to be an important limitation in achieving high power densities in yeast-catalyzed microbial fuel cells. Specifically, the power densities are low for the length of time mediator adsorption continues to occur. Once the mediator adsorption stops, the power densities increase. Rotating disk chronoamperometry was used to extract reaction rate information, and a simple kinetic expression was developed for the current observed in the anodic half-cell. Since the rate expression showed that the current was directly related to microbe concentration close to the electrode, methods to increase cell mass attached to the anode was investigated. Electrically biased electrodes were demonstrated to develop biofilm-like layers of the Baker's yeast with a high concentration of cells directly connected to the electrode. The increased cell mass did increase the power density 2 times compared to a non biofilm fuel cell, but the power density

  12. Density-functional calculations for rare-earth atoms and ions

    Science.gov (United States)

    Forstreuter, J.; Steinbeck, L.; Richter, M.; Eschrig, H.

    1997-04-01

    Relativistic local-spin-density (RLSD) and self-interaction-corrected (SIC) RLSD calculations were performed for the whole series of the rare-earth elements. Ionization potentials and radial expectation values with 4f wave functions were calculated. Improvement on nearly all quantities is found for SIC calculations. Comparison with other calculational methods shows that for a description of rare-earth elements SIC-RLSD competes well in accuracy with all of them, including the most accurate quantum-chemical approach. This is important since the SIC calculation has the advantage of being suited for a description of localized f states in solids with a comparatively moderate effort.

  13. High energy density capacitors for low cost applications

    Science.gov (United States)

    Iyore, Omokhodion David

    Polyvinylidene fluoride (PVDF) and its copolymers with trifluoroethylene, hexafluoropropylene and chlorotrifluoroethylene are the most widely investigated ferroelectric polymers, due to their relatively high electromechanical properties and potential to achieve high energy density. [Bauer, 2010; Zhou et al., 2009] The research community has focused primarily on melt pressed or extruded films of PVDF-based polymers to obtain the highest performance with energy density up to 25 Jcm-3. [Zhou et al., 2009] Solution processing offers an inexpensive, low temperature alternative, which is also easily integrated with flexible electronics. This dissertation focuses on the fabrication of solution-based polyvinylidene fluoride-hexafluoropropylene metal-insulator-metal capacitors on flexible substrates using a photolithographic process. Capacitors were optimized for maximum energy density, high dielectric strength and low leakage current density. It is demonstrated that with the right choice of solvent, electrodes, spin-casting and annealing conditions, high energy density thin film capacitors can be fabricated repeatably and reproducibly. The high electric field dielectric constants were measured and the reliabilities of the polymer capacitors were also evaluated via time-zero breakdown and time-dependent breakdown techniques. Chapter 1 develops the motivation for this work and provides a theoretical overview of dielectric materials, polarization, leakage current and dielectric breakdown. Chapter 2 is a literature review of polymer-based high energy density dielectrics and covers ferroelectric polymers, highlighting PVDF and some of its derivatives. Chapter 3 summarizes some preliminary experimental work and presents materials and electrical characterization that support the rationale for materials selection and process development. Chapter 4 discusses the fabrication of solution-processed PVDF-HFP and modification of its properties by photo-crosslinking. It is followed by a

  14. The High Density Region of QCD from an Effective Model

    CERN Document Server

    De Pietri, R; Seiler, E; Stamatescu, I O

    2007-01-01

    We study the high density region of QCD within an effective model obtained in the frame of the hopping parameter expansion and choosing Polyakov-type loops as the main dynamical variables representing the fermionic matter. This model still shows the so-called sign problem, a difficulty peculiar to non-zero chemical potential, but it permits the development of algorithms which ensure a good overlap of the simulated Monte Carlo ensemble with the true one. We review the main features of the model and present results concerning the dependence of various observables on the chemical potential and on the temperature, in particular of the charge density and the Polykov loop susceptibility, which may be used to characterize the various phases expected at high baryonic density. In this way, we obtain information about the phase structure of the model and the corresponding phase transitions and cross over regions, which can be considered as hints about the behaviour of non-zero density QCD.

  15. High Energy Density Regenerative Fuel Cell Systems for Terrestrial Applications

    Science.gov (United States)

    Burke, Kenneth A.

    1999-01-01

    Regenerative Fuel Cell System (RFCS) technology for energy storage has been a NASA power system concept for many years. Compared to battery-based energy storage systems, RFCS has received relatively little attention or resources for development because the energy density and electrical efficiency were not sufficiently attractive relative to advanced battery systems. Even today, RFCS remains at a very low technology readiness level (TRL of about 2 indicating feasibility has been demonstrated). Commercial development of the Proton Exchange Membrane (PEM) fuel cells for automobiles and other terrestrial applications and improvements in lightweight pressure vessel design to reduce weight and improve performance make possible a high energy density RFCS energy storage system. The results from this study of a lightweight RFCS energy storage system for a remotely piloted, solar-powered, high altitude aircraft indicate an energy density up to 790 w-h/kg with electrical efficiency of 53.4% is attainable. Such an energy storage system would allow a solar-powered aircraft to carry hundreds of kilograms of payload and remain in flight indefinitely for use in atmospheric research, earth observation, resource mapping. and telecommunications. Future developments in the areas of hydrogen and oxygen storage, pressure vessel design, higher temperature and higher- pressure fuel cell operation, unitized regenerative fuel cells, and commercial development of fuel cell technology will improve both the energy density and electrical efficiency of the RFCS.

  16. High-density housing that works for all

    Energy Technology Data Exchange (ETDEWEB)

    Hasan, Arif

    2010-03-15

    In an urbanising world, the way people fit into cities is vastly important - socially, economically, environmentally, even psychologically. So density, or the number of people living in a given area, is central to urban design and planning. Both governments and markets tend to get density wrong, leading to overcrowding, urban sprawl or often both. A case in point are the high-rise buildings springing up throughtout urban Asia - perceived as key features of that widely touted concept, the 'world-class city'. While some may offer a viable solution to land pressures and density requirements, many built to house evicted or resettled 'slum' dwellers are a social and economic nightmare - inconveniently sited, overcrowded and costly. New evidence from Karachi, Pakistan, reveals a real alternative. Poor people can create liveable high-density settlements as long as community control, the right technical assistance and flexible designs are in place. A city is surely 'world-class' only when it is cosmopolitan – built to serve all, including the poorest.

  17. A high-flux BEC source for mobile atom interferometers

    CERN Document Server

    Rudolph, Jan; Grzeschik, Christoph; Sternke, Tammo; Grote, Alexander; Popp, Manuel; Becker, Dennis; Müntinga, Hauke; Ahlers, Holger; Peters, Achim; Lämmerzahl, Claus; Sengstock, Klaus; Gaaloul, Naceur; Ertmer, Wolfgang; Rasel, Ernst M

    2015-01-01

    Quantum sensors based on coherent matter-waves are precise measurement devices whose ultimate accuracy is achieved with Bose-Einstein condensates (BEC) in extended free fall. This is ideally realized in microgravity environments such as drop towers, ballistic rockets and space platforms. However, the transition from lab-based BEC machines to robust and mobile sources with comparable performance is a technological challenge. Here we report on the realization of a miniaturized setup, generating a flux of $4 \\times 10^5$ quantum degenerate $^{87}$Rb atoms every 1.6 s. Ensembles of $1 \\times 10^5$ atoms can be produced at a 1 Hz rate. This is achieved by loading a cold atomic beam directly into a multi-layer atom chip that is designed for efficient transfer from laser-cooled to magnetically trapped clouds. The attained flux of degenerate atoms is on par with current lab-based experiments while offering significantly higher repetition rates. The compact and robust design allows for mobile operation in a variety of...

