Science.gov

Sample records for 3d valence states

  1. Ground-state rotational constants of 12CH 3D

    NASA Astrophysics Data System (ADS)

    Chackerian, C.; Guelachvili, G.

    1980-12-01

    An analysis of ground-state combination differences in the ν2( A1) fundamental band of 12CH 3D ( ν0 = 2200.03896 cm -1) has been made to yield values for the rotational constants B0, D0J, D0JK, H0JJJ, H0JJK, H0JKK, LJJJJ, L0JJJK, and order of magnitude values for L0JJKK and L0JKKK. These constants should be useful in assisting radio searches for this molecule in astrophysical sources. In addition, splittings of A1A2 levels ( J ≥ 17, K = 3) have been measured in both the ground and excited vibrational states of this band.

  2. XPEEM valence state imaging of mineral micro-intergrowths with a spatial resolution of 100nm

    NASA Astrophysics Data System (ADS)

    Smith, A. D.; Schofield, P. F.; Scholl, A.; Pattrick, R. A. D.; Bridges, J. C.

    2003-03-01

    The crystal chemistry and textural relationships of minerals hold a vast amount of information relating to the formation, history and stability of natural materials. The application of soft X-ray spectroscopy to mineralogical material has revealed that 2p (L{2,3}) spectra provide a sensitive fingerprint of the electronic states of 3d metals. In bulk powdered samples much of the textural and microstructural information is lost, but the area-selectivity capability of X-ray Photo-Emission Electron Microscopy (XPEEM) provides the ability to obtain valence state information from mineral intergrowths with a submicron spatial resolution. Using the state-of-the-art PEEM2 facility on beamline 7.3.1.1 at the Advanced Light Source, Berkeley, USA, a range of minerals, mineral intergrowths and mineralogical textures have been studied for a broad suite of geological, planetary and environmental science materials. High-quality, multi-element valence images have been obtained showing the distribution/variation of the metal valence states across single grains or mineral intergrowths/textures at the l00 nm scale and quantitative valence state ratios can be obtained from areas of 0.01 μ m^2.

  3. State-Of of 3d National Mapping in 2016

    NASA Astrophysics Data System (ADS)

    Stoter, Jantien; Vallet, Bruno; Lithen, Thomas; Pla, Maria; Wozniak, Piotr; Kellenberger, Tobias; Streilein, Andre; Ilves, Risto; Ledoux, Hugo

    2016-06-01

    Techniques for 3D mapping are maturing. At the same time the need for 3D data is increasing. This has pushed national (and regional) mapping agencies (NMAs) to consider extending their traditional task of providing topographic data into the third dimension. To show how research results in 3D mapping obtained over the past twenty years have been adopted by practice, this paper presents the ongoing work on 3D mapping within seven NMAs, all member of the 3D Special Interest Group of European Spatial Data Research (EuroSDR). The paper shows that some NMAs are still in the initial (experimental) phase of 3D mapping, while others have already built solid databases to maintain 2.5D and 3D topographic data covering their whole country.

  4. Solid state light source for wavelength multiplex 3D

    NASA Astrophysics Data System (ADS)

    Huang, Junejei

    2012-10-01

    A solid state light source provided for wavelength multiplex 3D Display is proposed. The system of solid state light source includes blue laser arrays of two wavelengths, a 2-ring phosphor wheel, a multi-band filter and a TIR prism. Green and red phosphors excited by blue lasers provide the original green and red lights of wide bandwidth. By passing through or reflected by a multi-band filter, two groups of green and red lights of narrow bandwidth for left or right eyes are selected. Blue lasers of two wavelengths also provide two blue lights for left and right eyes. Instead of using a second rotated narrow band filters that synchronized with the first phosphor wheel, a wheel having two rings coated with mirrors and phosphors is used to replace the synchronization existing in the conventional two wheels method. After passing the 2-ring wheel, the light source switches between two light paths that lead to be reflected or transmitting through the multiband filter. The multi-band filter can be disposed in a telecentric optical path to secure a high efficiency for the filter. A compact spectral multiplex light source is realized and can be directly attached to any existing optical engine.

  5. Optoelectronic properties of valence-state-controlled amorphous niobium oxide

    NASA Astrophysics Data System (ADS)

    Onozato, Takaki; Katase, Takayoshi; Yamamoto, Akira; Katayama, Shota; Matsushima, Koichi; Itagaki, Naho; Yoshida, Hisao; Ohta, Hiromichi

    2016-06-01

    In order to understand the optoelectronic properties of amorphous niobium oxide (a-NbO x ), we have investigated the valence states, local structures, electrical resistivity, and optical absorption of a-NbO x thin films with various oxygen contents. It was found that the valence states of Nb ion in a-NbO x films can be controlled from 5+  to 4+  by reducing oxygen pressure during film deposition at room temperature, together with changing the oxide-ion arrangement around Nb ion from Nb2O5-like to NbO2-like local structure. As a result, a four orders of magnitude reduction in the electrical resistivity of a-NbO x films was observed with decreasing oxygen content, due to the carrier generation caused by the appearance and increase of an oxygen-vacancy-related subgap state working as an electron donor. The tunable optoelectronic properties of a-NbO x films by valence-state-control with oxygen-vacancy formation will be useful for potential flexible optoelectronic device applications.

  6. Optoelectronic properties of valence-state-controlled amorphous niobium oxide.

    PubMed

    Onozato, Takaki; Katase, Takayoshi; Yamamoto, Akira; Katayama, Shota; Matsushima, Koichi; Itagaki, Naho; Yoshida, Hisao; Ohta, Hiromichi

    2016-06-29

    In order to understand the optoelectronic properties of amorphous niobium oxide (a-NbO x ), we have investigated the valence states, local structures, electrical resistivity, and optical absorption of a-NbO x thin films with various oxygen contents. It was found that the valence states of Nb ion in a-NbO x films can be controlled from 5+  to 4+  by reducing oxygen pressure during film deposition at room temperature, together with changing the oxide-ion arrangement around Nb ion from Nb2O5-like to NbO2-like local structure. As a result, a four orders of magnitude reduction in the electrical resistivity of a-NbO x films was observed with decreasing oxygen content, due to the carrier generation caused by the appearance and increase of an oxygen-vacancy-related subgap state working as an electron donor. The tunable optoelectronic properties of a-NbO x films by valence-state-control with oxygen-vacancy formation will be useful for potential flexible optoelectronic device applications. PMID:27168317

  7. Negativity in the generalized Valence Bond Solid state

    NASA Astrophysics Data System (ADS)

    Santos, Raul A.; Korepin, V.

    2016-08-01

    Using a graphical presentation of the spin S one-dimensional Valence Bond Solid (VBS) state, based on the representation theory of the SU(2) Lie algebra of spins, we compute the spectrum of a mixed-state reduced density matrix. This mixed state of two blocks of spins A and B is obtained by tracing out the spins outside A and B, in the pure VBS state density matrix. We find in particular that the negativity of the mixed state is nonzero only for adjacent subsystems. The method introduced here can be generalized to the computation of entanglement properties in Levin-Wen models, that possess a similar algebraic structure to the VBS state in the ground state.

  8. Resonating Valence Bond states for low dimensional S=1 antiferromagnets

    NASA Astrophysics Data System (ADS)

    Liu, Zheng-Xin; Zhou, Yi; Ng, Tai-Kai

    2014-03-01

    We study S = 1 spin liquid states in low dimensions. We show that the resonating-valence-bond (RVB) picture of S = 1 / 2 spin liquid state can be generalized to S = 1 case. For S = 1 system, a many-body singlet (with even site number) can be decomposed into superposition of products of two-body singlets. In other words, the product states of two-body singlets, called the singlet pair states (SPSs), are over complete to span the Hilbert space of many-body singlets. Furthermore, we generalized fermionic representation and the corresponding mean field theory and Gutzwiller projected stats to S = 1 models. We applied our theory to study 1D anti-ferromagnetic bilinear-biquadratic model and show that both the ground states (including the phase transition point) and the excited states can be understood excellently well within the framework. Our method can be applied to 2D S = 1 antiferromagnets.

  9. The valence-fluctuating ground state of plutonium

    PubMed Central

    Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan; Abernathy, Douglas L.; Lumsden, Mark D.; Lawrence, John M.; Thompson, Joe D.; Lander, Gerard H.; Mitchell, Jeremy N.; Richmond, Scott; Ramos, Mike; Trouw, Frans; Zhu, Jian-Xin; Haule, Kristjan; Kotliar, Gabriel; Bauer, Eric D.

    2015-01-01

    A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. Our study reveals that the ground state of plutonium is governed by valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium’s magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials. PMID:26601219

  10. The valence-fluctuating ground state of plutonium

    SciTech Connect

    Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan; Abernathy, Douglas L.; Lumsden, Mark D.; Lawrence, John M.; Thompson, Joe D.; Lander, Gerard H.; Mitchell, Jeremy N.; Richmond, Scott; Ramos, Mike; Trouw, Frans; Zhu, Jian -Xin; Haule, Kristjan; Kotliar, Gabriel; Bauer, Eric D.

    2015-07-10

    A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. In addition, our study reveals that the ground state of plutonium is governed by valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium’s magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials.

  11. Valence-state reflectometry of complex oxide heterointerfaces

    DOE PAGES

    Hamann-Borrero, Jorge E.; Macke, Sebastian; Choi, Woo Seok; Sutarto, Ronny; He, Feizhou; Radi, Abdullah; Elfimov, Ilya; Green, Robert J.; Haverkort, Maurits W.; Zabolotnyy, Volodymyr B.; et al

    2016-09-16

    Emergent phenomena in transition-metal-oxide heterostructures such as interface superconductivity and magnetism have been attributed to electronic reconstruction, which, however, is difficult to detect and characterise. Here we overcome the associated difficulties to simultaneously address the electronic degrees of freedom and distinguish interface from bulk effects by implementing a novel approach to resonant X-ray reflectivity (RXR). Our RXR study of the chemical and valance profiles along the polar (001) direction of a LaCoO3 film on NdGaO3 reveals a pronounced valence-state reconstruction from Co3+ in the bulk to Co2+ at the surface, with an areal density close to 0.5 Co2+ ions permore » unit cell. An identical film capped with polar (001) LaAlO3 maintains the Co3+ valence over its entire thickness. As a result, we interpret this as evidence for electronic reconstruction in the uncapped film, involving the transfer of 0.5e– per unit cell to the subsurface CoO2 layer at its LaO-terminated polar surface.« less

  12. Structural evolution and valence electron-state change during ultra thin silicon-oxide growth

    NASA Astrophysics Data System (ADS)

    Shimizu, A.; Abe, S.; Nakayama, H.; Nishino, T.; Iida, S.

    2000-06-01

    We have studied valence electron-state changes of Si during initial oxidation of Si(111) clean surface, HF-treated Si(001) and Si(111) surfaces by Auger valence electron spectroscopy (AVES). The results showed that the valence electron-state changes during initial oxidation were sensitively reflected in Si[2s,2p,V] (V=3s,3p) AVES spectra and that they depended on both initial surface treatment and surface orientation. The local valence electron-states, local density of states in other words, showed the characteristic-structure evolution depending on the initial surface treatment and surface orientation.

  13. Poly 3D fault modeling scripts/data for permeability potential of Washington State geothermal prospects

    DOE Data Explorer

    Michael Swyer

    2015-02-05

    Matlab scripts/functions and data used to build Poly3D models and create permeability potential GIS layers for 1) Mount St Helen's, 2) Wind River Valley, and 3) Mount Baker geothermal prospect areas located in Washington state.

  14. The valence-fluctuating ground state of plutonium

    DOE PAGES

    Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan; Abernathy, Douglas L.; Lumsden, Mark D.; Lawrence, John M.; Thompson, Joe D.; Lander, Gerard H.; Mitchell, Jeremy N.; Richmond, Scott; et al

    2015-07-10

    A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. In addition, our study reveals that the ground state of plutonium is governed bymore » valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium’s magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials.« less

  15. Combined experimental and theoretical probe of the lifetime of the 3 d 2D5 /2 state in 40Ca+

    NASA Astrophysics Data System (ADS)

    Guan, Hua; Shao, Hu; Qian, Yuan; Huang, Yao; Liu, Pei-Liang; Bian, Wu; Li, Cheng-Bin; Sahoo, B. K.; Gao, Ke-Lin

    2015-02-01

    In light of the diverse range of reported values for the lifetimes of metastable states of 40Ca+ , we have carried out afresh both measurements and theoretical investigation to confirm the lifetime of its 3 d 2D5 /2 state3 d 5 /2) . A high-efficiency quantum state detection method by monitoring the quantum jumps of a laser-cooled single Ca+ ion in a miniature ring Paul trap was employed in the measurement. Also, sophisticated calculations were performed considering higher order nonlinear terms in the relativistic coupled-cluster (RCC) method with all possible single and double excitations, but accounting only for the important triple excitations from both the core and the valence orbitals. Systematic factors affecting measurement, such as collision with background gases, heating effects, the power of the 866-nm laser, and state detection errors were carefully analyzed. Our observational and theoretical values for τ3 d 5 /2 are 1174(10) ms and 1172(3) ms, respectively, which agree well with the experimental results reported by P. A. Barton et al. [Phys. Rev. A 62, 032503 (2000), 10.1103/PhysRevA.62.032503] and A. Kreuter et al. [Phys. Rev. A 71, 032504 (2005), 10.1103/PhysRevA.71.032504]. The present theoretical analysis demonstrates that the contributions from the core triples and Breit interaction are notable, as they improve the theoretical results obtained in the previous RCC calculations [B. K. Sahoo, Phys. Rev. A 74, 062504 (2006), 10.1103/PhysRevA.74.062504].

  16. Tokamak Magnetohydrodynamic Equilibrium States with Axisymmetric Boundary and a 3D Helical Core

    SciTech Connect

    Cooper, W. A.; Graves, J. P.; Pochelon, A.; Sauter, O.; Villard, L.

    2010-07-16

    Magnetohydrodynamic (MHD) equilibrium states with imposed axisymmetric boundary are computed in which a spontaneous bifurcation develops to produce an internal three-dimensional (3D) configuration with a helical structure in addition to the standard axisymmetric system. Equilibrium states with similar MHD energy levels are shown to develop very different geometric structures. The helical equilibrium states resemble saturated internal kink mode structures.

  17. Tokamak magnetohydrodynamic equilibrium states with axisymmetric boundary and a 3D helical core.

    PubMed

    Cooper, W A; Graves, J P; Pochelon, A; Sauter, O; Villard, L

    2010-07-16

    Magnetohydrodynamic (MHD) equilibrium states with imposed axisymmetric boundary are computed in which a spontaneous bifurcation develops to produce an internal three-dimensional (3D) configuration with a helical structure in addition to the standard axisymmetric system. Equilibrium states with similar MHD energy levels are shown to develop very different geometric structures. The helical equilibrium states resemble saturated internal kink mode structures.

  18. Valence, Covalence, Hypervalence, Oxidation State, and Coordination Number

    ERIC Educational Resources Information Center

    Smith, Derek W.

    2005-01-01

    Valence as a numerical measure of an atom's combining power, expressed by the number of bonds it forms in a molecular formulation of the compound in question, was unable to cope with coordination compounds. The covalence of an atom is the nearest model equivalent, but is subject to ambiguity since it often depends on which bonding model is being…

  19. Order Parameter to Characterize Valence-Bond-Solid States in Quantum Spin Chains

    NASA Astrophysics Data System (ADS)

    Nakamura, Masaaki; Todo, Synge

    2003-03-01

    We propose an order parameter to characterize valence-bond-solid (VBS) states in quantum spin chains, given by the ground-state expectation value of a unitary operator appearing in the Lieb-Schultz-Mattis argument. We show that the order parameter changes the sign according to the number of valence bonds (broken valence bonds) at the boundary for periodic (open) systems. This allows us to determine the phase transition point in between different VBS states. We demonstrate this theory in the successive dimerization transitions of the bond-alternating Heisenberg chains and spin ladders using the quantum Monte Carlo method.