  18. Fast, high-precision optical polarization synthesizer for ultracold-atom experiments

    CERN Document Server

    Robens, Carsten; Alt, Wolfgang; Meschede, Dieter; Zopes, Jonathan; Alberti, Andrea

    2016-01-01

    We propose a novel approach to precisely synthesize arbitrary polarization states of light with a high modulation bandwidth. Our approach consists in superposing two laser light fields with the same wavelength, but with opposite circular polarizations, where the phase and amplitude of each light field are individually controlled. To assess the precision of the synthesized polarization states, we characterize static spatial variations of the polarization over the wavefront, as well as the noise spectral density of temporal fluctuations. We find that static polarization distortions limit the extinction ratio to $2\\times 10^{-5}$, corresponding to a 0.01% reduction of the degree of polarization (DOP). We also obtain that temporal fluctuations give rise to a $0.2^\\circ$ uncertainty in the state of polarization (SOP). We recently demonstrated an application of the polarization synthesizer (Robens et al., arXiv:1608.02410) to create two fully independent, controllable optical lattices, which trap atoms depending on...

  19. Monte Carlo study of voxel S factor dependence on tissue density and atomic composition

    Energy Technology Data Exchange (ETDEWEB)

    Amato, Ernesto, E-mail: eamato@unime.it [University of Messina, Department of Biomedical Sciences and of Morphologic and Functional Imaging, Section of Radiological Sciences, via Consolare Valeria, 1, I-98125 Messina (Italy); Italiano, Antonio [INFN – Istituto Nazionale di Fisica Nucleare, Gruppo Collegato di Messina (Italy); Baldari, Sergio [University of Messina, Department of Biomedical Sciences and of Morphologic and Functional Imaging, Section of Radiological Sciences, via Consolare Valeria, 1, I-98125 Messina (Italy)

    2013-11-21

    Voxel dosimetry is a common approach to the internal dosimetry of non-uniform activity distributions in nuclear medicine therapies with radiopharmaceuticals and in the estimation of the radiation hazard due to internal contamination of radionuclides. Aim of the present work is to extend our analytical approach for the calculation of voxel S factors to materials different from the soft tissue. We used a Monte Carlo simulation in GEANT4 of a voxelized region of each material in which the source of monoenergetic electrons or photons was uniformly distributed within the central voxel, and the energy deposition was scored over the surrounding 11×11×11 voxels. Voxel S factors were obtained for the following standard ICRP materials: Adipose tissue, Bone cortical, Brain, Lung, Muscle skeletal and Tissue soft with 1 g cm{sup −3} density. Moreover, we considered the standard ICRU materials: Bone compact and Muscle striated. Voxel S factors were represented as a function of the “normalized radius”, defined as the ratio between the source–target voxel distance and the voxel side. We found that voxel S factors and related analytical fit functions are mainly affected by the tissue density, while the material composition gives only a slight contribution to the difference between data series, which is negligible for practical purposes. Our results can help in broadening the dosimetric three-dimensional approach based on voxel S factors to other tissues where diagnostic and therapeutic radionuclides can be taken up and radiation can propagate.

  20. Metal azides under pressure: An emerging class of high energy density materials

    Indian Academy of Sciences (India)

    G Vaitheeswaran; K Ramesh Babu

    2012-11-01

    Metal azides are well-known for their explosive properties such as detonation or deflagration. As chemically pure sources of nitrogen, alkali metal azides under high pressure have the ability to form polymeric nitrogen, an ultimate green high energy density material with energy density three times greater than that of known high energetic materials. With this motive, in this present work, we try to address the high-pressure behaviour of LiN3 and KN3 by means of density functional calculations. All the calculations are performed with the inclusion of van derWaals interactions at semi empirical level, as these materials are typical molecular solids. We found that both LiN3 and KN3 are structurally stable up to the studied pressure range of 60 GPa and 16 GPa, respectively. At ambient conditions both the materials are insulators with a gap of 3.48 eV (LiN3) and 4.08 eV (KN3) and as pressure increases the band gap decreases and show semiconducting nature at high pressures.We also found that the compressibility of both the crystals is anisotropic which is in good agreement with experiment. Our theoretical study proved that the materials under study may have the ability to form polymeric nitrogen because of the decrease in interazide ion distance and possible overlapping of N atomic orbitals.

  1. Design of High Power Density Amplifiers: Application to Ka Band

    Science.gov (United States)

    Passi, Davide; Leggieri, Alberto; Di Paolo, Franco; Bartocci, Marco; Tafuto, Antonio

    2017-06-01

    Recent developments in the design of high-power-high-frequency amplifiers are assessed in this paper by the analysis and measurements of a high power density amplifier operating in the Ka Band. Design procedure is presented and a technical investigation is reported. The proposed device has shown over 23% of useful frequency bandwidth. It is an ensemble of 16 monolithic solid state power amplifiers that employees mixed technologies as spatial and planar combiners. Test performed have given maximum delivered power of 47.2 dBm.

  2. Positron-Lithium Atom and Electron-Lithium Atom Scattering Systems at Intermediate and High Energies

    Institute of Scientific and Technical Information of China (English)

    K. Ratnavelu; S. Y. Ng

    2006-01-01

    @@ The coupled-channel optical method is used to study positron scattering by atomic lithium at energies ranging from the ionization threshold to 60 eV. The present method simultaneously treats the target channels and the positronium (Ps) channels in the coupled-channel method together with the continuum effects via an ab-initio optical potential. Ionization, elastic and inelastic cross sections in target channels, and the total cross section are also reported and compared with other theoretical and experimental data. A comparative study with the corresponding electron-lithium data is also reported.

  3. Explicit energy density functional for the Crandall two-electron model atom with harmonic confinement and inverse square law inter-particle repulsion

    Energy Technology Data Exchange (ETDEWEB)

    Amovilli, C., E-mail: amovilli@dcci.unipi.it [Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa (Italy); March, N.H. [Department of Physics, University of Antwerp, Antwerp (Belgium); University of Oxford, Oxford (United Kingdom)

    2014-05-01

    Though density functional theory is already developed in useful practical numerical forms, no explicit simple ground-state energy density functional exists. Here, towards establishing such a theory, we present the ground-state energy of the Crandall et al.'s two-electron spin-compensated model atom in terms of ∇{sup 2}ρ(r)/ρ(r) evaluated at r=0, where ρ(r) is the electron density.

  4. Explicit energy density functional for the Crandall two-electron model atom with harmonic confinement and inverse square law inter-particle repulsion

    Science.gov (United States)

    Amovilli, C.; March, N. H.

    2014-05-01

    Though density functional theory is already developed in useful practical numerical forms, no explicit simple ground-state energy density functional exists. Here, towards establishing such a theory, we present the ground-state energy of the Crandall et al.'s two-electron spin-compensated model atom in terms of ∇2ρ(r)/ρ(r) evaluated at r=0, where ρ(r) is the electron density.

  5. The use of low density high accuracy (LDHA) data for correction of high density low accuracy (HDLA) point cloud

    Science.gov (United States)

    Rak, Michal Bartosz; Wozniak, Adam; Mayer, J. R. R.

    2016-06-01

    Coordinate measuring techniques rely on computer processing of coordinate values of points gathered from physical surfaces using contact or non-contact methods. Contact measurements are characterized by low density and high accuracy. On the other hand optical methods gather high density data of the whole object in a short time but with accuracy at least one order of magnitude lower than for contact measurements. Thus the drawback of contact methods is low density of data, while for non-contact methods it is low accuracy. In this paper a method for fusion of data from two measurements of fundamentally different nature: high density low accuracy (HDLA) and low density high accuracy (LDHA) is presented to overcome the limitations of both measuring methods. In the proposed method the concept of virtual markers is used to find a representation of pairs of corresponding characteristic points in both sets of data. In each pair the coordinates of the point from contact measurements is treated as a reference for the corresponding point from non-contact measurement. Transformation enabling displacement of characteristic points from optical measurement to their match from contact measurements is determined and applied to the whole point cloud. The efficiency of the proposed algorithm was evaluated by comparison with data from a coordinate measuring machine (CMM). Three surfaces were used for this evaluation: plane, turbine blade and engine cover. For the planar surface the achieved improvement was of around 200 μm. Similar results were obtained for the turbine blade but for the engine cover the improvement was smaller. For both freeform surfaces the improvement was higher for raw data than for data after creation of mesh of triangles.

  6. Lithium-Based High Energy Density Flow Batteries

    Science.gov (United States)

    Bugga, Ratnakumar V. (Inventor); West, William C. (Inventor); Kindler, Andrew (Inventor); Smart, Marshall C. (Inventor)

    2014-01-01

    Systems and methods in accordance with embodiments of the invention implement a lithium-based high energy density flow battery. In one embodiment, a lithium-based high energy density flow battery includes a first anodic conductive solution that includes a lithium polyaromatic hydrocarbon complex dissolved in a solvent, a second cathodic conductive solution that includes a cathodic complex dissolved in a solvent, a solid lithium ion conductor disposed so as to separate the first solution from the second solution, such that the first conductive solution, the second conductive solution, and the solid lithium ionic conductor define a circuit, where when the circuit is closed, lithium from the lithium polyaromatic hydrocarbon complex in the first conductive solution dissociates from the lithium polyaromatic hydrocarbon complex, migrates through the solid lithium ionic conductor, and associates with the cathodic complex of the second conductive solution, and a current is generated.

  7. High energy density capacitor testing for the AFWL SHIVA

    Science.gov (United States)

    Smith, D. L.; Reinovsky, R. E.

    Lifetime testing and analysis of small samples of high energy density (HED) discharge capacitors at the AFWL were conducted to find a component suitable for upgrading the SHIVA capacitor bank to a 6 MJ facility. Evaluation was performed with discharge conditions of approximately 250 kA per capacitor at 60 to 70% reversal and 2 microsec quarter period. Dielectric systems including Kraft paper with caster oil impregnant and Kraft paper, polypropylene with DiOctyl Phthalate (DOP) impregnant were tested.

  8. Polypropylene-(high density polyethylene) precipitation from stirred solutions

    OpenAIRE

    Esperidião,Maria Cecília Azevedo; Galembeck,Fernando

    1993-01-01

    Texto completo: acesso restrito. p.993–997 The fast precipitation of mixtures of polypropylene (PP) with high density polyethylene (HDPE) from decalin solutions is affected by the stirring rate of the solutions. With fast stirring, two types of precipitates were obtained viz. globules dispersed in the liquid phase and fibres adhering to the stirrer. Studies by i.r., WAXD, DSC and optical microscopy indicated that the fibrous precipitate is more birefringent, richer in HDPE and richer in th...

  9. Flexible and Lightweight Fuel Cell with High Specific Power Density.

    Science.gov (United States)

    Ning, Fandi; He, Xudong; Shen, Yangbin; Jin, Hehua; Li, Qingwen; Li, Da; Li, Shuping; Zhan, Yulu; Du, Ying; Jiang, Jingjing; Yang, Hui; Zhou, Xiaochun

    2017-06-27

    Flexible devices have been attracting great attention recently due to their numerous advantages. But the energy densities of current energy sources are still not high enough to support flexible devices for a satisfactory length of time. Although proton exchange membrane fuel cells (PEMFCs) do have a high-energy density, traditional PEMFCs are usually too heavy, rigid, and bulky to be used in flexible devices. In this research, we successfully invented a light and flexible air-breathing PEMFC by using a new design of PEMFC and a flexible composite electrode. The flexible air-breathing PEMFC with 1 × 1 cm(2) working area can be as light as 0.065 g and as thin as 0.22 mm. This new PEMFC exhibits an amazing specific volume power density as high as 5190 W L(-1), which is much higher than traditional (air-breathing) PEMFCs. Also outstanding is that the flexible PEMFC retains 89.1% of its original performance after being bent 600 times, and it retains its original performance after being dropped five times from a height of 30 m. Moreover, the research has demonstrated that when stacked, the flexible PEMFCs are also useful in mobile applications such as mobile phones. Therefore, our research shows that PEMFCs can be made light, flexible, and suitable for applications in flexible devices. These innovative flexible PEMFCs may also notably advance the progress in the PEMFC field, because flexible PEMFCs can achieve high specific power density with small size, small volume, low weight, and much lower cost; they are also much easier to mass produce.

  10. Anti-Ferroelectric Ceramics for High Energy Density Capacitors

    Directory of Open Access Journals (Sweden)

    Aditya Chauhan

    2015-11-01

    Full Text Available With an ever increasing dependence on electrical energy for powering modern equipment and electronics, research is focused on the development of efficient methods for the generation, storage and distribution of electrical power. In this regard, the development of suitable dielectric based solid-state capacitors will play a key role in revolutionizing modern day electronic and electrical devices. Among the popular dielectric materials, anti-ferroelectrics (AFE display evidence of being a strong contender for future ceramic capacitors. AFE materials possess low dielectric loss, low coercive field, low remnant polarization, high energy density, high material efficiency, and fast discharge rates; all of these characteristics makes AFE materials a lucrative research direction. However, despite the evident advantages, there have only been limited attempts to develop this area. This article attempts to provide a focus to this area by presenting a timely review on the topic, on the relevant scientific advancements that have been made with respect to utilization and development of anti-ferroelectric materials for electric energy storage applications. The article begins with a general introduction discussing the need for high energy density capacitors, the present solutions being used to address this problem, and a brief discussion of various advantages of anti-ferroelectric materials for high energy storage applications. This is followed by a general description of anti-ferroelectricity and important anti-ferroelectric materials. The remainder of the paper is divided into two subsections, the first of which presents various physical routes for enhancing the energy storage density while the latter section describes chemical routes for enhanced storage density. This is followed by conclusions and future prospects and challenges which need to be addressed in this particular field.

  11. Density-functional calculations for rare-earth atoms and ions

    Energy Technology Data Exchange (ETDEWEB)

    Forstreuter, J.; Steinbeck, L.; Richter, M.; Eschrig, H. [Technische Universitaet Dresden, MPG-Arbeitsgruppe Elektronensysteme, D-01062 Dresden (Germany)

    1997-04-01

    Relativistic local-spin-density (RLSD) and self-interaction-corrected (SIC) RLSD calculations were performed for the whole series of the rare-earth elements. Ionization potentials and radial expectation values with 4f wave functions were calculated. Improvement on nearly all quantities is found for SIC calculations. Comparison with other calculational methods shows that for a description of rare-earth elements SIC-RLSD competes well in accuracy with all of them, including the most accurate quantum-chemical approach. This is important since the SIC calculation has the advantage of being suited for a description of localized f states in solids with a comparatively moderate effort. {copyright} {ital 1997} {ital The American Physical Society}

  12. High Energy Density Physics and Exotic Acceleration Schemes

    Energy Technology Data Exchange (ETDEWEB)