  20. Order Parameter to Characterize Valence-Bond-Solid States in Quantum Spin Chains

    NASA Astrophysics Data System (ADS)

    Nakamura, Masaaki; Todo, Synge

    2002-07-01

    We propose an order parameter to characterize valence-bond-solid (VBS) states in quantum spin chains, given by the ground-state expectation value of a unitary operator appearing in the Lieb-Schultz-Mattis argument. We show that the order parameter changes the sign according to the number of valence bonds (broken valence bonds) at the boundary for periodic (open) systems. This allows us to determine the phase transition point in between different VBS states. We demonstrate this theory in the successive dimerization transitions of the bond-alternating Heisenberg chains, using the quantum Monte Carlo method.

  1. Valence-state Model of Strain-dependent Mn L2,3 X-ray Magnetic Circular Dichroism from Ferromagnetic Semiconductors

    SciTech Connect

    van der Laan, G.; Edmonds, K. W.; Arenholz, E.; Farley, N. R. S.; Gallagher, B. L.

    2010-03-30

    We present a valence-state model to explain the characteristics of a recently observed pre-edge feature in Mn L{sub 3} x-ray magnetic circular dichroism (XMCD) of ferromagnetic (Ga,Mn)As and (Al,Ga,Mn)As thin films. The prepeak XMCD shows a uniaxial anisotropy, contrary to the cubic symmetry of the main structures induced by the crystalline electric field. Reversing the strain in the host lattice reverses the sign of the uniaxial anisotropy. With increasing carrier localization, the prepeak height increases, indicating an increasing 3d character of the hybridized holes. Hence, the feature is ascribed to transitions from the Mn 2p core level to unoccupied p-d hybridized valence states. The characteristics of the prepeak are readily reproduced by the model calculation taking into account the symmetry of the strain-, spin-orbit-, and exchange-split valence states around the zone center.

  2. Research on steady-state visual evoked potentials in 3D displays

    NASA Astrophysics Data System (ADS)

    Chien, Yu-Yi; Lee, Chia-Ying; Lin, Fang-Cheng; Huang, Yi-Pai; Ko, Li-Wei; Shieh, Han-Ping D.

    2015-05-01

    Brain-computer interfaces (BCIs) are intuitive systems for users to communicate with outer electronic devices. Steady state visual evoked potential (SSVEP) is one of the common inputs for BCI systems due to its easy detection and high information transfer rates. An advanced interactive platform integrated with liquid crystal displays is leading a trend to provide an alternative option not only for the handicapped but also for the public to make our lives more convenient. Many SSVEP-based BCI systems have been studied in a 2D environment; however there is only little literature about SSVEP-based BCI systems using 3D stimuli. 3D displays have potentials in SSVEP-based BCI systems because they can offer vivid images, good quality in presentation, various stimuli and more entertainment. The purpose of this study was to investigate the effect of two important 3D factors (disparity and crosstalk) on SSVEPs. Twelve participants participated in the experiment with a patterned retarder 3D display. The results show that there is a significant difference (p-value<0.05) between large and small disparity angle, and the signal-to-noise ratios (SNRs) of small disparity angles is higher than those of large disparity angles. The 3D stimuli with smaller disparity and lower crosstalk are more suitable for applications based on the results of 3D perception and SSVEP responses (SNR). Furthermore, we can infer the 3D perception of users by SSVEP responses, and modify the proper disparity of 3D images automatically in the future.

  3. Equation-of-State Test Suite for the DYNA3D Code

    SciTech Connect

    Benjamin, Russell D.

    2015-11-05

    This document describes the creation and implementation of a test suite for the Equationof- State models in the DYNA3D code. A customized input deck has been created for each model, as well as a script that extracts the relevant data from the high-speed edit file created by DYNA3D. Each equation-of-state model is broken apart and individual elements of the model are tested, as well as testing the entire model. The input deck for each model is described and the results of the tests are discussed. The intent of this work is to add this test suite to the validation suite presently used for DYNA3D.

  4. THE VALENCE AND METHYLATION STATE OF ARSENIC DETERMINES ITS POTENCY IN INTERACTION WITH THE MITOTIC APPARATUS

    EPA Science Inventory

    We have previously shown that the cytotoxic and genotoxic potency of arsenicals is dependent upon their valence and methylation state. Trivalent methylated arsenicals are much more potent DNA damaging agents than are their inorganic and pentavalent counterparts. Furthermore, thei...

  5. 3-D imaging of particle tracks in solid state nuclear track detectors

    NASA Astrophysics Data System (ADS)

    Wertheim, D.; Gillmore, G.; Brown, L.; Petford, N.

    2010-05-01

    It has been suggested that 3 to 5% of total lung cancer deaths in the UK may be associated with elevated radon concentration. Radon gas levels can be assessed using CR-39 plastic detectors which are often assessed by 2-D image analysis of surface images. 3-D analysis has the potential to provide information relating to the angle at which alpha particles impinge on the detector. In this study we used a "LEXT" OLS3100 confocal laser scanning microscope (Olympus Corporation, Tokyo, Japan) to image tracks on five CR-39 detectors. We were able to identify several patterns of single and coalescing tracks from 3-D visualisation. Thus this method may provide a means of detailed 3-D analysis of Solid State Nuclear Track Detectors.

  6. Dephasing effect on backscattering of helical surface states in 3D topological insulators.

    PubMed

    Liu, Haiwen; Jiang, Hua; Sun, Qing-Feng; Xie, X C

    2014-07-25

    We analyze the dephasing effect on the backscattering behavior of the helical surface states in 3D topological insulators. We show that the combination of dephasing and impurity scattering can cause backscattering in the helical states. Especially for the charge impurity case, the backscattering cross section becomes extremely large around the Dirac point. This large backscattering behavior can lead to the anomalous "gaplike" features found in recent experiments [T. Sato et al., Nat. Phys. 7, 840 (2011)].

  7. Laboratory rotational ground state transitions of NH3D+ and CF+

    NASA Astrophysics Data System (ADS)

    Stoffels, A.; Kluge, L.; Schlemmer, S.; Brünken, S.

    2016-09-01

    Aims: This paper reports accurate laboratory frequencies of the rotational ground state transitions of two astronomically relevant molecular ions, NH3D+ and CF+. Methods: Spectra in the millimetre-wave band were recorded by the method of rotational state-selective attachment of He atoms to the molecular ions stored and cooled in a cryogenic ion trap held at 4 K. The lowest rotational transition in the A state (ortho state) of NH3D+ (JK = 10-00), and the two hyperfine components of the ground state transition of CF+ (J = 1-0) were measured with a relative precision better than 10-7. Results: For both target ions, the experimental transition frequencies agree with recent observations of the same lines in different astronomical environments. In the case of NH3D+ the high-accuracy laboratory measurements lend support to its tentative identification in the interstellar medium. For CF+ the experimentally determined hyperfine splitting confirms previous quantum-chemical calculations and the intrinsic spectroscopic nature of a double-peaked line profile observed in the J = 1-0 transition towards the Horsehead photon-dominated region (PDR).

  8. 3D imaging of particle tracks in Solid State Nuclear Track Detectors

    NASA Astrophysics Data System (ADS)

    Wertheim, D.; Gillmore, G.; Brown, L.; Petford, N.

    2009-04-01

    Inhalation of radon gas (222Rn) and associated ionizing decay products is known to cause lung cancer in human. In the U.K., it has been suggested that 3 to 5 % of total lung cancer deaths can be linked to elevated radon concentrations in the home and/or workplace. Radon monitoring in buildings is therefore routinely undertaken in areas of known risk. Indeed, some organisations such as the Radon Council in the UK and the Environmental Protection Agency in the USA, advocate a ‘to test is best' policy. Radon gas occurs naturally, emanating from the decay of 238U in rock and soils. Its concentration can be measured using CR?39 plastic detectors which conventionally are assessed by 2D image analysis of the surface; however there can be some variation in outcomes / readings even in closely spaced detectors. A number of radon measurement methods are currently in use (for examples, activated carbon and electrets) but the most widely used are CR?39 solid state nuclear track?etch detectors (SSNTDs). In this technique, heavily ionizing alpha particles leave tracks in the form of radiation damage (via interaction between alpha particles and the atoms making up the CR?39 polymer). 3D imaging of the tracks has the potential to provide information relating to angle and energy of alpha particles but this could be time consuming. Here we describe a new method for rapid high resolution 3D imaging of SSNTDs. A ‘LEXT' OLS3100 confocal laser scanning microscope was used in confocal mode to successfully obtain 3D image data on four CR?39 plastic detectors. 3D visualisation and image analysis enabled characterisation of track features. This method may provide a means of rapid and detailed 3D analysis of SSNTDs. Keywords: Radon; SSNTDs; confocal laser scanning microscope; 3D imaging; LEXT

  9. Disentangling conformational states of macromolecules in 3D-EM through likelihood optimization.

    PubMed

    Scheres, Sjors H W; Gao, Haixiao; Valle, Mikel; Herman, Gabor T; Eggermont, Paul P B; Frank, Joachim; Carazo, Jose-Maria

    2007-01-01

    Although three-dimensional electron microscopy (3D-EM) permits structural characterization of macromolecular assemblies in distinct functional states, the inability to classify projections from structurally heterogeneous samples has severely limited its application. We present a maximum likelihood-based classification method that does not depend on prior knowledge about the structural variability, and demonstrate its effectiveness for two macromolecular assemblies with different types of conformational variability: the Escherichia coli ribosome and Simian virus 40 (SV40) large T-antigen.

  10. Identification of Fe 3d empty states from the total current spectra of an ?(0001) surface

    NASA Astrophysics Data System (ADS)

    Møller, P. J.; Komolov, S. A.; Lazneva, E. F.

    1996-09-01

    An intensive triplet line is revealed in the total current spectrum (TCS) of a reconstructed 0953-8984/8/36/009/img7 surface. The nature of the observed structure in the TCS is discussed in comparison with previously reported data from photoemission, inverse photoemission and theoretical investigations. It is found to be a consequence of the electron transitions into an Fe 3d band of empty states. Energy locations of Fe 3d-band extrema (0953-8984/8/36/009/img8 and 0953-8984/8/36/009/img9 above the bottom of the conduction band) and its splitting 0953-8984/8/36/009/img10 are estimated from the proposed schemes of electron transitions.

  11. Surface states in a 3D topological insulator: The role of hexagonal warping and curvature

    SciTech Connect

    Repin, E. V.; Burmistrov, I. S.

    2015-09-15

    We explore a combined effect of hexagonal warping and a finite effective mass on both the tunneling density of electronic surface states and the structure of Landau levels of 3D topological insulators. We find the increasing warping to transform the square-root van Hove singularity into a logarithmic one. For moderate warping, an additional logarithmic singularity and a jump in the tunneling density of surface states appear. By combining the perturbation theory and the WKB approximation, we calculate the Landau levels in the presence of hexagonal warping. We predict that due to the degeneracy removal, the evolution of Landau levels in the magnetic field is drastically modified.

  12. Tightly bound 3D quantum dot energy states in a magnetic field

    NASA Astrophysics Data System (ADS)

    Morgenstern Horing, Norman J.; Liu, S. Y.; Sawamura, M.

    2010-01-01

    We have analyzed the detailed quantum dynamics of a 3D quantum dot in a magnetic field. The dot is taken to be lodged in a bulk medium in a high magnetic field and it is represented by a three-dimensional Dirac delta function potential which would support just one subband state if there were no magnetic field. The integral equation for the Schrödinger Green's function of this system is solved in closed form analytically and the single particle subband energy spectrum and the density of states are examined taking account of splintering of the subband spectrum by landau quantization.

  13. 3-D-geomechanical-numerical model of the contemporary crustal stress state in the Alberta Basin

    NASA Astrophysics Data System (ADS)

    Reiter, K.; Heidbach, O.

    2014-08-01

    In the context of examining the potential usage of safe and sustainable geothermal energy in the Alberta Basin whether in deep sediments or crystalline rock, the understanding of the in-situ stress state is crucial. It is a key challenge to estimate the 3-D stress state at an arbitrary chosen point in the crust, based on sparsely distributed in-situ stress data. To address this challenge, we present a large-scale 3-D geomechanical-numerical model (700 km × 1200 km × 80 km) from a large portion of the Alberta Basin, to provide a 3-D continuous quantification of the contemporary stress orientations and stress magnitudes. To calibrate the model, we use a large database of in-situ stress orientation (321 SHmax) as well as stress magnitude data (981 SV, 1720 SHmin and 2 (+1) SHmax) from the Alberta Basin. To find the best-fit model we vary the material properties and primarily the kinematic boundary conditions of the model. This study focusses in detail on the statistical calibration procedure, because of the large amount of available data, the diversity of data types, and the importance of the order of data tests. The best-fit model provides the total 3-D stress tensor for nearly the whole Alberta Basin and allows estimation of stress orientation and stress magnitudes in advance of any well. First order implications for the well design and configuration of enhanced geothermal systems are revealed. Systematic deviations of the modelled stress from in-situ data are found for stress orientations in the Peace River- and the Bow Island Arch as well as for leak-off-test magnitudes.

  14. State of the art of 3D scanning systems and inspection of textile surfaces

    NASA Astrophysics Data System (ADS)

    Montilla, M.; Orjuela-Vargas, S. A.; Philips, W.

    2014-02-01

    The rapid development of hardware and software in the digital image processing field has boosted research in computer vision for applications in industry. The development of new electronic devices and the tendency to decrease their prices makes possible new developments that few decades ago were possible only in the imagination. This is the case of 3D imaging technology which permits to detect failures in industrial products by inspecting aspects on their 3D surface. In search of an optimal solution for scanning textiles we present in this paper a review of existing techniques for digitizing 3D surfaces. Topographic details of textiles can be obtained by digitizing surfaces using laser line triangulation, phase shifting optical triangulation, projected-light, stereo-vision systems and silhouette analysis. Although we are focused on methods that have been used in the textile industry, we also consider potential mechanisms used for other applications. We discuss the advantages and disadvantages of the evaluated methods and state a summary of potential implementations for the textile industry.

  15. [Study on species and valence state of heavy metals and deleterious elements of mineral medicine].

    PubMed

    Han, Xu; Luo, Jiao-yang; Liu, Qiu-tao; Li, Yan-jun; Xie, Yan-jun; Yang, Shi-hai; Yang, Mei-hua

    2015-12-01

    As an important part of traditional Chinese medicine (TCM), mineral medicine plays an irreplaceable role. However, little has been reported on its species and valence state of heavy metals and deleterious elements, and also the relevance to pharmacological effect and toxicology. The present paper, in a new perspective, summarized the determination of the species and valence state of heavy metals and deleterious elements in recent years, discussed the progress of the pharmacological effect and toxicology, and prospected for future study which might provide reference for mineral medicine. PMID:27141663

  16. Quantum Nondemolition Measurement of a Quantum Squeezed State Beyond the 3 dB Limit

    NASA Astrophysics Data System (ADS)

    Lei, C. U.; Weinstein, A. J.; Suh, J.; Wollman, E. E.; Kronwald, A.; Marquardt, F.; Clerk, A. A.; Schwab, K. C.

    2016-09-01

    We use a reservoir engineering technique based on two-tone driving to generate and stabilize a quantum squeezed state of a micron-scale mechanical oscillator in a microwave optomechanical system. Using an independent backaction-evading measurement to directly quantify the squeezing, we observe 4.7 ±0.9 dB of squeezing below the zero-point level surpassing the 3 dB limit of standard parametric squeezing techniques. Our measurements also reveal evidence for an additional mechanical parametric effect. The interplay between this effect and the optomechanical interaction enhances the amount of squeezing obtained in the experiment.

  17. 3D visualisation and analysis of single and coalescing tracks in Solid state Nuclear Track Detectors

    NASA Astrophysics Data System (ADS)

    Wertheim, David; Gillmore, Gavin; Brown, Louise; Petford, Nick

    2010-05-01

    Exposure to radon gas (222Rn) and associated ionising decay products can cause lung cancer in humans (1). Solid state Nuclear Track Detectors (SSNTDs) can be used to monitor radon concentrations (2). Radon particles form tracks in the detectors and these tracks can be etched in order to enable 2D surface image analysis. We have previously shown that confocal microscopy can be used for 3D visualisation of etched SSNTDs (3). The aim of the study was to further investigate track angles and patterns in SSNTDs. A 'LEXT' confocal laser scanning microscope (Olympus Corporation, Japan) was used to acquire 3D image datasets of five CR-39 plastic SSNTD's. The resultant 3D visualisations were analysed by eye and inclination angles assessed on selected tracks. From visual assessment, single isolated tracks as well as coalescing tracks were observed on the etched detectors. In addition varying track inclination angles were observed. Several different patterns of track formation were seen such as single isolated and double coalescing tracks. The observed track angles of inclination may help to assess the angle at which alpha particles hit the detector. Darby, S et al. Radon in homes and risk of lung cancer : collaborative analysis of individual data from 13 European case-control studies. British Medical Journal 2005; 330, 223-226. Phillips, P.S., Denman, A.R., Crockett, R.G.M., Gillmore, G., Groves-Kirkby, C.J., Woolridge, A., Comparative Analysis of Weekly vs. Three monthly radon measurements in dwellings. DEFRA Report No., DEFRA/RAS/03.006. (2004). Wertheim D, Gillmore G, Brown L, and Petford N. A new method of imaging particle tracks in Solid State Nuclear Track Detectors. Journal of Microscopy 2010; 237: 1-6.

  18. The Effect of Cerium Oxide Nanoparticle Valence State on Reactive Oxygen Species and Toxicity.

    PubMed

    Dunnick, Katherine M; Pillai, Rajalekshmi; Pisane, Kelly L; Stefaniak, Aleksandr B; Sabolsky, Edward M; Leonard, Stephen S

    2015-07-01

    Cerium oxide (CeO2) nanoparticles, which are used in a variety of products including solar cells, gas sensors, and catalysts, are expected to increase in industrial use. This will subsequently lead to additional occupational exposures, making toxicology screenings crucial. Previous toxicology studies have presented conflicting results as to the extent of CeO2 toxicity, which is hypothesized to be due to the ability of Ce to exist in both a +3 and +4 valence state. Thus, to study whether valence state and oxygen vacancy concentration are important in CeO2 toxicity, CeO2 nanoparticles were doped with gadolinium to adjust the cation (Ce, Gd) and anion (O) defect states. The hypothesis that doping would increase toxicity and decrease antioxidant abilities as a result of increased oxygen vacancies and inhibition of +3 to +4 transition was tested. Differences in toxicity and reactivity based on valence state were determined in RLE-6TN rat alveolar epithelial and NR8383 rat alveolar macrophage cells using enhanced dark field microscopy, electron paramagnetic resonance (EPR), and annexin V/propidium iodide cell viability stain. Results from EPR indicated that as doping increased, antioxidant potential decreased. Alternatively, doping had no effect on toxicity at 24 h. The present results imply that as doping increases, thus subsequently increasing the Ce(3+)/Ce(4+) ratio, antioxidant potential decreases, suggesting that differences in reactivity of CeO2 are due to the ability of Ce to transition between the two valence states and the presence of increased oxygen vacancies, rather than dependent on a specific valence state.

  19. Skyrmion-induced bound states on the surface of 3D Topological Insulators

    NASA Astrophysics Data System (ADS)

    Andrikopoulos, Dimitrios; Soree, Bart

    In this work, we study the interaction between the surface state of a 3D Topological Insulator and a skyrmion magnetic texture. The skyrmion texture couples to the spin of the surface state electron with strength ΔS. Vortex and hedgehog skyrmion and anti-skyrmion structures are considered and their interaction is compared. Due to the vortex structure, the interaction of the in-plane components can be neglected and a step function is used to describe the skyrmion magnetization profile. In the hedgehog case, it is shown that the in-plane components cannot be disregarded and thus a realistic description for the skyrmion is required. Working in the micromagnetic framework, we derive a macrospin description for the skyrmion using the variational principle and then numerically solve for the bound states. It is shown that the existense and properties of these states as a function of skyrmion size, strongly depend on the skyrmion type. Both vortex and hedgehog skyrmions or anti-skyrmions can induce bound states with energies | E | < ΔS . For the hedgehog skyrmion case however, bound state appearance depends on the chirality. Finally, the probability densities in these states are computed and it is demonstrated that the electrons are localized throughout the skyrmion region. Also affiliated with imec, Belgium.

  20. Quantum anomalous Hall effect and tunable topological states in 3d transition metals doped silicene.

    PubMed

    Zhang, Xiao-Long; Liu, Lan-Feng; Liu, Wu-Ming

    2013-01-01

    Silicene is an intriguing 2D topological material which is closely analogous to graphene but with stronger spin orbit coupling effect and natural compatibility with current silicon-based electronics industry. Here we demonstrate that silicene decorated with certain 3d transition metals (Vanadium) can sustain a stable quantum anomalous Hall effect using both analytical model and first-principles Wannier interpolation. We also predict the quantum valley Hall effect and electrically tunable topological states could be realized in certain transition metal doped silicene where the energy band inversion occurs. Our findings provide new scheme for the realization of quantum anomalous Hall effect and platform for electrically controllable topological states which are highly desirable for future nanoelectronics and spintronics application. PMID:24105063

  1. Precision measurement of the 3 d 3/2 2D-state lifetime in a single trapped +40Ca

    NASA Astrophysics Data System (ADS)

    Shao, H.; Huang, Y.; Guan, H.; Qian, Y.; Gao, K.

    2016-10-01

    We present a high-precision measurement of the 3 d 3/2 2D-state lifetime in a single trapped +40Ca. The measurement was performed using a high-efficiency quantum-state detection technique to monitor quantum jumps and a high-precision and highly synchronous measurement sequence for laser control. A feature in our measurement is the pumping rate of the 729-nm laser that was corrected in a real-time way. The 3 d 3/2 2D-state lifetime was obtained through the measurement of the spontaneous decay rate after incoherent shelving of the ion to the 3 d 3/2 2D state with a wait time. Systematic errors, such as collisions with background gases, heating effects, impurity components, the shelving and pumping rates, and state detection, were carefully analyzed and estimated. We determined an improved value of the 3 d 3/2 2D-state lifetime to be τ3 /2=1.195 (8 ) s. Furthermore, the 3 d 3/2 2D →4 s 1/2 2S quadrupole transition matrix element was measured to be Sk i=7.936 (26 ) e a02 , and the ratio between the lifetimes of 3 d 2D3 /2 and 3 d 2D5 /2 was determined to be 1.018(11). Our method can be universally applied to lifetime measurements of other single ions and atoms with a similar structure.

  2. Design and fabrication of a foldable 3D silicon based package for solid state lighting applications

    NASA Astrophysics Data System (ADS)

    Sokolovskij, R.; Liu, P.; van Zeijl, H. W.; Mimoun, B.; Zhang, G. Q.

    2015-05-01

    Miniaturization of solid state lighting (SSL) luminaires as well as reduction of packaging and assembly costs are of prime interest for the SSL lighting industry. A novel silicon based LED package for lighting applications is presented in this paper. The proposed design consists of 5 rigid Si tiles connected by flexible polyimide hinges with embedded interconnects (ICs). Electrical, optical and thermal characteristics were taken into consideration during design. The fabrication process involved polyimide (PI) application and patterning, aluminium interconnect integration in the flexible hinge, LED reflector cavity formation and metalization followed by through wafer DRIE etching for chip formation and release. A method to connect chip front to backside without TSVs was also integrated into the process. Post-fabrication wafer level assembly included LED mounting and wirebond, phosphor-based colour conversion and silicone encapsulation. The package formation was finalized by vacuum assisted wrapping around an assembly structure to form a 3D geometry, which is beneficial for omnidirectional lighting. Bending tests were performed on the flexible ICs and optical performance at different temperatures was evaluated. It is suggested that 3D packages can be expanded to platforms for miniaturized luminaire applications by combining monolithic silicon integration and system-in-package (SiP) technologies.

  3. Benchmarking of state-of-the-art needle detection algorithms in 3D ultrasound data volumes

    NASA Astrophysics Data System (ADS)

    Pourtaherian, Arash; Zinger, Svitlana; de With, Peter H. N.; Korsten, Hendrikus H. M.; Mihajlovic, Nenad

    2015-03-01

    Ultrasound-guided needle interventions are widely practiced in medical diagnostics and therapy, i.e. for biopsy guidance, regional anesthesia or for brachytherapy. Needle guidance using 2D ultrasound can be very challenging due to the poor needle visibility and the limited field of view. Since 3D ultrasound transducers are becoming more widely used, needle guidance can be improved and simplified with appropriate computer-aided analyses. In this paper, we compare two state-of-the-art 3D needle detection techniques: a technique based on line filtering from literature and a system employing Gabor transformation. Both algorithms utilize supervised classification to pre-select candidate needle voxels in the volume and then fit a model of the needle on the selected voxels. The major differences between the two approaches are in extracting the feature vectors for classification and selecting the criterion for fitting. We evaluate the performance of the two techniques using manually-annotated ground truth in several ex-vivo situations of different complexities, containing three different needle types with various insertion angles. This extensive evaluation provides better understanding on the limitations and advantages of each technique under different acquisition conditions, which is leading to the development of improved techniques for more reliable and accurate localization. Benchmarking results that the Gabor features are better capable of distinguishing the needle voxels in all datasets. Moreover, it is shown that the complete processing chain of the Gabor-based method outperforms the line filtering in accuracy and stability of the detection results.

  4. Automated Segmentation of the Right Ventricle in 3D Echocardiography: A Kalman Filter State Estimation Approach.

    PubMed

    Bersvendsen, Jorn; Orderud, Fredrik; Massey, Richard John; Fosså, Kristian; Gerard, Olivier; Urheim, Stig; Samset, Eigil

    2016-01-01

    As the right ventricle's (RV) role in cardiovascular diseases is being more widely recognized, interest in RV imaging, function and quantification is growing. However, there are currently few RV quantification methods for 3D echocardiography presented in the literature or commercially available. In this paper we propose an automated RV segmentation method for 3D echocardiographic images. We represent the RV geometry by a Doo-Sabin subdivision surface with deformation modes derived from a training set of manual segmentations. The segmentation is then represented as a state estimation problem and solved with an extended Kalman filter by combining the RV geometry with a motion model and edge detection. Validation was performed by comparing surface-surface distances, volumes and ejection fractions in 17 patients with aortic insufficiency between the proposed method, magnetic resonance imaging (MRI), and a manual echocardiographic reference. The algorithm was efficient with a mean computation time of 2.0 s. The mean absolute distances between the proposed and manual segmentations were 3.6 ± 0.7 mm. Good agreements of end diastolic volume, end systolic volume and ejection fraction with respect to MRI ( -26±24 mL , -16±26 mL and 0 ± 10%, respectively) and a manual echocardiographic reference (7 ± 30 mL, 13 ± 17 mL and -5±7% , respectively) were observed.

  5. Visible light photoreactivity from hybridization states between carbon nitride bandgap states and valence states in Nb and Ti oxides

    NASA Astrophysics Data System (ADS)

    Lee, Hosik; Ohno, Takahisa

    2013-03-01

    For better efficiency as photocatalysts, N-doping for visible light reactivity has been intensively studied in Lamellar niobic and titanic solid acids (HNb3O8, H2Ti4O9), and its microscopic structures have been debated in this decade. We calculate the layered solid acids' structures and bandgaps. Bandgap reduction by carbon nitride adsorption in interlayer space is observed computationally. It originates from localized nitrogen states which form delocalized top-valence states by hybridizing with the host oxygen states and can contribute to photo-current.

  6. 3D structure of eukaryotic flagella in a quiescent state revealed by cryo-electron tomography

    PubMed Central

    Nicastro, Daniela; McIntosh, J. Richard; Baumeister, Wolfgang

    2005-01-01

    We have used cryo-electron tomography to investigate the 3D structure and macromolecular organization of intact, frozen-hydrated sea urchin sperm flagella in a quiescent state. The tomographic reconstructions provide information at a resolution better than 6 nm about the in situ arrangements of macromolecules that are key for flagellar motility. We have visualized the heptameric rings of the motor domains in the outer dynein arm complex and determined that they lie parallel to the plane that contains the axes of neighboring flagellar microtubules. Both the material associated with the central pair of microtubules and the radial spokes display a plane of symmetry that helps to explain the planar beat pattern of these flagella. Cryo-electron tomography has proven to be a powerful technique for helping us understand the relationships between flagellar structure and function and the design of macromolecular machines in situ. PMID:16246999

  7. 3D structure of eukaryotic flagella in a quiescent state revealed by cryo-electron tomography.

    PubMed

    Nicastro, Daniela; McIntosh, J Richard; Baumeister, Wolfgang

    2005-11-01

    We have used cryo-electron tomography to investigate the 3D structure and macromolecular organization of intact, frozen-hydrated sea urchin sperm flagella in a quiescent state. The tomographic reconstructions provide information at a resolution better than 6 nm about the in situ arrangements of macromolecules that are key for flagellar motility. We have visualized the heptameric rings of the motor domains in the outer dynein arm complex and determined that they lie parallel to the plane that contains the axes of neighboring flagellar microtubules. Both the material associated with the central pair of microtubules and the radial spokes display a plane of symmetry that helps to explain the planar beat pattern of these flagella. Cryo-electron tomography has proven to be a powerful technique for helping us understand the relationships between flagellar structure and function and the design of macromolecular machines in situ. PMID:16246999

  8. 3D structure of eukaryotic flagella in a quiescent state revealed by cryo-electron tomography.

    PubMed

    Nicastro, Daniela; McIntosh, J Richard; Baumeister, Wolfgang

    2005-11-01

    We have used cryo-electron tomography to investigate the 3D structure and macromolecular organization of intact, frozen-hydrated sea urchin sperm flagella in a quiescent state. The tomographic reconstructions provide information at a resolution better than 6 nm about the in situ arrangements of macromolecules that are key for flagellar motility. We have visualized the heptameric rings of the motor domains in the outer dynein arm complex and determined that they lie parallel to the plane that contains the axes of neighboring flagellar microtubules. Both the material associated with the central pair of microtubules and the radial spokes display a plane of symmetry that helps to explain the planar beat pattern of these flagella. Cryo-electron tomography has proven to be a powerful technique for helping us understand the relationships between flagellar structure and function and the design of macromolecular machines in situ.

  9. Thermal and Residual Excited-State Population in a 3D Transmon Qubit.

    PubMed

    Jin, X Y; Kamal, A; Sears, A P; Gudmundsen, T; Hover, D; Miloshi, J; Slattery, R; Yan, F; Yoder, J; Orlando, T P; Gustavsson, S; Oliver, W D

    2015-06-19

    Remarkable advancements in coherence and control fidelity have been achieved in recent years with cryogenic solid-state qubits. Nonetheless, thermalizing such devices to their milliKelvin environments has remained a long-standing fundamental and technical challenge. In this context, we present a systematic study of the first-excited-state population in a 3D transmon superconducting qubit mounted in a dilution refrigerator with a variable temperature. Using a modified version of the protocol developed by Geerlings et al., we observe the excited-state population to be consistent with a Maxwell-Boltzmann distribution, i.e., a qubit in thermal equilibrium with the refrigerator, over the temperature range 35-150 mK. Below 35 mK, the excited-state population saturates at approximately 0.1%. We verified this result using a flux qubit with ten times stronger coupling to its readout resonator. We conclude that these qubits have effective temperature T(eff)=35  mK. Assuming T(eff) is due solely to hot quasiparticles, the inferred qubit lifetime is 108  μs and in plausible agreement with the measured 80  μs.

  10. Thermal and Residual Excited-State Population in a 3D Transmon Qubit

    NASA Astrophysics Data System (ADS)

    Jin, X. Y.; Kamal, A.; Sears, A. P.; Gudmundsen, T.; Hover, D.; Miloshi, J.; Slattery, R.; Yan, F.; Yoder, J.; Orlando, T. P.; Gustavsson, S.; Oliver, W. D.