    Cowan, T.; /General Atomics, San Diego; Colby, E.; /SLAC

    2005-09-27

    The High Energy Density and Exotic Acceleration working group took as our goal to reach beyond the community of plasma accelerator research with its applications to high energy physics, to promote exchange with other disciplines which are challenged by related and demanding beam physics issues. The scope of the group was to cover particle acceleration and beam transport that, unlike other groups at AAC, are not mediated by plasmas or by electromagnetic structures. At this Workshop, we saw an impressive advancement from years past in the area of Vacuum Acceleration, for example with the LEAP experiment at Stanford. And we saw an influx of exciting new beam physics topics involving particle propagation inside of solid-density plasmas or at extremely high charge density, particularly in the areas of laser acceleration of ions, and extreme beams for fusion energy research, including Heavy-ion Inertial Fusion beam physics. One example of the importance and extreme nature of beam physics in HED research is the requirement in the Fast Ignitor scheme of inertial fusion to heat a compressed DT fusion pellet to keV temperatures by injection of laser-driven electron or ion beams of giga-Amp current. Even in modest experiments presently being performed on the laser-acceleration of ions from solids, mega-amp currents of MeV electrons must be transported through solid foils, requiring almost complete return current neutralization, and giving rise to a wide variety of beam-plasma instabilities. As keynote talks our group promoted Ion Acceleration (plenary talk by A. MacKinnon), which historically has grown out of inertial fusion research, and HIF Accelerator Research (invited talk by A. Friedman), which will require impressive advancements in space-charge-limited ion beam physics and in understanding the generation and transport of neutralized ion beams. A unifying aspect of High Energy Density applications was the physics of particle beams inside of solids, which is proving to

  13. High Intensity Femtosecond XUV Pulse Interactions with Atomic Clusters: Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Ditmire, Todd [Univ. of Texas, Austin, TX (United States). Center for High Energy Density Science

    2016-10-12

    We propose to expand our recent studies on the interactions of intense extreme ultraviolet (XUV) femtosecond pulses with atomic and molecular clusters. The work described follows directly from work performed under BES support for the past grant period. During this period we upgraded the THOR laser at UT Austin by replacing the regenerative amplifier with optical parametric amplification (OPA) using BBO crystals. This increased the contrast of the laser, the total laser energy to ~1.2 J , and decreased the pulse width to below 30 fs. We built a new all reflective XUV harmonic beam line into expanded lab space. This enabled an increase influence by a factor of 25 and an increase in the intensity by a factor of 50. The goal of the program proposed in this renewal is to extend this class of experiments to available higher XUV intensity and a greater range of wavelengths. In particular we plan to perform experiments to confirm our hypothesis about the origin of the high charge states in these exploding clusters, an effect which we ascribe to plasma continuum lowering (ionization potential depression) in a cluster nano-­plasma. To do this we will perform experiments in which XUV pulses of carefully chosen wavelength irradiate clusters composed of only low-Z atoms and clusters with a mixture of this low-­Z atom with higher Z atoms. The latter clusters will exhibit higher electron densities and will serve to lower the ionization potential further than in the clusters composed only of low Z atoms. This should have a significant effect on the charge states produced in the exploding cluster. We will also explore the transition of explosions in these XUV irradiated clusters from hydrodynamic expansion to Coulomb explosion. The work proposed here will explore clusters of a wider range of constituents, including clusters from solids. Experiments on clusters from solids will be enabled by development we performed during the past grant period in which we constructed and

  14. A review of atomic layer deposition providing high performance lithium sulfur batteries

    Science.gov (United States)

    Yan, Bo; Li, Xifei; Bai, Zhimin; Song, Xiaosheng; Xiong, Dongbin; Zhao, Mengli; Li, Dejun; Lu, Shigang

    2017-01-01

    With the significant obstacles that have been conquered in lithium-sulfur (Li-S) batteries, it is urgent to impel accelerating development of room-temperature Li-S batteries with high energy density and long-term stability. In view of the unique solid-liquid-solid conversion processes of Li-S batteries, however, designing effective strategies to address the insulativity and volume effect of cathode, shuttle of soluble polysulfides, and/or safety hazard of Li metal anode has been challenging. An atomic layer deposition (ALD) is a representative thin film technology with exceptional capabilities in developing atomic-precisely conformal films. It has been demonstrated to be a promise strategy of solving emerging issues in advanced electrical energy storage (EES) devices via the surface modification and/or the fabrication of complex nanostructured materials. In this review, the recent developments and significances on how ALD improves the performance of Li-S batteries were discussed in detail. Significant attention mainly focused on the various strategies with the use of ALD to refine the electrochemical interfaces and cell configurations. Furthermore, the novel opportunities and perspective associated with ALD for future research directions were summarized. This review may boost the development and application of advanced Li-S batteries using ALD.

  15. High-Throughput Fabrication of Resonant Metamaterials with Ultrasmall Coaxial Apertures via Atomic Layer Lithography.

    Science.gov (United States)

    Yoo, Daehan; Nguyen, Ngoc-Cuong; Martin-Moreno, Luis; Mohr, Daniel A; Carretero-Palacios, Sol; Shaver, Jonah; Peraire, Jaime; Ebbesen, Thomas W; Oh, Sang-Hyun

    2016-03-09

    We combine atomic layer lithography and glancing-angle ion polishing to create wafer-scale metamaterials composed of dense arrays of ultrasmall coaxial nanocavities in gold films. This new fabrication scheme makes it possible to shrink the diameter and increase the packing density of 2 nm-gap coaxial resonators, an extreme subwavelength structure first manufactured via atomic layer lithography, both by a factor of 100 with respect to previous studies. We demonstrate that the nonpropagating zeroth-order Fabry-Pérot mode, which possesses slow light-like properties at the cutoff resonance, traps infrared light inside 2 nm gaps (gap volume ∼ λ(3)/10(6)). Notably, the annular gaps cover only 3% or less of the metal surface, while open-area normalized transmission is as high as 1700% at the epsilon-near-zero (ENZ) condition. The resulting energy accumulation alongside extraordinary optical transmission can benefit applications in nonlinear optics, optical trapping, and surface-enhanced spectroscopies. Furthermore, because the resonance wavelength is independent of the cavity length and dramatically red shifts as the gap size is reduced, large-area arrays can be constructed with λresonance ≫ period, making this fabrication method ideal for manufacturing resonant metamaterials.

  16. High energy density Z-pinch plasmas using flow stabilization

    Energy Technology Data Exchange (ETDEWEB)

    Shumlak, U., E-mail: shumlak@uw.edu; Golingo, R. P., E-mail: shumlak@uw.edu; Nelson, B. A., E-mail: shumlak@uw.edu; Bowers, C. A., E-mail: shumlak@uw.edu; Doty, S. A., E-mail: shumlak@uw.edu; Forbes, E. G., E-mail: shumlak@uw.edu; Hughes, M. C., E-mail: shumlak@uw.edu; Kim, B., E-mail: shumlak@uw.edu; Knecht, S. D., E-mail: shumlak@uw.edu; Lambert, K. K., E-mail: shumlak@uw.edu; Lowrie, W., E-mail: shumlak@uw.edu; Ross, M. P., E-mail: shumlak@uw.edu; Weed, J. R., E-mail: shumlak@uw.edu [Aerospace and Energetics Research Program, University of Washington, Seattle, Washington, 98195-2250 (United States)