    2015-06-01

    Remarkable advancements in coherence and control fidelity have been achieved in recent years with cryogenic solid-state qubits. Nonetheless, thermalizing such devices to their milliKelvin environments has remained a long-standing fundamental and technical challenge. In this context, we present a systematic study of the first-excited-state population in a 3D transmon superconducting qubit mounted in a dilution refrigerator with a variable temperature. Using a modified version of the protocol developed by Geerlings et al., we observe the excited-state population to be consistent with a Maxwell-Boltzmann distribution, i.e., a qubit in thermal equilibrium with the refrigerator, over the temperature range 35-150 mK. Below 35 mK, the excited-state population saturates at approximately 0.1%. We verified this result using a flux qubit with ten times stronger coupling to its readout resonator. We conclude that these qubits have effective temperature Teff=35 mK . Assuming Teff is due solely to hot quasiparticles, the inferred qubit lifetime is 108 μ s and in plausible agreement with the measured 80 μ s .

  11. Resonant valence bond states in zinc vacancies induce the ferromagnetism of ZnO

    NASA Astrophysics Data System (ADS)

    Sun, Shih-Jye

    2016-05-01

    A theoretical model was proposed to investigate the mechanism of ferromagnetism in ZnO as well as to simulate the experimental result that the ferromagnetism can be enhanced by UV irradiation as UV photon energy is equivalent to the band gap. In the model, the spin moments arise from the trapped electrons in oxygen vacancy states and coexist with the itinerant electrons which reside in zinc vacancy states and fall into resonant valence bond states. Charge exchange between the conduction band of ZnO and both vacancy states makes electrons on both vacancy states delocalized and results in a decrease of the ferromagnetism as well.

  12. Rydberg, valence, and ion-pair quintet states of O2.

    PubMed

    Lefebvre-Brion, H; Liebermann, H P; Amero, J M; Vázquez, G J

    2016-04-14

    We report an ab initio study of the quintet states of molecular oxygen. The calculations are carried out employing the multireference single and double excitation configuration interaction package. Potential energy curves of the six quintet valence states dissociating into ground state atoms and of the four quintet states dissociating to ion-pair atoms were computed. A number of bound quintet Rydberg series converging to the a(4)Πu and b(4)Σg(-) states of the O2(+) cation have been identified. PMID:27083716

  13. RKKY interaction in P-N junction based on surface states of 3D topological insulator

    NASA Astrophysics Data System (ADS)

    Zhang, Shuhui; Yang, Wen; Chang, Kai

    The RKKY interaction mediated by conduction electrons supplies a mechanism to realize the long-range coupling of localized spins which is desired for the spin devices. Here, we examine the controllability of RKKY interaction in P-N junction (PNJ) based on surface states of 3D topological insulator (3DTI). In this study, through quantum way but not usual classical analogy to light propagation, the intuitive picture for electron waves across the interface of PNJ is obtained, e.g., Klein tunneling, negative refraction and focusing. Moreover, we perform the numerical calculations for all kinds of RKKY interaction including the Heisenberg, Ising, and Dzyaloshinskii-Moriya terms. We find the focusing of surface states leads to the local augmentation of RKKY interaction. Most importantly, a dimension transition occurs, i.e., the decay rate of RKKY interaction from the deserved 1/R 2 to 1/ R . In addition, the quadratic gate-dependence of RKKY interaction is also beneficial to the application of 3DTI PNJ in the fields of spintronics and quantum computation. This work was supported by the MOST (Grant No. 2015CB921503, and No. 2014CB848700) and NSFC (Grant No. 11434010, No. 11274036, No. 11322542, and No. 11504018).

  14. Accurate nonrelativistic ground-state energies of 3d transition metal atoms

    SciTech Connect

    Scemama, A.; Applencourt, T.; Giner, E.; Caffarel, M.

    2014-12-28

    We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) method and including the most prominent determinants of the full configuration interaction expansion are used as trial wavefunctions. Using a maximum of a few tens of thousands determinants, fixed-node errors on total DMC energies are found to be greatly reduced for some atoms with respect to those obtained with Hartree-Fock nodes. To the best of our knowledge, the FN-DMC/(CIPSI nodes) ground-state energies presented here are the lowest variational total energies reported so far. They differ from the recently recommended non-variational values of McCarthy and Thakkar [J. Chem. Phys. 136, 054107 (2012)] only by a few percents of the correlation energy. Thanks to the variational property of FN-DMC total energies, our results provide exact lower bounds for the absolute value of all-electron correlation energies, |E{sub c}|.

  15. Monoligated monovalent Ni: the 3d(Ni)9 manifold of states of NiCu and comparison to the 3d9 States of AlNi, NiH, NiCl, and NiF.

    PubMed

    Rothschopf, Gretchen K; Morse, Michael D

    2005-12-22

    A dispersed fluorescence investigation of the low-lying electronic states of NiCu has allowed the observation of four out of the five states that derive from the 3d(Ni)9 3d(Cu)10 sigma2 manifold. Vibrational levels of the ground X2delta(5/2) state corresponding to v = 0-11 are observed and are fit to provide omega(e) = 275.93 +/- 1.06 cm(-1) and omega(e)x(e) = 1.44 +/- 0.11 cm(-1). The v = 0 levels of the higher lying states deriving from the 3d(Ni)9 3d(Cu)10 sigma2 manifold are located at 912, 1466, and 1734 cm(-1), and these states are assigned to omega values of 3/2, 1/2, and 3/2, respectively. The last of these assignments is based on selection rules and is unequivocal; the first two are based on a comparison to ab initio and ligand field calculations and could conceivably be in error. It is also possible that the v = 0 level of the state found at 912 cm(-1) is not observed, so that T0 for the lowest excited state actually lies near 658 cm(-1). These results are modeled using a matrix Hamiltonian based on the existence of a ground manifold of states deriving from the 3d9 configuration on nickel. This matrix Hamiltonian is also applied to the spectroscopically well-known molecules AlNi, NiH, NiCl, and NiF. The term energies of the 2sigma+, 2pi, and 2delta states of these molecules, which all derive from a 3d9 configuration on the nickel atom, display a clear and understandable trend as a function of the electronegativity of the ligands.

  16. 3D geomechanical-numerical modelling of the absolute stress state for geothermal reservoir exploration

    NASA Astrophysics Data System (ADS)

    Reiter, Karsten; Heidbach, Oliver; Moeck, Inga

    2013-04-01

    For the assessment and exploration of a potential geothermal reservoir, the contemporary in-situ stress is of key importance in terms of well stability and orientation of possible fluid pathways. However, available data, e.g. Heidbach et al. (2009) or Zang et al. (2012), deliver only point wise information of parts of the six independent components of the stress tensor. Moreover most measurements of the stress orientation and magnitude are done for hydrocarbon industry obvious in shallow depth. Interpolation across long distances or extrapolation into depth is unfavourable, because this would ignore structural features, inhomogeneity's in the crust or other local effects like topography. For this reasons geomechanical numerical modelling is the favourable method to quantify orientations and magnitudes of the 3D stress field for a geothermal reservoir. A geomechanical-numerical modelling, estimating the 3D absolute stress state, requires the initial stress state as model constraints. But in-situ stress measurements within or close by a potential reservoir are rare. For that reason a larger regional geomechanical-numerical model is necessary, which derive boundary conditions for the wanted local reservoir model. Such a large scale model has to be tested against in-situ stress measurements, orientations and magnitudes. Other suitable and available data, like GPS measurements or fault slip rates are useful to constrain kinematic boundary conditions. This stepwise approach from regional to local scale takes all stress field factors into account, from first over second up to third order. As an example we present a large scale crustal and upper mantle 3D-geomechanical-numerical model of the Alberta Basin and the surroundings, which is constructed to describe continuously the full stress tensor. In-situ stress measurements are the most likely data, because they deliver the most direct information's of the stress field and they provide insights into different depths, a

  17. Interatomic decay of inner-valence ionized states in ArXe clusters: Relativistic approach

    SciTech Connect

    Fasshauer, Elke; Pernpointner, Markus; Gokhberg, Kirill

    2013-01-07

    In this work we investigate interatomic electronic decay processes taking place in mixed argon-xenon clusters upon the inner-valence ionization of an argon center. We demonstrate that both interatomic Coulombic decay and electron-transfer mediated decay (ETMD) are important in larger rare gas clusters as opposed to dimers. Calculated secondary electron spectra are shown to depend strongly on the spin-orbit coupling in the final states of the decay as well as the presence of polarizable environment. It follows from our calculations that ETMD is a pure interface process taking place between the argon-xenon layers. The interplay of all these effects is investigated in order to arrive at a suitable physical model for the decay of inner-valence vacancies taking place in mixed ArXe clusters.

  18. Formation of Dirac point and the topological surface states inside the strained gap for mixed 3D Hg1-xCdx Te

    NASA Astrophysics Data System (ADS)

    Marchewka, Michał

    2016-10-01

    In this paper the results of the numerical calculation obtained for the three-dimensional (3D) strained Hg1-xCdx Te layers for the x-Cd composition from 0.1 to 0.155 and a different mismatch of the lattice constant are presented. For the investigated region of the Cd composition (x value) the negative energy gap (Eg =Γ8 -Γ6) in the Hg1-xCdx Te is smaller than in the case of pure HgTe which, as it turns out, has a significant influence on the topological surface states (TSS) and the position of the Dirac point. The numerical calculation based on the finite difference method applied for the 8×8 kp model with the in-plane tensile strain for (001) growth oriented structure shows that the Dirac cone inside the induced insulating band gap for non zero of the Cd composition and a bigger strain caused by the bigger lattice mismatch (than for the 3D HgTe TI) can be obtained. It was also shown how different x-Cd compounds move the Dirac cone from the valence band into the band gap. The presented results show that 75 nm wide 3D Hg1-xCdx Te structures with x ≈ 0.155 and 1.6% lattice mismatch make the system a true topological insulator with the dispersion of the topological surface states similar to those ones obtained for the strained CdTe/HgTe QW.

  19. Recognition of Intensive Valence and Arousal Affective States via Facial Electromyographic Activity in Young and Senior Adults

    PubMed Central

    Li, Hang; Walter, Steffen; Hrabal, David; Rukavina, Stefanie; Limbrecht-Ecklundt, Kerstin; Hoffman, Holger; Traue, Harald C.

    2016-01-01

    Background Research suggests that interaction between humans and digital environments characterizes a form of companionship in addition to technical convenience. To this effect, humans have attempted to design computer systems able to demonstrably empathize with the human affective experience. Facial electromyography (EMG) is one such technique enabling machines to access to human affective states. Numerous studies have investigated the effects of valence emotions on facial EMG activity captured over the corrugator supercilii (frowning muscle) and zygomaticus major (smiling muscle). The arousal emotion, specifically, has not received much research attention, however. In the present study, we sought to identify intensive valence and arousal affective states via facial EMG activity. Methods Ten blocks of affective pictures were separated into five categories: neutral valence/low arousal (0VLA), positive valence/high arousal (PVHA), negative valence/high arousal (NVHA), positive valence/low arousal (PVLA), and negative valence/low arousal (NVLA), and the ability of each to elicit corresponding valence and arousal affective states was investigated at length. One hundred and thirteen participants were subjected to these stimuli and provided facial EMG. A set of 16 features based on the amplitude, frequency, predictability, and variability of signals was defined and classified using a support vector machine (SVM). Results We observed highly accurate classification rates based on the combined corrugator and zygomaticus EMG, ranging from 75.69% to 100.00% for the baseline and five affective states (0VLA, PVHA, PVLA, NVHA, and NVLA) in all individuals. There were significant differences in classification rate accuracy between senior and young adults, but there was no significant difference between female and male participants. Conclusion Our research provides robust evidences for recognition of intensive valence and arousal affective states in young and senior adults. These

  20. The effects of valence-based and discrete emotional states on aesthetic response.

    PubMed

    Cheng, Yin-Hui

    2013-01-01

    There is increasing recognition that consumer aesthetics--the responses of consumers to the aesthetic or appearance aspects of products--has become an important area of marketing in recent years. Consumer aesthetic responses to a product are a source of pleasure for the consumer. Previous research into the aesthetic responses to products has often emphasized exterior factors and visual design, but studies have seldom considered the psychological aesthetic experience of consumers, and in particular their emotional state. This study attempts to bridge this gap by examining the link between consumers' emotions and their aesthetic response to a product. Thus, the major goal of this study was to determine how valence-based and discrete emotional states influence choice. In Studies 1 and 2, positive and negative emotions were manipulated to implement two different induction techniques and explore the effect of emotions on participants' choices in two separate experiments. The results of both experiments confirmed the predictions, indicating that aesthetic responses and purchase intention are functions of emotional valence, such that both are stronger for people in a positive emotional state than for those in a negative emotional state. Study 2 also used a neutral affective state to establish the robustness of this observed effect of incidental affect. The results of Study 3 demonstrate that aesthetic response and purchase intention are not only a function of affect valence, but also are affected by the certainty appraisal associated with specific affective states. This research, therefore, contributes to the literature by offering empirical evidence that incidental affect is a determinant of aesthetic response.

  1. The effects of valence-based and discrete emotional states on aesthetic response.

    PubMed

    Cheng, Yin-Hui

    2013-01-01

    There is increasing recognition that consumer aesthetics--the responses of consumers to the aesthetic or appearance aspects of products--has become an important area of marketing in recent years. Consumer aesthetic responses to a product are a source of pleasure for the consumer. Previous research into the aesthetic responses to products has often emphasized exterior factors and visual design, but studies have seldom considered the psychological aesthetic experience of consumers, and in particular their emotional state. This study attempts to bridge this gap by examining the link between consumers' emotions and their aesthetic response to a product. Thus, the major goal of this study was to determine how valence-based and discrete emotional states influence choice. In Studies 1 and 2, positive and negative emotions were manipulated to implement two different induction techniques and explore the effect of emotions on participants' choices in two separate experiments. The results of both experiments confirmed the predictions, indicating that aesthetic responses and purchase intention are functions of emotional valence, such that both are stronger for people in a positive emotional state than for those in a negative emotional state. Study 2 also used a neutral affective state to establish the robustness of this observed effect of incidental affect. The results of Study 3 demonstrate that aesthetic response and purchase intention are not only a function of affect valence, but also are affected by the certainty appraisal associated with specific affective states. This research, therefore, contributes to the literature by offering empirical evidence that incidental affect is a determinant of aesthetic response. PMID:23136857

  2. State-of-The-Art and Applications of 3D Imaging Sensors in Industry, Cultural Heritage, Medicine, and Criminal Investigation

    PubMed Central

    Sansoni, Giovanna; Trebeschi, Marco; Docchio, Franco

    2009-01-01

    3D imaging sensors for the acquisition of three dimensional (3D) shapes have created, in recent years, a considerable degree of interest for a number of applications. The miniaturization and integration of the optical and electronic components used to build them have played a crucial role in the achievement of compactness, robustness and flexibility of the sensors. Today, several 3D sensors are available on the market, even in combination with other sensors in a “sensor fusion” approach. An importance equal to that of physical miniaturization has the portability of the measurements, via suitable interfaces, into software environments designed for their elaboration, e.g., CAD-CAM systems, virtual renders, and rapid prototyping tools. In this paper, following an overview of the state-of-art of 3D imaging sensors, a number of significant examples of their use are presented, with particular reference to industry, heritage, medicine, and criminal investigation applications. PMID:22389618

  3. Properties of Lithium Phosphorus Oxynitride (Lipon) for 3D Solid-State Lithium Batteries

    SciTech Connect

    Xu, Fan; Dudney, Nancy J; Veith, Gabriel M; Kim, Yoongu; Erdonmez, Can; Lai, Wei; Chiang, Yet-Ming

    2010-01-01

    Abstract The thin film electrolyte known as Lipon has proven successful for planar thin film battery applications. Here the sputter deposition of the amorphous lithium phosphorous oxynitride electrolyte onto more complex 3D structures is examined. The 3D structures include off-axis alignment of planar substrates and also 10-100 m arrays of pores, columns and grooves. For magnetron sputtering in N2 gas at 2.6 Pa, the Lipon film deposition is not restricted by the line-of-sight to the target, but forms conformal and dense films over the 3D and off-axis substrates. The deposition rate decreases for areas and grooves that are less accessible for the sputtered flux. The composition varies, but remains within the range that gives sufficient Li+ ionic conductivity, 2 1 S/cm

  4. Dynamic stress-strain states for metal foams using a 3D cellular model

    NASA Astrophysics Data System (ADS)

    Zheng, Zhijun; Wang, Changfeng; Yu, Jilin; Reid, Stephen R.; Harrigan, John J.

    2014-12-01

    Dynamic uniaxial impact behaviour of metal foams using a 3D cell-based finite element model is examined. At sufficiently high loading rates, these materials respond by forming ‘shock or consolidation waves' (Tan et al., 2005a, 2005b). However, the existing dynamic experimental methods have limitations in fully informing this behaviour, particularly for solving boundary/initial value problems. Recently, the problem of the shock-like response of an open-cell foam has been examined by Barnes et al. (2014) using the Hugoniot-curve representations. The present study is somewhat complementary to that approach and additionally aims to provide insight into the ‘rate sensitivity' mechanism applicable to cellular materials. To assist our understanding of the ‘loading rate sensitivity' behaviour of cellular materials, a virtual ‘test' method based on the direct impact technique is explored. Following a continuum representation of the response, the strain field calculation method is employed to determine the local strains ahead of and behind the resulting ‘shock front'. The dynamic stress-strain states in the densification stage are found to be different from the quasi-static ones. It is evident that the constitutive behaviour of the cellular material is deformation-mode dependent. The nature of the ‘rate sensitivity' revealed for cellular materials in this paper is different from the strain-rate sensitivity of dense metals. It is shown that the dynamic stress-strain states behind a shock front of the cellular material lie on a unique curve and each point on the curve corresponds to a particular ‘impact velocity', referred as the velocity upstream of the shock in this study. The dynamic stress-strain curve is related to a layer-wise collapse mode, whilst the equivalent quasi-static curve is related to a random shear band collapse mode. The findings herein are aimed at improving the experimental test techniques used to characterise the rate-sensitivity behaviour

  5. Effect of Surface Defect States on Valence Band and Charge Separation and Transfer Efficiency

    NASA Astrophysics Data System (ADS)

    Xu, Juan; Teng, Yiran; Teng, Fei

    2016-09-01

    Both energy band and charge separation and transfer are the crucial affecting factor for a photochemical reaction. Herein, the BiOCl nanosheets without and with surface bismuth vacancy (BOC, V-BOC) are prepared by a simple hydrothermal method. It is found that the new surface defect states caused by bismuth vacancy have greatly up-shifted the valence band and efficiently enhanced the separation and transfer rates of photogenerated electron and hole. It is amazing that the photocatalytic activity of V-BOC is 13.6 times higher than that of BOC for the degradation methyl orange (MO). We can develop an efficient photocatalyst by the introduction of defects.

  6. Metal Oxide Nanoparticles: The Importance of Size, Shape, Chemical Composition, and Valence State in Determining Toxicity

    NASA Astrophysics Data System (ADS)

    Dunnick, Katherine

    Nanoparticles, which are defined as a structure with at least one dimension between 1 and 100 nm, have the potential to be used in a variety of consumer products due to their improved functionality compared to similar particles of larger size. Their small size is associated with increased strength, improved catalytic properties, and increased reactivity; however, their size is also associated with increased toxicity in vitro and in vivo. Numerous toxicological studies have been conducted to determine the properties of nanomaterials that increase their toxicity in order to manufacture new nanomaterials with decreased toxicity. Data indicates that size, shape, chemical composition, and valence state of nanomaterials can dramatically alter their toxicity profile. Therefore, the purpose of this dissertation was to determine how altering the shape, size, and chemical composition of various metal oxide nanoparticles would affect their toxicity. Metal oxides are used in variety of consumer products, from spray-sun screens, to food coloring agents; thus, understanding the toxicity of metal oxides and determining which aspects affect their toxicity may provide safe alternatives nanomaterials for continued use in manufacturing. Tungstate nanoparticles toxicity was assessed in an in vitro model using RAW 264.7 cells. The size, shape, and chemical composition of these nanomaterials were altered and the effect on reactive oxygen species and general cytotoxicity was determined using a variety of techniques. Results demonstrate that shape was important in reactive oxygen species production as wires were able to induce significant reactive oxygen species compared to spheres. Shape, size, and chemical composition did not have much effect on the overall toxicity of these nanoparticles in RAW 264.7 cells over a 72 hour time course, implicating that the base material of the nanoparticles was not toxic in these cells. To further assess how chemical composition can affect toxicity

  7. State of the art of current 3-D scoliosis classifications: a systematic review from a clinical perspective.

    PubMed

    Donzelli, Sabrina; Poma, Salvatore; Balzarini, Luca; Borboni, Alberto; Respizzi, Stefano; Villafane, Jorge Hugo; Zaina, Fabio; Negrini, Stefano

    2015-01-01

    Scoliosis is a complex three dimensional (3D) deformity: the current lack of a 3D classification could hide something fundamental for scoliosis prognosis and treatment. A clear picture of the actually existing 3D classifications lacks. The aim of this systematic review was to identify all the 3D classification systems proposed until now in the literature with the aim to identify similarities and differences mainly in a clinical perspective.After a MEDLINE Data Base review, done in November 2013 using the search terms "Scoliosis/classification" [Mesh] and "scoliosis/classification and Imaging, three dimensional" [Mesh], 8 papers were included with a total of 1164 scoliosis patients, 23 hyperkyphosis and 25 controls, aged between 8 and 20 years, with curves from 10° to 81° Cobb, and various curve patterns. Six studies looked at the whole 3D spine and found classificatory parameters according to planes, angles and rotations, including: Plane of Maximal Curvature (PMC), Best Fit Plane, Cobb angles in bodily plane and PMC, Axial rotation of the apical vertebra and of the PMC, and geometric 3D torsion. Two studies used the regional (spinal) Top View of the spine and found classificatory parameters according to its geometrical properties (area, direction and barycenter) including: Ratio of the frontal and the sagittal size, Phase, Directions (total, thoracic and lumbar), and Shift. It was possible to find similarities among 10 out of the 16 the sub-groups identified by different authors with different methods in different populations.In summation, the state of the art of 3D classification systems include 8 studies which showed some comparability, even though of low level. The most useful one in clinical everyday practice, is far from being defined. More than 20 years passed since the definition of the third dimension of the scoliosis deformity, now the time has come for clinicians and bioengineers to start some real clinical application, and develop means to make this

  8. State of the art of current 3-D scoliosis classifications: a systematic review from a clinical perspective.

    PubMed

    Donzelli, Sabrina; Poma, Salvatore; Balzarini, Luca; Borboni, Alberto; Respizzi, Stefano; Villafane, Jorge Hugo; Zaina, Fabio; Negrini, Stefano

    2015-10-16

    Scoliosis is a complex three dimensional (3D) deformity: the current lack of a 3D classification could hide something fundamental for scoliosis prognosis and treatment. A clear picture of the actually existing 3D classifications lacks. The aim of this systematic review was to identify all the 3D classification systems proposed until now in the literature with the aim to identify similarities and differences mainly in a clinical perspective.After a MEDLINE Data Base review, done in November 2013 using the search terms "Scoliosis/classification" [Mesh] and "scoliosis/classification and Imaging, three dimensional" [Mesh], 8 papers were included with a total of 1164 scoliosis patients, 23 hyperkyphosis and 25 controls, aged between 8 and 20 years, with curves from 10° to 81° Cobb, and various curve patterns. Six studies looked at the whole 3D spine and found classificatory parameters according to planes, angles and rotations, including: Plane of Maximal Curvature (PMC), Best Fit Plane, Cobb angles in bodily plane and PMC, Axial rotation of the apical vertebra and of the PMC, and geometric 3D torsion. Two studies used the regional (spinal) Top View of the spine and found classificatory parameters according to its geometrical properties (area, direction and barycenter) including: Ratio of the frontal and the sagittal size, Phase, Directions (total, thoracic and lumbar), and Shift. It was possible to find similarities among 10 out of the 16 the sub-groups identified by different authors with different methods in different populations.In summation, the state of the art of 3D classification systems include 8 studies which showed some comparability, even though of low level. The most useful one in clinical everyday practice, is far from being defined. More than 20 years passed since the definition of the third dimension of the scoliosis deformity, now the time has come for clinicians and bioengineers to start some real clinical application, and develop means to make this

  9. A modified two-state empirical valence bond model for proton transport in aqueous solutions

    SciTech Connect

    Mabuchi, Takuya; Fukushima, Akinori; Tokumasu, Takashi

    2015-07-07

    A detailed analysis of the proton solvation structure and transport properties in aqueous solutions is performed using classical molecular dynamics simulations. A refined two-state empirical valence bond (aTS-EVB) method, which is based on the EVB model of Walbran and Kornyshev and the anharmonic water force field, is developed in order to describe efficiently excess proton transport via the Grotthuss mechanism. The new aTS-EVB model clearly satisfies the requirement for simpler and faster calculation, because of the simplicity of the two-state EVB algorithm, while providing a better description of diffusive dynamics of the excess proton and water in comparison with the previous two-state EVB models, which significantly improves agreement with the available experimental data. The results of activation energies for the excess proton and water calculated between 300 and 340 K (the temperature range used in this study) are also found to be in good agreement with the corresponding experimental data.

  10. Neural evidence that three dimensions organize mental state representation: Rationality, social impact, and valence.

    PubMed

    Tamir, Diana I; Thornton, Mark A; Contreras, Juan Manuel; Mitchell, Jason P

    2016-01-01

    How do people understand the minds of others? Existing psychological theories have suggested a number of dimensions that perceivers could use to make sense of others' internal mental states. However, it remains unclear which of these dimensions, if any, the brain spontaneously uses when we think about others. The present study used multivoxel pattern analysis (MVPA) of neuroimaging data to identify the primary organizing principles of social cognition. We derived four unique dimensions of mental state representation from existing psychological theories and used functional magnetic resonance imaging to test whether these dimensions organize the neural encoding of others' mental states. MVPA revealed that three such dimensions could predict neural patterns within the medial prefrontal and parietal cortices, temporoparietal junction, and anterior temporal lobes during social thought: rationality, social impact, and valence. These results suggest that these dimensions serve as organizing principles for our understanding of other people.

  11. Neural evidence that three dimensions organize mental state representation: Rationality, social impact, and valence

    PubMed Central

    Tamir, Diana I.; Thornton, Mark A.; Contreras, Juan Manuel; Mitchell, Jason P.

    2016-01-01

    How do people understand the minds of others? Existing psychological theories have suggested a number of dimensions that perceivers could use to make sense of others’ internal mental states. However, it remains unclear which of these dimensions, if any, the brain spontaneously uses when we think about others. The present study used multivoxel pattern analysis (MVPA) of neuroimaging data to identify the primary organizing principles of social cognition. We derived four unique dimensions of mental state representation from existing psychological theories and used functional magnetic resonance imaging to test whether these dimensions organize the neural encoding of others’ mental states. MVPA revealed that three such dimensions could predict neural patterns within the medial prefrontal and parietal cortices, temporoparietal junction, and anterior temporal lobes during social thought: rationality, social impact, and valence. These results suggest that these dimensions serve as organizing principles for our understanding of other people. PMID:26621704

  12. Effect of 3d doping on the electronic structure of BaFe2As2

    SciTech Connect

    McLeod, John A.; Buling, A.; Green, R.J.; Boyko, T.D.; Skorikov, N.A.; Kurmaev, E.Z.; Neumann, M.; Finkelstein, L.D.; Ni, Ni; Thaler, Alexander; Budko, Serguei L.; Canfield, Paul; Moewes, A.

    2012-04-25

    The electronic structure of BaFe2As2 doped with Co, Ni and Cu has been studied by a variety of experimental and theoretical methods, but a clear picture of the dopant 3d states has not yet emerged. Herein we provide experimental evidence of the distribution of Co, Ni and Cu 3d states in the valence band. We conclude that the Co and Ni 3d states provide additional free carriers to the Fermi level, while the Cu 3d states are found at the bottom of the valence band in a localized 3d10 shell. These findings help shed light on why superconductivity can occur in BaFe2As2 doped with Co and Ni but not Cu.

  13. Simulation of unsteady state performance of a secondary air system by the 1D-3D-Structure coupled method

    NASA Astrophysics Data System (ADS)

    Wu, Hong; Li, Peng; Li, Yulong

    2016-02-01

    This paper describes the calculation method for unsteady state conditions in the secondary air systems in gas turbines. The 1D-3D-Structure coupled method was applied. A 1D code was used to model the standard components that have typical geometric characteristics. Their flow and heat transfer were described by empirical correlations based on experimental data or CFD calculations. A 3D code was used to model the non-standard components that cannot be described by typical geometric languages, while a finite element analysis was carried out to compute the structural deformation and heat conduction at certain important positions. These codes were coupled through their interfaces. Thus, the changes in heat transfer and structure and their interactions caused by exterior disturbances can be reflected. The results of the coupling method in an unsteady state showed an apparent deviation from the existing data, while the results in the steady state were highly consistent with the existing data. The difference in the results in the unsteady state was caused primarily by structural deformation that cannot be predicted by the 1D method. Thus, in order to obtain the unsteady state performance of a secondary air system more accurately and efficiently, the 1D-3D-Structure coupled method should be used.

  14. State-of-the-art of 3D cultures (organs-on-a-chip) in safety testing and pathophysiology.

    PubMed

    Alépée, Natalie; Bahinski, Anthony; Daneshian, Mardas; De Wever, Bart; Fritsche, Ellen; Goldberg, Alan; Hansmann, Jan; Hartung, Thomas; Haycock, John; Hogberg, Helena; Hoelting, Lisa; Kelm, Jens M; Kadereit, Suzanne; McVey, Emily; Landsiedel, Robert; Leist, Marcel; Lübberstedt, Marc; Noor, Fozia; Pellevoisin, Christian; Petersohn, Dirk; Pfannenbecker, Uwe; Reisinger, Kerstin; Ramirez, Tzutzuy; Rothen-Rutishauser, Barbara; Schäfer-Korting, Monika; Zeilinger, Katrin; Zurich, Marie-Gabriele

    2014-01-01

    Integrated approaches using different in vitro methods in combination with bioinformatics can (i) increase the success rate and speed of drug development; (ii) improve the accuracy of toxicological risk assessment; and (iii) increase our understanding of disease. Three-dimensional (3D) cell culture models are important building blocks of this strategy which has emerged during the last years. The majority of these models are organotypic, i.e., they aim to reproduce major functions of an organ or organ system. This implies in many cases that more than one cell type forms the 3D structure, and often matrix elements play an important role. This review summarizes the state of the art concerning commonalities of the different models. For instance, the theory of mass transport/metabolite exchange in 3D systems and the special analytical requirements for test endpoints in organotypic cultures are discussed in detail. In the next part, 3D model systems for selected organs--liver, lung, skin, brain--are presented and characterized in dedicated chapters. Also, 3D approaches to the modeling of tumors are presented and discussed. All chapters give a historical background, illustrate the large variety of approaches, and highlight up- and downsides as well as specific requirements. Moreover, they refer to the application in disease modeling, drug discovery and safety assessment. Finally, consensus recommendations indicate a roadmap for the successful implementation of 3D models in routine screening. It is expected that the use of such models will accelerate progress by reducing error rates and wrong predictions from compound testing. PMID:25027500

  15. Oxidation States of Grim Glasses in EET79001 Based on Vanadium Valence

    NASA Technical Reports Server (NTRS)

    Sutton, S. R.; Rao, M. N.; Nyquist, L. E.

    2010-01-01

    Gas-rich impact-melt (GRIM) glasses in SNC meteorites are very rich in Martian atmospheric noble gases and sulfur suggesting a possible occurrence of regolith-derived secondary mineral assemblages in these samples. Previously, we have studied two GRIM glasses, 506 and 507, from EET79001 Lith A and Lith B, respectively, for elemental abundances and spatial distribution of sulfur using EMPA (WDS) and FE-SEM (EDS) techniques and for sulfur-speciation using K-edge XANES techniques. These elemental and FE-SEM micro-graph data at several locations in the GRIM glasses from Shergotty (DBS), Zagami 994 and EET79001, Lith B showed that FeO and SO3 are positively correlated (SO3 represents a mixture of sulfide and sulfate). FE-SEM (EDS) study revealed that the sulfur-rich pockets in these glasses contain numerous micron-sized iron-sulfide (Fe-S) globules sequestered throughout the volume. However, in some areas (though less frequently), we detected significant Fe-S-O signals suggesting the occurrence of iron sulfate. These GRIM glasses were studied by K-edge microXANES techniques for sulfur speciation in association with iron in sulfur-rich areas. In both samples, we found the sulfur speciation dominated by sulfide with minor oxidized sulfur mixed in with various proportions. The abundance of oxidized sulfur was greater in 506 than in 507. Based on these results, we hypothesize that sulfur initially existed as sulfate in the glass precursor materials and, on shock-impact melting of the precursor materials producing these glasses, the oxidized sulfur was reduced to predominately sulfide. In order to further test this hypothesis, we have used microXANES to measure the valence states of vanadium in GRIM glasses from Lith A and Lith B to complement and compare with previous analogous measurements on Lith C (note: 506 and 507 contain the largest amounts of martian atmospheric gases but the gas-contents in Lith C measured by are unknown). Vanadium is ideal for addressing this re

  16. Photoswitchable stable charge-distributed states in a new cobalt complex exhibiting photo-induced valence tautomerism.