    2014-12-15

    The ZaP Flow Z-Pinch research project[1] at the University of Washington investigates the effect of sheared flows on MHD instabilities. Axially flowing Z-pinch plasmas are produced that are 100 cm long with a 1 cm radius. The plasma remains quiescent for many radial Alfvén times and axial flow times. The quiescent periods are characterized by low magnetic mode activity measured at several locations along the plasma column and by stationary visible plasma emission. Plasma evolution is modeled with high-resolution simulation codes – Mach2, WARPX, NIMROD, and HiFi. Plasma flow profiles are experimentally measured with a multi-chord ion Doppler spectrometer. A sheared flow profile is observed to be coincident with the quiescent period, and is consistent with classical plasma viscosity. Equilibrium is determined by diagnostic measurements: interferometry for density; spectroscopy for ion temperature, plasma flow, and density[2]; Thomson scattering for electron temperature; Zeeman splitting for internal magnetic field measurements[3]; and fast framing photography for global structure. Wall stabilization has been investigated computationally and experimentally by removing 70% of the surrounding conducting wall to demonstrate no change in stability behavior.[4] Experimental evidence suggests that the plasma lifetime is only limited by plasma supply and current waveform. The flow Z-pinch concept provides an approach to achieve high energy density plasmas,[5] which are large, easy to diagnose, and persist for extended durations. A new experiment, ZaP-HD, has been built to investigate this approach by separating the flow Z-pinch formation from the radial compression using a triaxial-electrode configuration. This innovation allows more detailed investigations of the sheared flow stabilizing effect, and it allows compression to much higher densities than previously achieved on ZaP by reducing the linear density and increasing the pinch current. Experimental results and

  17. Aromatic Polyurea Possessing High Electrical Energy Density and Low Loss

    Science.gov (United States)

    Thakur, Yash; Lin, Minren; Wu, Shan; Zhang, Q. M.

    2016-10-01

    We report the development of a dielectric polymer, poly (ether methyl ether urea) (PEMEU), which possesses a dielectric constant of 4 and is thermally stable up to 150°C. The experimental results show that the ether units are effective in softening the rigid polymer and making it thermally processable, while the high dipole moment of urea units and glass structure of the polymer leads to a low dielectric loss and low conduction loss. As a result, PEMEU high quality thin films can be fabricated which exhibit exceptionally high breakdown field of >1.5 GV/m, and a low conduction loss at fields up to the breakdown. Consequently, the PEMEU films exhibit a high charge-discharge efficiency of 90% and a high discharged energy density of 36 J/cm3.

  18. High power density reactors based on direct cooled particle beds

    Science.gov (United States)

    Powell, J. R.; Horn, F. L.

    Reactors based on direct cooled High Temperature Gas Cooled Reactor (HTGR) type particle fuel are described. The small diameter particle fuel is packed between concentric porous cylinders to make annular fuel elements, with the inlet coolant gas flowing inwards. Hot exit gas flows out along the central channel of each element. Because of the very large heat transfer area in the packed beds, power densities in particle bed reactors (PBRs) are extremely high resulting in compact, lightweight systems. Coolant exit temperatures are high, because of the ceramic fuel temperature capabilities, and the reactors can be ramped to full power and temperature very rapidly. PBR systems can generate very high burst power levels using open cycle hydrogen coolant, or high continuous powers using closed cycle helium coolant. PBR technology is described and development requirements assessed.

  19. High-density cervical ureaplasma urealyticum colonization in pregnant women

    Directory of Open Access Journals (Sweden)

    Ranđelović Gordana

    2006-01-01

    Full Text Available Background/aim: Ureaplasma urealyticum, a common commensal of the female lower genital tract, has been observed as an important opportunistic pathogen during pregnancy. The aims of this study were to determine the degree of cervical colonization with U. urealyticum in pregnant women with risk pregnancy and in pregnant women with normal term delivery and to evaluate the correlation between high-density cervical U. urealyticum colonization and premature rupture of membranes (PROM as well. Methods. This research was conducted on the samples comprising 130 hospitalized pregnant women with threatening preterm delivery and premature rupture of membranes. The control group consisted of 39 pregnant women with term delivery without PROM. In addition to standard bacteriological examination and performing direct immunofluorescence test to detect Chlamydia trachomatis, cervical swabs were also examined for the presence of U. urealyticum and Mycoplasma hominis by commercially available Mycofast Evolution 2 test (International Microbio, France. Results. The number of findings with isolated high-density U. urealyticum in the target group was 69 (53.08%, while in the control group was 14 (35.90%. Premature rupture of membranes (PROM occurred in 43 (33.08% examinees: 29 were pPROM, and 14 were PROM. The finding of U.urealyticum ≥104 was determined in 25 (58.14% pregnant women with rupture, 17 were pPROM, and 8 were PROM. There was statistically significant difference in the finding of high-density U. urealyticum between the pregnant women with PROM and the control group (χ² = 4.06, p < 0.05. U. urealyticum was predominant bacterial species found in 62.79% of isolates in the PROM cases, while in 32.56% it was isolated alone. Among the 49 pregnant women with preterm delivery, pPROM occurred in 29 (59.18% examinees, and in 70.83% of pregnant women with findings of high-density U. urealyticum pPROM was observed. Conclusion. Cervical colonization with U

  20. Atomic layer deposition encapsulated activated carbon electrodes for high voltage stable supercapacitors.

    Science.gov (United States)

    Hong, Kijoo; Cho, Moonkyu; Kim, Sang Ouk

    2015-01-28

    Operating voltage enhancement is an effective route for high energy density supercapacitors. Unfortunately, widely used activated carbon electrode generally suffers from poor electrochemical stability over 2.5 V. Here we present atomic layer deposition (ALD) encapsulation of activated carbons for high voltage stable supercapacitors. Two-nanometer-thick Al2O3 dielectric layers are conformally coated at activated carbon surface by ALD, well-maintaining microporous morphology. Resultant electrodes exhibit excellent stability at 3 V operation with 39% energy density enhancement from 2.5 V operation. Because of the protection of surface functional groups and reduction of electrolyte degradation, 74% of initial voltage was maintained 50 h after full charge, and 88% of capacitance was retained after 5000 cycles at 70 °C accelerated test, which correspond to 31 and 17% improvements from bare activated carbon, respectively. This ALD-based surface modification offers a general method to enhance electrochemical stability of carbon materials for diverse energy and environmental applications.

  1. High Density Thermal Energy Storage with Supercritical Fluids

    Science.gov (United States)

    Ganapathi, Gani B.; Wirz, Richard

    2012-01-01

    A novel approach to storing thermal energy with supercritical fluids is being investigated, which if successful, promises to transform the way thermal energy is captured and utilized. The use of supercritical fluids allows cost-affordable high-density storage with a combination of latent heat and sensible heat in the two-phase as well as the supercritical state. This technology will enhance penetration of several thermal power generation applications and high temperature water for commercial use if the overall cost of the technology can be demonstrated to be lower than the current state-of-the-art molten salt using sodium nitrate and potassium nitrate eutectic mixtures.

  2. Areal density optimizations for heat-assisted magnetic recording of high-density media

    Science.gov (United States)

    Vogler, Christoph; Abert, Claas; Bruckner, Florian; Suess, Dieter; Praetorius, Dirk

    2016-06-01

    Heat-assisted magnetic recording (HAMR) is hoped to be the future recording technique for high-density storage devices. Nevertheless, there exist several realization strategies. With a coarse-grained Landau-Lifshitz-Bloch model, we investigate in detail the benefits and disadvantages of a continuous and pulsed laser spot recording of shingled and conventional bit-patterned media. Additionally, we compare single-phase grains and bits having a bilayer structure with graded Curie temperature, consisting of a hard magnetic layer with high TC and a soft magnetic one with low TC, respectively. To describe the whole write process as realistically as possible, a distribution of the grain sizes and Curie temperatures, a displacement jitter of the head, and the bit positions are considered. For all these cases, we calculate bit error rates of various grain patterns, temperatures, and write head positions to optimize the achievable areal storage density. Within our analysis, shingled HAMR with a continuous laser pulse moving over the medium reaches the best results and thus has the highest potential to become the next-generation storage device.