    PubMed

    Slota, Michael; Blankenhorn, Marian; Heintze, Eric; Vu, Minh; Hübner, Ralph; Bogani, Lapo

    2015-01-01

    We report the synthesis and magnetic and photomagnetic behaviour of a novel valence tautomeric cobalt complex, [Co(3,5-dbbq)2(μ-bpym)] (1) (3,5-dbbq = 3,5-di-tert-butyl-1,2-benzoquinone and μ-bpym = 2,2'-bipyrimidine). The synthesis is performed by reacting Co2(CO)8 and μ-bpym in the presence of the ligand 3,5-dbbq in a mixed solvent under inert atmosphere. The magnetic behavior clearly shows the presence of electron transfer from the catecholate ligand to the cobalt center, producing valence tautomers of [Co(II)(SQ)2] with a transition temperature (T1/2) of 215 K. Photomagnetic studies, performed via both SQUID magnetometry and X-band electron paramagnetic resonance, show the clear presence of photoinduced valence tautomerism, at temperatures considerably higher than previous systems. A metastable charge distribution is observed, strengthening previous investigations on the character of mixed valence ligands. Entropy-driven valence tautomeric interconversion is observed, and drives the transition to the most stable charge distribution. The complex has the ability to coordinate and can be used as a photoswitchable building block, with the photomagnetic characterisation evidencing a metastable state lifetime of the photo-induced valence tautomeric process of ca. 2.9 × 10(4) s below 20 K. The observed yields are higher than ones in similar systems, showing that tiny changes in the molecular structures may have a huge impact. PMID:26470791

  17. Photoswitchable stable charge-distributed states in a new cobalt complex exhibiting photo-induced valence tautomerism.

    PubMed

    Slota, Michael; Blankenhorn, Marian; Heintze, Eric; Vu, Minh; Hübner, Ralph; Bogani, Lapo

    2015-01-01

    We report the synthesis and magnetic and photomagnetic behaviour of a novel valence tautomeric cobalt complex, [Co(3,5-dbbq)2(μ-bpym)] (1) (3,5-dbbq = 3,5-di-tert-butyl-1,2-benzoquinone and μ-bpym = 2,2'-bipyrimidine). The synthesis is performed by reacting Co2(CO)8 and μ-bpym in the presence of the ligand 3,5-dbbq in a mixed solvent under inert atmosphere. The magnetic behavior clearly shows the presence of electron transfer from the catecholate ligand to the cobalt center, producing valence tautomers of [Co(II)(SQ)2] with a transition temperature (T1/2) of 215 K. Photomagnetic studies, performed via both SQUID magnetometry and X-band electron paramagnetic resonance, show the clear presence of photoinduced valence tautomerism, at temperatures considerably higher than previous systems. A metastable charge distribution is observed, strengthening previous investigations on the character of mixed valence ligands. Entropy-driven valence tautomeric interconversion is observed, and drives the transition to the most stable charge distribution. The complex has the ability to coordinate and can be used as a photoswitchable building block, with the photomagnetic characterisation evidencing a metastable state lifetime of the photo-induced valence tautomeric process of ca. 2.9 × 10(4) s below 20 K. The observed yields are higher than ones in similar systems, showing that tiny changes in the molecular structures may have a huge impact.

  18. The implications of free 3D scanning in the conservation state assessment of old wood painted icon

    NASA Astrophysics Data System (ADS)

    Munteanu, Marius; Sandu, Ion

    2016-06-01

    The present paper presents the conservation state and the making of a 3D model of a XVIII-th century orthodox icon on wood support, using free available software and cloud computing. In order to create the 3D model of the painting layer of the icon a number of 70 pictures were taken using a Nikon DSLR D3300, 24.2 MP in setup with a Hama Star 75 photo tripod, in loops 360° around the painting, at three different angles. The pictures were processed with Autodesk I23D Catch, which automatically finds and matches common features among all of the uploaded photographs in order to create the 3D scene, using the power and speed of cloud computing. The obtained 3D model was afterwards analyzed and processed in order to obtain a final version, which can now be use to better identify, to map and to prioritize the future conservation processes and finally can be shared online as an animation.

  19. Protein Thermodynamics from the 3D Topological Structure of the Native State

    NASA Astrophysics Data System (ADS)

    Wood, Gregory; Dallakayan, Sargis; Jacobs, Donald

    2004-03-01

    Thermodynamic stability is calculated from the new Distance Constraint Model (DCM)[1]. Microscopic interactions are treated as constraints to which entropy and energies are assigned. From the 3D structure, an ensemble of mechanical frameworks are constructed representing distinct topologies of fluctuating constraints. For each framework, total energy is additive over all constraints while total entropy is additive over a select set of independent constraints. Independent constraints are identified via a graph theoretical algorithm, Floppy Inclusion and Rigid Substructure Topography (FIRST) [2]. Using Monte Carlo sampling a free energy landscape is calculated in constraint space. Excellent fits to heat capacity data for ubiquitin are achieved. Work supported by NIH GM48680-0952. [1] D. J. Jacobs, S. Dallakyan, G. G. Wood and A. Heckathorne, cond-mat/0309207 (to appear in PRE) [2] D. J. Jacobs, A. Rader, L. A. Kuhn and M. F. Thorpe, Proteins 44 150 (2001)

  20. 3D and Education

    NASA Astrophysics Data System (ADS)

    Meulien Ohlmann, Odile

    2013-02-01

    Today the industry offers a chain of 3D products. Learning to "read" and to "create in 3D" becomes an issue of education of primary importance. 25 years professional experience in France, the United States and Germany, Odile Meulien set up a personal method of initiation to 3D creation that entails the spatial/temporal experience of the holographic visual. She will present some different tools and techniques used for this learning, their advantages and disadvantages, programs and issues of educational policies, constraints and expectations related to the development of new techniques for 3D imaging. Although the creation of display holograms is very much reduced compared to the creation of the 90ies, the holographic concept is spreading in all scientific, social, and artistic activities of our present time. She will also raise many questions: What means 3D? Is it communication? Is it perception? How the seeing and none seeing is interferes? What else has to be taken in consideration to communicate in 3D? How to handle the non visible relations of moving objects with subjects? Does this transform our model of exchange with others? What kind of interaction this has with our everyday life? Then come more practical questions: How to learn creating 3D visualization, to learn 3D grammar, 3D language, 3D thinking? What for? At what level? In which matter? for whom?

  1. Theoretical study of H2/+/ spectroscopic properties. II, III. [2p and 3d excited electronic states

    NASA Technical Reports Server (NTRS)

    Beckel, C. L.; Shafi, M.; Peek, J. M.

    1973-01-01

    Description of the theoretical spectroscopic properties of the 2p pi/sub u/ and 3d sigma/sub g/ excited states of the H2/+/ hydrogen molecular ion. Numerical integration of the Schrodinger equation is used to determine vibration-rotation eigenvalues. Dunham power series expansions are used to determine the equilibrium separation, potential coefficients, and spectroscopic constants. The eigenvalues are used to determine delta-G, Bv, Dv, and Hv.

  2. Some useful odds and ends from the n-electron valence state perturbation theory.

    PubMed

    Angeli, Celestino; Cimiraglia, Renzo

    2014-08-21

    The n-electron valence state perturbation theory makes use of zero-order wave functions whose energies are endowed with a direct physical interest, describing various processes occurring in the active space (removal/addition of one or two electrons, electronic excitations). It is shown that the zero-order energies related to the process of removal of an electron from the active space provide a reasonable and cheap approximation to the vertical ionization potentials. The zero-order energies referring to the process of an electronic excitation within the active space can also provide a first approximation to electronic transition energies, provided that a careful choice of the active molecular orbitals is performed. Test calculations have been carried out on the molecules N2 and H2CO.

  3. Effect of Surface Defect States on Valence Band and Charge Separation and Transfer Efficiency.

    PubMed

    Xu, Juan; Teng, Yiran; Teng, Fei

    2016-01-01

    Both energy band and charge separation and transfer are the crucial affecting factor for a photochemical reaction. Herein, the BiOCl nanosheets without and with surface bismuth vacancy (BOC, V-BOC) are prepared by a simple hydrothermal method. It is found that the new surface defect states caused by bismuth vacancy have greatly up-shifted the valence band and efficiently enhanced the separation and transfer rates of photogenerated electron and hole. It is amazing that the photocatalytic activity of V-BOC is 13.6 times higher than that of BOC for the degradation methyl orange (MO). We can develop an efficient photocatalyst by the introduction of defects. PMID:27586149

  4. Effect of Surface Defect States on Valence Band and Charge Separation and Transfer Efficiency

    PubMed Central

    Xu, Juan; Teng, Yiran; Teng, Fei

    2016-01-01

    Both energy band and charge separation and transfer are the crucial affecting factor for a photochemical reaction. Herein, the BiOCl nanosheets without and with surface bismuth vacancy (BOC, V-BOC) are prepared by a simple hydrothermal method. It is found that the new surface defect states caused by bismuth vacancy have greatly up-shifted the valence band and efficiently enhanced the separation and transfer rates of photogenerated electron and hole. It is amazing that the photocatalytic activity of V-BOC is 13.6 times higher than that of BOC for the degradation methyl orange (MO). We can develop an efficient photocatalyst by the introduction of defects. PMID:27586149

  5. A valence state evaluation of a positive electrode material in an Li-ion battery with first-principles K- and L-edge XANES spectral simulations and resonance photoelectron spectroscopy

    NASA Astrophysics Data System (ADS)

    Kubobuchi, Kei; Mogi, Masato; Matsumoto, Masashi; Baba, Teruhisa; Yogi, Chihiro; Sato, Chikai; Yamamoto, Tomoyuki; Mizoguchi, Teruyasu; Imai, Hideto

    2016-10-01

    X-ray absorption near edge structure (XANES) analysis is an element-specific method for proving electronic state mostly in the field of applied physics, such as battery and catalysis reactions, where the valence change plays an important role. In particular, many results have been reported for the analysis of positive electrode materials of Li-ion batteries, where multiple transition materials contribute to the reactions. However, XANES analysis has been limited to identifying the valence state simply in comparison with reference materials. When the shape of XANES spectra shows complicated changes, we were not able to identify the valence states or estimate the valence quantitatively, resulting in insufficient reaction analysis. To overcome such issues, we propose a valence state evaluation method using K- and L-edge XANES analysis with first-principles simulations. By using this method, we demonstrated that the complicated reaction mechanism of Li(Ni1/3Co1/3Mn1/3)O2 can be successfully analyzed for distinguishing each contribution of Ni, Co, Mn, and O to the redox reactions during charge operation. In addition to the XANES analysis, we applied resonant photoelectron spectroscopy (RPES) and diffraction anomalous fine structure spectroscopy (DAFS) with first-principles calculations to the reaction analysis of Co and Mn, which shows no or very little contribution to the redox. The combination of RPES and first-principles calculations successfully enables us to confirm the contribution of Co at high potential regions by electively observing Co 3d orbitals. Through the DAFS analysis, we deeply analyzed the spectral features of Mn K-edges and concluded that the observed spectral shape change for Mn does not originate from the valence change but from the change in distribution of wave functions around Mn upon Li extraction.

  6. Crossover from a heavy fermion to intermediate valence state in noncentrosymmetric Yb2Ni12(P,As)7

    PubMed Central

    Jiang, W. B.; Yang, L.; Guo, C. Y.; Hu, Z.; Lee, J. M.; Smidman, M.; Wang, Y. F.; Shang, T.; Cheng, Z. W.; Gao, F.; Ishii, H.; Tsuei, K. D.; Liao, Y. F.; Lu, X.; Tjeng, L. H.; Chen, J. M.; Yuan, H. Q.

    2015-01-01

    We report measurements of the physical properties and electronic structure of the hexagonal compounds Yb2Ni12Pn7 (Pn = P, As) by measuring the electrical resistivity, magnetization, specific heat and partial fluorescence yield x-ray absorption spectroscopy (PFY-XAS). These demonstrate a crossover upon reducing the unit cell volume, from an intermediate valence state in Yb2Ni12As7 to a heavy-fermion paramagnetic state in Yb2Ni12P7, where the Yb is nearly trivalent. Application of pressure to Yb2Ni12P7 suppresses TFL, the temperature below which Fermi liquid behavior is recovered, suggesting the presence of a quantum critical point (QCP) under pressure. However, while there is little change in the Yb valence of Yb2Ni12P7 up to 30 GPa, there is a strong increase for Yb2Ni12As7 under pressure, before a near constant value is reached. These results indicate that any magnetic QCP in this system is well separated from strong valence fluctuations. The pressure dependence of the valence and lattice parameters of Yb2Ni12As7 are compared and at 1 GPa, there is an anomaly in the unit cell volume as well as a change in the slope of the Yb valence, indicating a correlation between structural and electronic changes. PMID:26626431

  7. Valence correlation in the s2dn, sdn + 1, and dn + 2 states of the first-row transition metal atoms

    NASA Astrophysics Data System (ADS)

    Botch, Beatrice H.; Dunning, Thom. H., Jr.; Harrison, James F.

    1981-10-01

    The major differential valence correlation effects of the lowest lying states arising from the s2dn, sdn+1, and dn+2 configurations of the first-row transition metal atoms have been characterized using MCSCF and CI procedures. The important correlation effects are found to be, first, angular correlation of the 4s2 pair arising because of the near degeneracy of the 4s and 4p orbitals and, second, radial correlation of the 3d electron pairs. This large differential radial correlation of the 3d electrons can be interpreted as being due to nonequivalent d orbitals in the sdn+1 and dn+2 excited states. Both of these effects can be incorporated into a simple MCSCF wave function that reduces the error in the excited state atomic dissociation limits (˜0.2 eV in Sc-Cr and ˜0.5 eV in Mn-Cu for the sdn+1-s2dn excitation energy), yet still is of a form which lends itself easily to molecular calculations.

  8. 3-D geomechanical-numerical model of the contemporary crustal stress state in the Alberta Basin (Canada)

    NASA Astrophysics Data System (ADS)

    Reiter, K.; Heidbach, O.

    2014-11-01

    In the context of examining the potential usage of safe and sustainable geothermal energy in the Alberta Basin, whether in deep sediments or crystalline rock, the understanding of the in situ stress state is crucial. It is a key challenge to estimate the 3-D stress state at an arbitrarily chosen point in the crust, based on sparsely distributed in situ stress data. To address this challenge, we present a large-scale 3-D geomechanical-numerical model (700 km × 1200 km × 80 km) from a large portion of the Alberta Basin, to provide a 3-D continuous quantification of the contemporary stress orientations and stress magnitudes. To calibrate the model, we use a large database of in situ stress orientation (321 SHmax) as well as stress magnitude data (981 SV, 1720 Shmin and 2 (+11) SHmax) from the Alberta Basin. To find the best-fit model, we vary the material properties and primarily the displacement boundary conditions of the model. This study focusses in detail on the statistical calibration procedure, because of the large amount of available data, the diversity of data types, and the importance of the order of data tests. The best-fit model provides the total 3-D stress tensor for nearly the whole Alberta Basin, and allows estimation of stress orientation and stress magnitudes in advance of any well. First-order implications for the well design and configuration of enhanced geothermal systems are revealed. Systematic deviations of the modelled stress from the in situ data are found for stress orientations in the Peace River and the Bow Island Arch as well as for leak-off test magnitudes.