  3. Construction and validation of an atomic model for bacterial TSPO from electron microscopy density, evolutionary constraints, and biochemical and biophysical data.

    Science.gov (United States)

    Hinsen, Konrad; Vaitinadapoule, Aurore; Ostuni, Mariano A; Etchebest, Catherine; Lacapere, Jean-Jacques

    2015-02-01

    The 18 kDa protein TSPO is a highly conserved transmembrane protein found in bacteria, yeast, animals and plants. TSPO is involved in a wide range of physiological functions, among which the transport of several molecules. The atomic structure of monomeric ligand-bound mouse TSPO in detergent has been published recently. A previously published low-resolution structure of Rhodobacter sphaeroides TSPO, obtained from tubular crystals with lipids and observed in cryo-electron microscopy, revealed an oligomeric structure without any ligand. We analyze this electron microscopy density in view of available biochemical and biophysical data, building a matching atomic model for the monomer and then the entire crystal. We compare its intra- and inter-molecular contacts with those predicted by amino acid covariation in TSPO proteins from evolutionary sequence analysis. The arrangement of the five transmembrane helices in a monomer of our model is different from that observed for the mouse TSPO. We analyze possible ligand binding sites for protoporphyrin, for the high-affinity ligand PK 11195, and for cholesterol in TSPO monomers and/or oligomers, and we discuss possible functional implications.

  4. Path to Efficient Lower Hybrid Current Drive at High Density

    Science.gov (United States)

    Baek, S. G.; Bonoli, P. T.; Brunner, D.; Faust, I.; Labombard, B. L.; Parker, R. R.; Shiraiwa, S.; Wallace, G. M.; Wukitch, S.

    2015-11-01

    Recovery of lower hybrid current drive (LHCD) efficiency at high density was demonstrated on Alcator C-Mod by modifying the scrape-off layer (SOL) plasma. RF probe measurements around the C-Mod tokamak indicate that the LH wave amplitude at the high field side wall significantly attenuates with plasma density. This is interpreted as enhanced collisional loss due to the increase in the SOL density and width. By taking advantage of the narrower SOL width by doubling plasma current to 1.1 MA, it is found that the LH wave amplitude maintains its strength, and an effective current drive is extended to above 1x10e20 m-3. An order of magnitude increase in non-thermal Bremsstrahlung emission is consistent with ray-tracing results which take into account the change of SOL profiles with current. In the coming campaign, a further investigation on the role of the SOL plasma is planned by raising plasma current above 1.1 MA. This will be aided with newly developed RF magnetic loop antennas mounted on a radially movable probe head. This system is expected to intercept the LH resonance cone on the first pass, allowing us to measure radial profiles of both the wave amplitude and dominant parallel wavenumber in the SOL for the first time. These data will be compared with the GENRAY ray-tracing code. Work supported by USDoE awards DE-FC02-99ER54512.

  5. Patterned Platinum Etching Studies in an Argon High Density Plasma

    Science.gov (United States)

    Delprat, Sébastien; Chaker, Mohamed; Margot, Joëlle; Pépin, Henri; Tan, Liang; Smy, Tom

    1998-10-01

    A high-density surface-wave Ar plasma operated in the low pressure regime is used to study pure physical etching characteristics of platinum thin films. The platinum samples are RF biased so as to obtain a maximum DC self-bias voltage of 150 V. The sputter-etching characteristics are investigated as a function of the magnetic field intensity, the self-bias voltage and the gas pressure. At 1 mtorr, the etch rate is found to be a unique linear function of both the self-bias voltage and the ion density, independently of the magnetic field intensity value. However, even though the ion density increases, the etch rate is found to decrease with increasing pressure. In the low pressure regime, etch rates as high as 2000 A/min are obtained with a good selectivity over resist. Without any optimization of the etching process, we were able to etch 0.5 micron Pt trenches, 0.6 micron thick yielding fence-free profiles and sidewall angles (75º) that already meets the present industrial requirements of NVRAM technology.

  6. Transmutation of minor actinides discharged from LMFBR spent fuel in a high power density fusion reactor

    Energy Technology Data Exchange (ETDEWEB)

    Uebeyli, Mustafa E-mail: mubeyli@gazi.edu.tr

    2004-12-01

    Significant amounts of nuclear wastes consisting of plutonium, minor actinides and long lived fission products are produced during the operation of commercial nuclear power plants. Therefore, the destruction of these wastes is very important with respect to public health, environment and also the future of nuclear energy. In this study, transmutation of minor actinides (MAs) discharged from LMFBR spent fuel in a high power density fusion reactor has been investigated under a neutron wall load of 10 MW/m{sup 2} for an operation period of 10 years. Also, the effect of MA percentage on the transmutation has been examined. The fuel zone, containing MAs as spheres cladded with W-5Re, has been located behind the first wall to utilize the high neutron flux for transmutation effectively. Helium at 40 atm has been used as an energy carrier. At the end of the operation period, the total burning and transmutation are greater than the total buildups in all investigated cases, and very high burnups (420-470 GWd/tHM) are reached, depending on the MA content. The total transmutation rate values are 906 and 979 kg/GW{sub th} year at startup and decrease to 140 and 178 kg/GW{sub th} year at the end of the operation for fuel with 10% and 20% MA, respectively. Over an operation period of 10 years, the effective half lives decrease from 2.38, 2.21 and 3.08 years to 1.95, 1.80 and 2.59 years for {sup 237}Np, {sup 241}Am and {sup 243}Am, respectively. Total atomic densities decrease exponentially during the operation period. The reductions in the total atomic densities with respect to the initial ones are 79%, 81%, 82%, 83%, 85% and 86% for 10%, 12%, 14%, 16%, 18% and 20% MAs, respectively.

  7. On the opportunity of spectroscopic determination of absolute atomic densities in non-equilibrium plasmas from measured relative intensities within resonance multiplets distorted by self-absorption

    CERN Document Server

    Lavrov, B P

    2007-01-01

    The opportunities of the application of the recently proposed approach in optical emission spectroscopy of non-equilibrium plasmas have been studied. The approach consists of several methods of the determination of {\\em absolute} particle densities of atoms from measured {\\em relative} intensities within resonance multiplets distorted by self-absorption. All available spectroscopic data concerning resonance spectral lines of atoms having multiplet ground states from boron up to gallium were analyzed. It is found that in the case of C, O, F, S and Cl atoms an application of the methods needs VUV technique, while densities of B, Al, Si, Sc, Ti, V, Co, Ni, Ga atoms may be obtained by means of the intensity measurements in UV and visible parts of emission spectra suitable for ordinary spectrometers used for optical diagnostics and monitoring of non-equilibrium plasmas including industrial plasma technologies.

  8. High Power Density Power Electronic Converters for Large Wind Turbines

    DEFF Research Database (Denmark)

    Senturk, Osman Selcuk

    In large wind turbines (in MW and multi-MW ranges), which are extensively utilized in wind power plants, full-scale medium voltage (MV) multi-level (ML) voltage source converters (VSCs) are being more preferably employed nowadays for interfacing these wind turbines with electricity grids...... assessments of these specific VSCs so that their power densities and reliabilities are quantitatively determined, which requires extensive utilization of the electro-thermal models of the VSCs under investigation. In this thesis, the three-level neutral-point-clamped VSCs (3L-NPC-VSCs), which are classified......-HB-VSCs). As the switch technology for realizing these 3L-VSCs, press-pack IGBTs are chosen to ensure high power density and reliability. Based on the selected 3L-VSCs and switch technology, the converter electro-thermal models are developed comprehensively, implemented practically, and validated via a full-scale 3L...