  9. Relating the 4s{sigma}{sup -1} inner-valence photoelectron spectrum of HBr with the Br 3d{sup -1}5l{lambda} resonant Auger spectra: An approach to the assignments

    SciTech Connect

    Puettner, R.; Hu, Y. F.; Bancroft, G. M.; Kivimaeki, A.; Jurvansuu, M.; Aksela, H.; Aksela, S.

    2003-09-01

    The high resolution Br 4s{sigma}{sup -1} photoelectron spectrum of HBr is presented together with the resonant Auger spectra resulting from excitations from the 3d core levels to the low-n Rydberg orbitals 5s{sigma}, 5p{sigma}, and 5p{pi}. The very complex spectra can be broadly assigned using two observations. First, the energy splittings of the 4p{pi}{sup -2}5s and 4p{pi}{sup -2}5p states are very similar to the splittings of the 4p{pi}{sup -2}({sup 1}{sigma}{sup +},{sup 1}{delta}, and {sup 3}{sigma}{sup -}) final states seen previously in the normal Auger spectra. Second, the {sup 2}{sigma}{sup +} states, which are the dominant correlation satellites in the complex 4s{sigma}{sup -1} photoelectron spectrum, are often enhanced in the 5s{sigma} resonance Auger spectra. Electron correlation and spin-orbit interaction in the final states are important to understand all of these spectra. Unlike the normal Auger spectra, vibrational excitations play only a minor role in these spectra, showing that the 5s and 5p Rydberg orbitals have some bonding character.

  10. High-pressure synthesis, crystal structure, and unusual valence state of novel perovskite oxide CaCu3Rh4O12.

    PubMed

    Yamada, Ikuya; Ochi, Mikiko; Mizumaki, Masaichiro; Hariki, Atsushi; Uozumi, Takayuki; Takahashi, Ryoji; Irifune, Tetsuo

    2014-07-21

    A novel perovskite oxide, CaCu3Rh4O12, has been synthesized under high-pressure and high-temperature conditions (15 GPa and 1273 K). Rietveld refinement of synchrotron X-ray powder diffraction data indicates that this compound crystallizes in a cubic AA'3B4O12-type perovskite structure. Synchrotron X-ray absorption and photoemission spectroscopy measurements reveal that the Cu and Rh valences are nearly trivalent. The spectroscopic analysis based on calculations suggests that the appropriate ionic model of this compound is Ca(2+)Cu(∼2.8+)3Rh(∼3.4+)4O12, as opposed to the conventional Ca(2+)Cu(2+)3Rh(4+)4O12. The uncommon valence state of this compound is attributed to the relative energy levels of the Cu 3d and Rh 4d orbitals, in which the large crystal-field splitting energy of the Rh 4d orbitals is substantial.

  11. Valence State in CeIrIn5 at High Magnetic Fields of up to 42 T

    NASA Astrophysics Data System (ADS)

    Matsuda, Yasuhiro H.; Terashima, Taku T.; Kindo, Koichi; Tsunoda, Ryoma; Settai, Rikio; Kawamura, Naomi; Mizumaki, Masaichiro; Inami, Toshiya

    2016-11-01

    High-magnetic-field X-ray absorption spectroscopy of the heavy-fermion compound CeIrIn5 has been conducted to clarify the valence state of Ce at the metamagnetic transition. The field-induced change in the X-ray absorption spectrum near the Ce-L3 edge is found to be smaller than the resolution limit of the measurement, suggesting that no field-induced valence change larger than 0.005 takes place at 2 K up to 42 T.

  12. Symmetry of valence states of Heusler compounds explored by linear dichroism in hard-x-ray photoelectron spectroscopy.

    PubMed

    Ouardi, Siham; Fecher, Gerhard H; Kozina, Xeniya; Stryganyuk, Gregory; Balke, Benjamin; Felser, Claudia; Ikenaga, Eiji; Sugiyama, Takeharu; Kawamura, Naomi; Suzuki, Motohiro; Kobayashi, Keisuke

    2011-07-15

    This study reports on the linear dichroism in angular-resolved photoemission from the valence band of the Heusler compounds NiTi0.9Sc0.1Sn and NiMnSb. High-resolution photoelectron spectroscopy was performed with an excitation energy of hν = 7.938  keV. The linear polarization of the photons was changed using an in-vacuum diamond phase retarder. The valence band spectra exhibit the typical structure expected from first-principles calculations of the electronic structure of these compounds. Noticeable linear dichroism is found in the valence band of both materials, and this allows for a symmetry analysis of the contributing states. The differences in the spectra are found to be caused by symmetry-dependent angular asymmetry parameters, and these occur even in polycrystalline samples without preferential crystallographic orientation.

  13. Macroscopic Degeneracy of Zero-Mode Rotating Surface States in 3D Dirac and Weyl Semimetals under Radiation.

    PubMed

    González, José; Molina, Rafael A

    2016-04-15

    We investigate the development of novel surface states when 3D Dirac or Weyl semimetals are placed under circularly polarized electromagnetic radiation. We find that the hybridization between inverted Floquet bands opens, in general, a gap, which closes at so-called exceptional points found for complex values of the momentum. This corresponds to the appearance of midgap surface states in the form of evanescent waves decaying from the surface exposed to the radiation. We observe a phenomenon reminiscent of Landau quantization by which the midgap surface states get a large degeneracy proportional to the radiation flux traversing the surface of the semimetal. We show that all of these surface states carry angular current, leading to an angular modulation of their charge that rotates with the same frequency of the radiation, which should manifest in the observation of a macroscopic chiral current in the irradiated surface. PMID:27127980

  14. Direct Electron Impact Excitation of Rydberg-Valence States of Molecular Nitrogen

    NASA Astrophysics Data System (ADS)

    Malone, C. P.; Johnson, P. V.; Liu, X.; Ajdari, B.; Muleady, S.; Kanik, I.; Khakoo, M. A.

    2012-12-01

    Collisions between electrons and neutral N2 molecules result in emissions that provide an important diagnostic probe for understanding the ionospheric energy balance and the effects of space weather in upper atmospheres. Also, transitions to singlet ungerade states cause N2 to be a strong absorber of solar radiation in the EUV spectral range where many ro-vibrational levels of these Rydberg-valence (RV) states are predissociative. Thus, their respective excitation and emission cross sections are important parameters for understanding the [N]/[N2] ratio in the thermosphere of nitrogen dominated atmospheres. The following work provides improved constraints on absolute and relative excitation cross sections of numerous RV states of N2, enabling more physically accurate atmospheric modeling. Here, we present recent integral cross sections (ICSs) for electron impact excitation of RV states of N2 [6], which were based on the differential cross sections (DCSs) derived from electron energy-loss (EEL) spectra of [5]. This work resulted in electronic excitation cross sections over the following measured vibrational levels: b 1Πu (v‧=0-14), c3 1Πu (v‧=0-3), o3 1Πu (v‧=0-3), b‧ 1Σu+ (v‧=0-10), c‧4 1Σu+ (v‧=0-3), G 3Πu (v‧=0-3), and F 3Πu (v‧=0-3). We further adjusted the cross sections of the RV states by extending the vibronic contributions to unmeasured v‧-levels via the relative excitation probabilities (REPs) as discussed in [6]. This resulted in REP-scaled ICSs over the following vibrational levels for the singlet ungerade states: b(0-19), c3(0-4), o3(0-4), b‧(0-16), and c‧4(0-8). Comparison of the ICSs of [6] with available EEL based measurements, theoretical calculations, and emission based work generally shows good agreement within error estimations, except with the recent reevaluation provided by [1]. Further, we have extended these results, using the recent EEL data of [3], to include the unfolding of better resolved features above ~13

  15. Comparison of 3D Classical Trajectory and Transition-State Theory Reaction Cross Sections

    DOE R&D Accomplishments Database

    Koeppl, G. W.; Karplus, Martin

    1970-10-01

    Although there is excellent agreement for a system such as H+H{sub 2} --> H{sub 2}+H, in which both the potential and the particle masses are symmetric, significant deviations occur for more asymmetric reactions. A detailed analysis show that the calculated differences are from the violation of two assumptions of transition-state theory.

  16. The paradoxical hedonic valence of acute ethanol withdrawal (hangover) states in rats: place and taste conditioning.

    PubMed

    Gauvin, D V; Briscoe, R J; Baird, T J; Vallett, M; Holloway, F A

    1997-01-01

    The hedonic valence of EtOH's delayed effects, usually referred to as "hangover," was assessed 18 h after a 4 g/kg injection using both place and taste learning tasks. In the place conditioning task two CS-,CS+ intervals were used (48 h and 144 h); within each treatment interval, experimentally induced "hangover" was paired with the initially nonpreferred conditioning compartment for half of the experimental group (N = 10 rats) and with the initially preferred conditioning compartment for the half (N = 10 rats). Saline injections were paired with placement in the alternate conditioning compartment. A third group (N = 10 rats) was conditioned with milliliter equivalent volumes of saline on both sides. A conditioned place preference was conditioned with the hangover state-induced interoceptive stimuli. Attempts were made to taste condition 24 rats with the interoceptive stimulus attributes of hangover. Experimentally induced hangover was associated with an adipsogenic state, defined as a significant decline in voluntary intake of both saccharin and water, which prevented taste conditioning.

  17. On the electrochemistry of an anode stack for all-solid-state 3D-integrated batteries

    NASA Astrophysics Data System (ADS)

    Baggetto, L.; Oudenhoven, J. F. M.; van Dongen, T.; Klootwijk, J. H.; Mulder, M.; Niessen, R. A. H.; de Croon, M. H. J. M.; Notten, P. H. L.

    This paper will report on the electrochemical and material characterization of a potential planar anode stack for all-solid-state 3D-integrated batteries. The first element of the stack is the silicon substrate. On top of silicon, a Li diffusion barrier layer material is deposited in order to effectively shield the substrate from the battery stack. Several materials are investigated with conventional electrochemical techniques. The best candidates, sputtered and atomic layer deposited (ALD) TiN, are studied in more detail with ex situ X-ray diffraction (XRD) and the reaction mechanism of these materials with Li is discussed. The third element of the stack is the active anode material. Thin films of poly-Si are studied towards their thermodynamic and kinetic properties. Moreover, the growth of SEI layers on top of poly-Si anodes cycled in two liquid electrolytes has been investigated by means of ex situ SEM. Strikingly, when poly-Si is covered with a solid-state electrolyte, prolonged lifetime is found, enabling future 3D-integrated all-solid-state batteries.

  18. Band width and multiple-angle valence-state mapping of diamond

    SciTech Connect

    Jimenez, I.; Terminello, L.J.; Sutherland, D.G.J.

    1997-04-01

    The band width may be considered the single most important parameter characterizing the electronic structure of a solid. The ratio of band width and Coulomb repulsion determines how correlated or delocalized an electron system is. Some of the most interesting solids straddle the boundary between localized and delocalized, e.g. the high-temperature superconductors. The bulk of the band calculations available today is based on local density functional (DF) theory. Even though the Kohn-Sham eigenvalues from that theory do not represent the outcome of a band-mapping experiment, they are remarkably similar to the bands mapped via photoemission. Strictly speaking, one should use an excited state calculation that takes the solid`s many-body screening response to the hole created in photoemission into account. Diamond is a useful prototype semiconductor because of its low atomic number and large band width, which has made it a long-time favorite for testing band theory. Yet, the two experimental values of the band width of diamond have error bars of {+-}1 eV and differ by 3.2 eV. To obtain an accurate valence band width for diamond, the authors use a band-mapping method that collects momentum distributions instead of the usual energy distributions. This method has undergone extensive experimental and theoretical tests in determining the band width of lithium fluoride. An efficient, imaging photoelectron spectrometer is coupled with a state-of-the-art undulator beam line at the Advanced Light Source to allow collection of a large number of data sets. Since it takes only a few seconds to take a picture of the photoelectrons emitted into a 84{degrees} cone, the authors can use photon energies as high as 350 eV where the cross section for photoemission from the valence band is already quite low, but the emitted photoelectrons behave free-electron-like. This make its much easier to locate the origin of the inter-band transitions in momentum space.

  19. State of the art 3D MR-cholangiopancreatography for tumor detection.

    PubMed

    Bley, Thorsten Alexander; Pache, Gregor; Saueressig, Ulrich; Frydrychowicz, Alex; Langer, Mathias; Schaefer, Oliver

    2007-01-01

    With the use of current multislice techniques for MR cholangiopancreatography various upper abdominal pathologies including pancreatic carcinoma, Klatskin tumor and metastatic spread can be non invasively depicted. Respiratory gating allows free breathing of the patient, which increases patient comfort, while excellent image quality can be achieved. In this concise pictorial report, state of the art MRCP images of various cancer entities including sequence descriptons are presented.

  20. State of the art 3D MR-cholangiopancreatography for tumor detection.

    PubMed

    Bley, Thorsten Alexander; Pache, Gregor; Saueressig, Ulrich; Frydrychowicz, Alex; Langer, Mathias; Schaefer, Oliver

    2007-01-01

    With the use of current multislice techniques for MR cholangiopancreatography various upper abdominal pathologies including pancreatic carcinoma, Klatskin tumor and metastatic spread can be non invasively depicted. Respiratory gating allows free breathing of the patient, which increases patient comfort, while excellent image quality can be achieved. In this concise pictorial report, state of the art MRCP images of various cancer entities including sequence descriptons are presented. PMID:18019429

  1. A fully implicit method for 3D quasi-steady state magnetic advection-diffusion.

    SciTech Connect

    Siefert, Christopher; Robinson, Allen Conrad

    2009-09-01

    We describe the implementation of a prototype fully implicit method for solving three-dimensional quasi-steady state magnetic advection-diffusion problems. This method allows us to solve the magnetic advection diffusion equations in an Eulerian frame with a fixed, user-prescribed velocity field. We have verified the correctness of method and implementation on two standard verification problems, the Solberg-White magnetic shear problem and the Perry-Jones-White rotating cylinder problem.

  2. Development of a State-Wide 3-D Seismic Tomography Velocity Model for California

    NASA Astrophysics Data System (ADS)

    Thurber, C. H.; Lin, G.; Zhang, H.; Hauksson, E.; Shearer, P.; Waldhauser, F.; Hardebeck, J.; Brocher, T.

    2007-12-01

    We report on progress towards the development of a state-wide tomographic model of the P-wave velocity for the crust and uppermost mantle of California. The dataset combines first arrival times from earthquakes and quarry blasts recorded on regional network stations and travel times of first arrivals from explosions and airguns recorded on profile receivers and network stations. The principal active-source datasets are Geysers-San Pablo Bay, Imperial Valley, Livermore, W. Mojave, Gilroy-Coyote Lake, Shasta region, Great Valley, Morro Bay, Mono Craters-Long Valley, PACE, S. Sierras, LARSE 1 and 2, Loma Prieta, BASIX, San Francisco Peninsula and Parkfield. Our beta-version model is coarse (uniform 30 km horizontal and variable vertical gridding) but is able to image the principal features in previous separate regional models for northern and southern California, such as the high-velocity subducting Gorda Plate, upper to middle crustal velocity highs beneath the Sierra Nevada and much of the Coast Ranges, the deep low-velocity basins of the Great Valley, Ventura, and Los Angeles, and a high- velocity body in the lower crust underlying the Great Valley. The new state-wide model has improved areal coverage compared to the previous models, and extends to greater depth due to the data at large epicentral distances. We plan a series of steps to improve the model. We are enlarging and calibrating the active-source dataset as we obtain additional picks from investigators and perform quality control analyses on the existing and new picks. We will also be adding data from more quarry blasts, mainly in northern California, following an identification and calibration procedure similar to Lin et al. (2006). Composite event construction (Lin et al., in press) will be carried out for northern California for use in conventional tomography. A major contribution of the state-wide model is the identification of earthquakes yielding arrival times at both the Northern California Seismic

  3. The Haldane State in CsNiCl 3 Detected by Magnetization Measurements —Observation of Quantum-Classical Crossover and the Valence Bond Solid State—

    NASA Astrophysics Data System (ADS)

    Asano, Takayuki; Ajiro, Yoshitami; Mekata, Mamoru; Kamishima, Kenji; Koui, Katsuhiko; Goto, Tsuneaki; Furusawa, Masahiro; Hori, Hidenobu

    1997-02-01

    We have confirmed from susceptibility and magnetization measurements that the Haldane state really exists in 1D phase of CsNiCl3 which undergoes 3D ordering at T N=4.8 K. The observed susceptibility at low fields follows the predicted curve for the S=1 quantum chain with energy gap (Δ/k B˜10 K) down to near T N. A more definite evidence for the Haldane state is given by studying the effect of the nonmagnetic impurities. We have revealed a real existence of S=1/2 edge states characteristic of the Haldane state and further revealed a crossover from the quantum to classical regimes as a function of both temperature and field. The result is consistent with the model that at low temperatures (Tstate is well defined to form the Valence-Bond-Solid while at high temperatures (T>|J|/k B) and high fields (H>H G) the system is not in the Haldane state any more.