  9. Structural, electronic, and vibrational properties of high-density amorphous silicon: a first-principles molecular-dynamics study.

    Science.gov (United States)

    Morishita, Tetsuya

    2009-05-21

    We report a first-principles study of the structural, electronic, and dynamical properties of high-density amorphous (HDA) silicon, which was found to be formed by pressurizing low-density amorphous (LDA) silicon (a normal amorphous Si) [T. Morishita, Phys. Rev. Lett. 93, 055503 (2004); P. F. McMillan, M. Wilson, D. Daisenberger, and D. Machon, Nature Mater. 4, 680 (2005)]. Striking structural differences between HDA and LDA are revealed. The LDA structure holds a tetrahedral network, while the HDA structure contains a highly distorted tetrahedral network. The fifth neighboring atom in HDA tends to be located at an interstitial position of a distorted tetrahedron composed of the first four neighboring atoms. Consequently, the coordination number of HDA is calculated to be approximately 5 unlike that of LDA. The electronic density of state (EDOS) shows that HDA is metallic, which is consistent with a recent experimental measurement of the electronic resistance of HDA Si. We find from local EDOS that highly distorted tetrahedral configurations enhance the metallic nature of HDA. The vibrational density of state (VDOS) also reflects the structural differences between HDA and LDA. Some of the characteristic vibrational modes of LDA are dematerialized in HDA, indicating the degradation of covalent bonds. The overall profile of the VDOS for HDA is found to be an intermediate between that for LDA and liquid Si under pressure (high-density liquid Si).

  10. Microelectromechanical high-density energy storage/rapid release system

    Science.gov (United States)

    Rodgers, M. Steven; Allen, James J.; Meeks, Kent D.; Jensen, Brian D.; Miller, Samuel L.

    1999-08-01

    One highly desirable characteristic of electrostatically driven microelectromechanical systems (MEMS) is that they consume very little power. The corresponding drawback is that the force they produce may be inadequate for many applications. It has previously been demonstrated that gear reduction units or microtransmissions can substantially increase the torque generated by microengines. Operating speed, however, is also reduced by the transmission gear ratio. Some applications require both high speed and high force. If this output is only required for a limited period of time, then energy could be stored in a mechanical system and rapidly released upon demand. We have designed, fabricated, and demonstrated a high-density energy storage/rapid release system that accomplishes this task. Built using a 5-level surface micromachining technology, the assembly closely resembles a medieval crossbow. Energy releases on the order of tens of nanojoules have already been demonstrated, and significantly higher energy systems are under development.

  11. Highly stable atomic vector magnetometer based on free spin precession.

    Science.gov (United States)

    Afach, S; Ban, G; Bison, G; Bodek, K; Chowdhuri, Z; Grujić, Z D; Hayen, L; Hélaine, V; Kasprzak, M; Kirch, K; Knowles, P; Koch, H-C; Komposch, S; Kozela, A; Krempel, J; Lauss, B; Lefort, T; Lemière, Y; Mtchedlishvili, A; Naviliat-Cuncic, O; Piegsa, F M; Prashanth, P N; Quéméner, G; Rawlik, M; Ries, D; Roccia, S; Rozpedzik, D; Schmidt-Wellenburg, P; Severjins, N; Weis, A; Wursten, E; Wyszynski, G; Zejma, J; Zsigmond, G

    2015-08-24

    We present a magnetometer based on optically pumped Cs atoms that measures the magnitude and direction of a 1 μT magnetic field. Multiple circularly polarized laser beams were used to probe the free spin precession of the Cs atoms. The design was optimized for long-time stability and achieves a scalar resolution better than 300 fT for integration times ranging from 80 ms to 1000 s. The best scalar resolution of less than 80 fT was reached with integration times of 1.6 to 6 s. We were able to measure the magnetic field direction with a resolution better than 10 μrad for integration times from 10 s up to 2000 s.

  12. Selective addressing of high-rank atomic polarization moments

    CERN Document Server

    Yashchuk, V V; Gawlik, W; Kimball, D F; Malakyan, Y P; Rochester, S M; Malakyan, Yu. P.

    2003-01-01

    We describe a method of selective generation and study of polarization moments of up to the highest rank $\\kappa=2F$ possible for a quantum state with total angular momentum $F$. The technique is based on nonlinear magneto-optical rotation with frequency-modulated light. Various polarization moments are distinguished by the periodicity of light-polarization rotation induced by the atoms during Larmor precession and exhibit distinct light-intensity and frequency dependences. We apply the method to study polarization moments of $^{87}$Rb atoms contained in a vapor cell with antirelaxation coating. Distinct ultra-narrow (1-Hz wide) resonances, corresponding to different multipoles, appear in the magnetic-field dependence of the optical rotation. The use of the highest-multipole resonances has important applications in quantum and nonlinear optics and in magnetometry.

  13. Toward Low-Cost, High-Energy Density, and High-Power Density Lithium-Ion Batteries

    Science.gov (United States)

    Li, Jianlin; Du, Zhijia; Ruther, Rose E.; AN, Seong Jin; David, Lamuel Abraham; Hays, Kevin; Wood, Marissa; Phillip, Nathan D.; Sheng, Yangping; Mao, Chengyu; Kalnaus, Sergiy; Daniel, Claus; Wood, David L.

    2017-06-01

    Reducing cost and increasing energy density are two barriers for widespread application of lithium-ion batteries in electric vehicles. Although the cost of electric vehicle batteries has been reduced by 70% from 2008 to 2015, the current battery pack cost (268/kWh in 2015) is still >2 times what the USABC targets (125/kWh). Even though many advancements in cell chemistry have been realized since the lithium-ion battery was first commercialized in 1991, few major breakthroughs have occurred in the past decade. Therefore, future cost reduction will rely on cell manufacturing and broader market acceptance. This article discusses three major aspects for cost reduction: (1) quality control to minimize scrap rate in cell manufacturing; (2) novel electrode processing and engineering to reduce processing cost and increase energy density and throughputs; and (3) material development and optimization for lithium-ion batteries with high-energy density. Insights on increasing energy and power densities of lithium-ion batteries are also addressed.

  14. Toward Low-Cost, High-Energy Density, and High-Power Density Lithium-Ion Batteries

    Science.gov (United States)

    Li, Jianlin; Du, Zhijia; Ruther, Rose E.; AN, Seong Jin; David, Lamuel Abraham; Hays, Kevin; Wood, Marissa; Phillip, Nathan D.; Sheng, Yangping; Mao, Chengyu; Kalnaus, Sergiy; Daniel, Claus; Wood, David L.

    2017-09-01

    Reducing cost and increasing energy density are two barriers for widespread application of lithium-ion batteries in electric vehicles. Although the cost of electric vehicle batteries has been reduced by 70% from 2008 to 2015, the current battery pack cost (268/kWh in 2015) is still >2 times what the USABC targets (125/kWh). Even though many advancements in cell chemistry have been realized since the lithium-ion battery was first commercialized in 1991, few major breakthroughs have occurred in the past decade. Therefore, future cost reduction will rely on cell manufacturing and broader market acceptance. This article discusses three major aspects for cost reduction: (1) quality control to minimize scrap rate in cell manufacturing; (2) novel electrode processing and engineering to reduce processing cost and increase energy density and throughputs; and (3) material development and optimization for lithium-ion batteries with high-energy density. Insights on increasing energy and power densities of lithium-ion batteries are also addressed.

  15. Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach.

    Science.gov (United States)

    Sun, Y Y; Kim, Yong-Hyun; Lee, Kyuho; Zhang, S B

    2008-10-21

    Density functional theory (DFT) in the commonly used local density or generalized gradient approximation fails to describe van der Waals (vdW) interactions that are vital to organic, biological, and other molecular systems. Here, we propose a simple, efficient, yet accurate local atomic potential (LAP) approach, named DFT+LAP, for including vdW interactions in the framework of DFT. The LAPs for H, C, N, and O are generated by fitting the DFT+LAP potential energy curves of small molecule dimers to those obtained from coupled cluster calculations with single, double, and perturbatively treated triple excitations, CCSD(T). Excellent transferability of the LAPs is demonstrated by remarkable agreement with the JSCH-2005 benchmark database [P. Jurecka et al. Phys. Chem. Chem. Phys. 8, 1985 (2006)], which provides the interaction energies of CCSD(T) quality for 165 vdW and hydrogen-bonded complexes. For over 100 vdW dominant complexes in this database, our DFT+LAP calculations give a mean absolute deviation from the benchmark results less than 0.5 kcal/mol. The DFT+LAP approach involves no extra computational cost other than standard DFT calculations and no modification of existing DFT codes, which enables straightforward quantum simulations, such as ab initio molecular dynamics, on biomolecular systems, as well as on other organic systems.

  16. Theoretical study on β-aminoacroleine; Density functional theory, atoms in molecules theory and natural bond orbitals studies

    Indian Academy of Sciences (India)

    Heidar Raissi; Mehdi Yoosefian; Effat Moshfeghi; Farzaneh Farzad

    2012-05-01

    The characteristics of the intramolecular hydrogen bonding for a series of 19 different derivatives of -aminoacroleine have been systematically analysed at the B3LYP/6-31G∗∗ level of theory. The topological properties of the electron density distributions for N-H$\\cdots$O intramolecular bridges have been analysed by the Bader theory of atoms in molecules. The electron density () and Laplacian (∇2 ρ) properties at critical points of the relevant bonds, estimated by AIM calculations, showed that N-H$\\cdots$O have low and positive character (∇2 ρ > 0), consistent with electrostatic character of the hydrogen bond. The vibrational study of the hydrogen bonded systems showed negative (red) shifts for the (N−H) stretching mode. The -electron delocalization parameter () as a geometrical indicator of a local aromaticity and the geometry-based HOMA have also been calculated. Furthermore, the analysis of hydrogen bond in this molecule and its derivatives by natural bond orbital (NBO) methods support the DFT results. The results of AIM and NBO analysis as well as (N−H) were further used for estimation of the hydrogen bonding interactions and the forces driving their formation. The various correlations were found between geometrical, energetic and topological parameters. The substituent effect was also analysed and it was found that the strongest hydrogen bonds exist for N+(CH3)3 and Cl substituents while the weakest ones for COOCH3.

  17. High Fidelity Simulation of Atomization in Diesel Engine Sprays

    Science.gov (United States)

    2015-09-01

    sprays, volume of fluids, CFD, diesel 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT UU 18. NUMBER OF PAGES 16 19a. NAME OF...Reynolds number, Re = 3000. In a related study, Desjardins con- ducted detailed numerical simulations ( DNS ) of primary atomization for several values...model development. Note that, as with most other DNS studies, no quantitative comparison to experimental data is typically provided. The need to

  18. Effect of Cu Content on Atomic Positions of Ti50Ni50−xCux Shape Memory Alloys Based on Density Functional Theory Calculations

    Directory of Open Access Journals (Sweden)

    Liangliang Gou

    2015-11-01

    Full Text Available The study of crystal structures in shape memory alloys is of fundamental importance for understanding the shape memory effect. In order to investigate the mechanism of how Cu content affects martensite crystal structures of TiNiCu alloys, the present research examines the atomic displacement of Ti50Ni50−xCux (x = 0, 5, 12.5, 15, 18.75, 20, 25 shape memory alloys using density functional theory (DFT. By the introduction of Cu atoms into TiNi martensite crystal to replace Ni, the displacements of Ti and Ni/Cu atoms along the x-axis are obvious, but they are minimal along the y- and z-axes. It is found that along the x-axis, the two Ti atoms in the unit cell move in opposite directions, and the same occurred with the two Ni/Cu atoms. With increasing Cu content, the distance between the two Ni/Cu atoms increases while the Ti atoms draw closer along the x-axis, leading to a rotation of the (100 plane, which is responsible for the decrease in the monoclinic angle. It is also found that the displacements of both Ti atoms and Ni/Cu atoms along the x-axis are progressive, which results in a gradual change of monoclinic angle and a transition to B19 martensite crystal structure.

  19. Multifractal analysis of high resolution solar wind proton density measurements

    Science.gov (United States)

    Sorriso-Valvo, Luca; Carbone, Francesco; Leonardis, Ersilia; Chen, Christopher H. K.; Šafránková, Jana; Němeček, Zdenek

    2017-03-01

    The solar wind is a highly turbulent medium, with a high level of field fluctuations throughout a broad range of scales. These include an inertial range where a turbulent cascade is assumed to be active. The solar wind cascade shows intermittency, which however may depend on the wind conditions. Recent observations have shown that ion-scale magnetic turbulence is almost self-similar, rather than intermittent. A similar result was observed for the high resolution measurements of proton density provided by the spacecraft Spektr-R. Intermittency may be interpreted as the result of the multifractal properties of the turbulent cascade. In this perspective, this paper is devoted to the description of the multifractal properties of the high resolution density measurements. In particular, we have used the standard coarse-graining technique to evaluate the generalized dimensions Dq , and from these the multifractal spectrum f (α) , in two ranges of scale. A fit with the p-model for intermittency provided a quantitative measure of multifractality. Such indicator was then compared with alternative measures: the width of the multifractal spectrum, the peak of the kurtosis, and its scaling exponent. The results indicate that the small-scale fluctuations are multifractal, and suggest that different measures of intermittency are required to fully understand the small scale cascade.

  20. Ultra-Stretchable Interconnects for High-Density Stretchable Electronics

    Directory of Open Access Journals (Sweden)

    Salman Shafqat

    2017-09-01

    Full Text Available The exciting field of stretchable electronics (SE promises numerous novel applications, particularly in-body and medical diagnostics devices. However, future advanced SE miniature devices will require high-density, extremely stretchable interconnects with micron-scale footprints, which calls for proven standardized (complementary metal-oxide semiconductor (CMOS-type process recipes using bulk integrated circuit (IC microfabrication tools and fine-pitch photolithography patterning. Here, we address this combined challenge of microfabrication with extreme stretchability for high-density SE devices by introducing CMOS-enabled, free-standing, miniaturized interconnect structures that fully exploit their 3D kinematic freedom through an interplay of buckling, torsion, and bending to maximize stretchability. Integration with standard CMOS-type batch processing is assured by utilizing the Flex-to-Rigid (F2R post-processing technology to make the back-end-of-line interconnect structures free-standing, thus enabling the routine microfabrication of highly-stretchable interconnects. The performance and reproducibility of these free-standing structures is promising: an elastic stretch beyond 2000% and ultimate (plastic stretch beyond 3000%, with <0.3% resistance change, and >10 million cycles at 1000% stretch with <1% resistance change. This generic technology provides a new route to exciting highly-stretchable miniature devices.