  4. A novel numerical flux for the 3D Euler equations with general equation of state

    NASA Astrophysics Data System (ADS)

    Toro, Eleuterio F.; Castro, Cristóbal E.; Lee, Bok Jik

    2015-12-01

    Here we extend the flux vector splitting approach recently proposed in E.F. Toro and M.E. Vázquez-Cendón (2012) [42]. The scheme was originally presented for the 1D Euler equations for ideal gases and its extension presented in this paper is threefold: (i) we solve the three-dimensional Euler equations on general meshes; (ii) we use a general equation of state; and (iii) we achieve high order of accuracy in both space and time through application of the semi-discrete ADER methodology on general meshes. The resulting methods are systematically assessed for accuracy, robustness and efficiency on a carefully selected suite of test problems. Formal high accuracy is assessed through convergence rates studies for schemes of up to 4th order of accuracy in both space and time on unstructured meshes.

  5. Suppression law of quantum states in a 3D photonic fast Fourier transform chip.

    PubMed

    Crespi, Andrea; Osellame, Roberto; Ramponi, Roberta; Bentivegna, Marco; Flamini, Fulvio; Spagnolo, Nicolò; Viggianiello, Niko; Innocenti, Luca; Mataloni, Paolo; Sciarrino, Fabio

    2016-02-04

    The identification of phenomena able to pinpoint quantum interference is attracting large interest. Indeed, a generalization of the Hong-Ou-Mandel effect valid for any number of photons and optical modes would represent an important leap ahead both from a fundamental perspective and for practical applications, such as certification of photonic quantum devices, whose computational speedup is expected to depend critically on multi-particle interference. Quantum distinctive features have been predicted for many particles injected into multimode interferometers implementing the Fourier transform over the optical modes. Here we develop a scalable approach for the implementation of the fast Fourier transform algorithm using three-dimensional photonic integrated interferometers, fabricated via femtosecond laser writing technique. We observe the suppression law for a large number of output states with four- and eight-mode optical circuits: the experimental results demonstrate genuine quantum interference between the injected photons, thus offering a powerful tool for diagnostic of photonic platforms.

  6. Suppression law of quantum states in a 3D photonic fast Fourier transform chip

    PubMed Central

    Crespi, Andrea; Osellame, Roberto; Ramponi, Roberta; Bentivegna, Marco; Flamini, Fulvio; Spagnolo, Nicolò; Viggianiello, Niko; Innocenti, Luca; Mataloni, Paolo; Sciarrino, Fabio

    2016-01-01

    The identification of phenomena able to pinpoint quantum interference is attracting large interest. Indeed, a generalization of the Hong–Ou–Mandel effect valid for any number of photons and optical modes would represent an important leap ahead both from a fundamental perspective and for practical applications, such as certification of photonic quantum devices, whose computational speedup is expected to depend critically on multi-particle interference. Quantum distinctive features have been predicted for many particles injected into multimode interferometers implementing the Fourier transform over the optical modes. Here we develop a scalable approach for the implementation of the fast Fourier transform algorithm using three-dimensional photonic integrated interferometers, fabricated via femtosecond laser writing technique. We observe the suppression law for a large number of output states with four- and eight-mode optical circuits: the experimental results demonstrate genuine quantum interference between the injected photons, thus offering a powerful tool for diagnostic of photonic platforms. PMID:26843135

  7. DFT-based studies on the Jahn-Teller effect in 3d hexacyanometalates with orbitally degenerate ground states.

    PubMed

    Atanasov, Mihial; Comba, Peter; Daul, Claude A; Hauser, Andreas

    2007-09-20

    The topology of the ground-state potential energy surface of M(CN)(6) with orbitally degenerate (2)T(2g) (M = Ti(III) (t(2g)(1)), Fe(III) and Mn(II) (both low-spin t(2g)(5))) and (3)T(1g) ground states (M = V(III) (t(2g)(2)), Mn(III) and Cr(II) (both low-spin t(2g)(4))) has been studied with linear and quadratic Jahn-Teller coupling models in the five-dimensional space of the epsilon(g) and tau(2g) octahedral vibrations (Tg[symbol: see text](epsilon(g)+tau(2g)) Jahn-Teller coupling problem (T(g) = (2)T(2g), (3)T(1g))). A procedure is proposed to give access to all vibronic coupling parameters from geometry optimization with density functional theory (DFT) and the energies of a restricted number of Slater determinants, derived from electron replacements within the t(2g)(1,5) or t(2g)(2,4) ground-state electronic configurations. The results show that coupling to the tau(2g) bending mode is dominant and leads to a stabilization of D(3d) structures (absolute minima on the ground-state potential energy surface) for all complexes considered, except for [Ti(CN)(6)](3-), where the minimum is of D(4h) symmetry. The Jahn-Teller stabilization energies for the D3d minima are found to increase in the order of increasing CN-M pi back-donation (Ti(III) < V(III) < Mn(III) < Fe(III) < Mn(II) < Cr(II)). With the angular overlap model and bonding parameters derived from angular distortions, which correspond to the stable D(3d) minima, the effect of configuration interaction and spin-orbit coupling on the ground-state potential energy surface is explored. This approach is used to correlate Jahn-Teller distortion parameters with structures from X-ray diffraction data. Jahn-Teller coupling to trigonal modes is also used to reinterpret the anisotropy of magnetic susceptibilities and g tensors of [Fe(CN)(6)](3-), and the (3)T(1g) ground-state splitting of [Mn(CN)(6)](3-), deduced from near-IR spectra. The implications of the pseudo Jahn-Teller coupling due to t(2g)-e(g) orbital mixing via

  8. Valence state change and defect centers induced by infrared femtosecond laser in Yb:YAG crystals

    SciTech Connect

    Wang, Xinshun Liu, Yang; Zhao, Panjuan; Guo, Zhongyi; Li, Yan; Qu, Shiliang

    2015-04-21

    The broad band upconversion luminescence in Yb{sup 3+}:YAG crystal has been observed in experiments under the irradiation of focused infrared femtosecond laser. The dependence of the fluorescence intensity on the pump power shows that the upconversion luminescence is due to simultaneous two-photon absorption process, which indicates that the broad emission bands at 365 and 463 nm could be assigned to the 5d → 4f transitions of Yb{sup 2+} ions and the one at 692 nm could be attributed to the electron-hole recombination process on (Yb{sup 2+}-F{sup +}) centers. The absorption spectra of the Yb:YAG crystal samples before and after femtosecond laser irradiation, and after further annealing reveal that permanent valence state change of Yb ions from Yb{sup 3+} to Yb{sup 2+} and (Yb{sup 2+}-F{sup +}) centers have been induced by infrared femtosecond laser irradiation in Yb{sup 3+}:YAG crystal.

  9. 3D interactive tractography-informed resting-state fMRI connectivity

    PubMed Central

    Chamberland, Maxime; Bernier, Michaël; Fortin, David; Whittingstall, Kevin; Descoteaux, Maxime

    2015-01-01

    In the past decade, the fusion between diffusion magnetic resonance imaging (dMRI) and functional magnetic resonance imaging (fMRI) has opened the way for exploring structure-function relationships in vivo. As it stands, the common approach usually consists of analysing fMRI and dMRI datasets separately or using one to inform the other, such as using fMRI activation sites to reconstruct dMRI streamlines that interconnect them. Moreover, given the large inter-individual variability of the healthy human brain, it is possible that valuable information is lost when a fixed set of dMRI/fMRI analysis parameters such as threshold values are assumed constant across subjects. By allowing one to modify such parameters while viewing the results in real-time, one can begin to fully explore the sensitivity of structure-function relations and how they differ across brain areas and individuals. This is especially important when interpreting how structure-function relationships are altered in patients with neurological disorders, such as the presence of a tumor. In this study, we present and validate a novel approach to achieve this: First, we present an interactive method to generate and visualize tractography-driven resting-state functional connectivity, which reduces the bias introduced by seed size, shape and position. Next, we demonstrate that structural and functional reconstruction parameters explain a significant portion of intra- and inter-subject variability. Finally, we demonstrate how our proposed approach can be used in a neurosurgical planning context. We believe this approach will promote the exploration of structure-function relationships in a subject-specific aspect and will open new opportunities for connectomics. PMID:26321901

  10. ``Avalanches'' in the ground state of the 3D Gaussian random field Ising model driven by an external field

    NASA Astrophysics Data System (ADS)

    Frontera, Carlos; Vives, Eduard

    2002-08-01

    We present a numerical study of the exact ground states of the 3D Gaussian random field Ising model (G-RFIM) with an applied external field B. We combine a max-flow min-cut algorithm with an optimal procedure for determining all the ground states when B is swept from -∞ to ∞. The magnetization of finite lattices ( L3) is studied as a function of the degree of disorder in the system σ (standard deviation of the Gaussian random fields). The magnetization evolves as a sequence of jumps or "avalanches" with a certain size s. The statistical distribution p( s) becomes a power law p( s)˜ s- τ for a certain degree of disorder σc( L). The extrapolation of the results to L→∞ renders σc≃2.4±0.1 and τ≃1.70±0.07.

  11. Experimental investigation of photoionization cross section for the 3d 2D excited states of lithium and sodium

    NASA Astrophysics Data System (ADS)

    Nadeem, Ali; Shah, Mehmood; Shahzada, Shaista; Ahmed, Mushtaq; Haq, Sami-ul-

    2013-09-01

    We report experimentally measured photoionization cross sections for the 3 d 2D excited states of lithium and sodium at first ionization threshold. The experiments were performed using two dye lasers simultaneously pumped by the second harmonic of a Nd:YAG laser. The vapor contentment and the detection system was a thermionic diode ion detector operating in a space charge limited mode. Photoionization cross sections of the excited states were deduced from the dependence of ion signal intensity on the ionizing laser energies as 19 ± 3 Mb and 21.5 ± 3.5 Mb for lithium and sodium respectively, which are in good agreement with the previously computed theoretical results.

  12. Simultaneous ionization-excitation of helium to the 3s, 3p, and 3d states of He+

    NASA Astrophysics Data System (ADS)

    Zatsarinny, Oleg; Bartschat, Klaus

    2015-05-01

    We extended our work on ionization of helium with simultaneous excitation to the n = 2 states to include the n = 3 manifold of the residual ion. This requires the inclusion of pseudo-states constructed on the 3s, 3p, and 3d ionic core. We used a parallelized version of the B-spline R-matrix (BSR) package to perform a calculation with 1,254 target states, resulting in up to 3,027 coupled channels and matrices of rank up to 200,000 to be diagonalized. The triple-differential cross section (TDCS) was extracted by the projection method. We obtain excellent agreement with experiment regarding the angular dependence of the TDCS for all kinematical situations available for comparison. Some discrepancies remain for the absolute magnitude. Results for the n = 2 states are stable and closely agree with previous predictions. Work supported by the United States National Science Foundation under grants No. PHY-1212450, PHY-1430245 and the XSEDE allocation PHY-090031.

  13. Correlated Electron State in Ce1-xYbxCoIn5 Stabilized by Cooperative Valence Fluctuations

    NASA Astrophysics Data System (ADS)

    Shu, Lei

    2012-02-01

    Heavy fermion superconductivity has continuously attracted broad scientific attention. One of the important issues in this study is the relationship between quantum criticality, non-Fermi-liquid behavior (NFL), and unconventional superconductivity. It is generally thought that critical fluctuations associated with a magnetic quantum critical point (QCP) can provide a mechanism for NFL behavior and unconventional superconductivity in a narrow dome around the QCP. However, the precise nature of the relationship between these phenomena remains to be understood, particularly since many compounds have been reported where the NFL behavior persists over an extended region of the phase diagram in the absence of any identifiable QCP. Recently, intermediate valence phenomena has been found in the heavy fermion superconductor system Ce1-xYbxCoIn5. X-ray diffraction, electrical resistivity, magnetic susceptibility, and specific heat measurements reveal that many of the characteristic features of the x = 0 correlated electron state are stable for 0 <= x <= 0.775, and that phase separation occurs for x > 0.775. The stability of the correlated electron state is apparently due to cooperative behavior of the Ce and Yb ions, involving their unstable valences. Low temperature NFL behavior is observed which varies with x, even though there is no readily identifiable quantum critical point. The NFL state is tuned by valence fluctuations. The strongly intermediate-valence state of Yb in Ce1-xYbxCoIn5 has recently been verified by angle-resolved photoemission spectroscopy, extended x-ray absorption fine structure, and x-ray absorption near-edge structure measurements.

  14. Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental–Theoretical Study

    PubMed Central

    2016-01-01

    We report valence and conduction band densities of states measured via ultraviolet and inverse photoemission spectroscopies on three metal halide perovskites, specifically methylammonium lead iodide and bromide and cesium lead bromide (MAPbI3, MAPbBr3, CsPbBr3), grown at two different institutions on different substrates. These are compared with theoretical densities of states (DOS) calculated via density functional theory. The qualitative agreement achieved between experiment and theory leads to the identification of valence and conduction band spectral features, and allows a precise determination of the position of the band edges, ionization energy and electron affinity of the materials. The comparison reveals an unusually low DOS at the valence band maximum (VBM) of these compounds, which confirms and generalizes previous predictions of strong band dispersion and low DOS at the MAPbI3 VBM. This low DOS calls for special attention when using electron spectroscopy to determine the frontier electronic states of lead halide perovskites. PMID:27364125

  15. Location and valence state of strontium cations on the framework of a carbon dioxide selective porous silicoaluminophosphate

    SciTech Connect

    Zhang, Li; Rivera-Ramos, Milton E.; Hernández-Maldonado, Arturo J.

    2014-05-28

    A Sr{sup 2+}-SAPO-34 material that displays superior CO2 adsorption selectivity and capacity was characterized via XPS and UV-vis spectroscopy to elucidate the valence state of strontium cations and framework silicon environment. Most importantly, the location of the strontium has been estimated from a Rietveld refinement analysis of synchrotron diffraction data. The XPS analysis indicated that the apparent valence state of the strontium is less than 2, an indication of its interaction with the large anionic framework. Furthermore, UV-vis tests pointed to changes in the silicon environment, plausibly related to this valence state or framework faulting. For the refinement, the analysis found that strontium occupied two unique sites: a site Sr1 slightly displaced from six-membered rings and a site Sr2 positioned at the top or bottom of the eight-membered rings. The latter position favors the interaction of the alkaline earth metal with CO{sub 2}, probably resulting in an enhanced electric field-quadrupole moment interaction.

  16. Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental-Theoretical Study.

    PubMed

    Endres, James; Egger, David A; Kulbak, Michael; Kerner, Ross A; Zhao, Lianfeng; Silver, Scott H; Hodes, Gary; Rand, Barry P; Cahen, David; Kronik, Leeor; Kahn, Antoine

    2016-07-21

    We report valence and conduction band densities of states measured via ultraviolet and inverse photoemission spectroscopies on three metal halide perovskites, specifically methylammonium lead iodide and bromide and cesium lead bromide (MAPbI3, MAPbBr3, CsPbBr3), grown at two different institutions on different substrates. These are compared with theoretical densities of states (DOS) calculated via density functional theory. The qualitative agreement achieved between experiment and theory leads to the identification of valence and conduction band spectral features, and allows a precise determination of the position of the band edges, ionization energy and electron affinity of the materials. The comparison reveals an unusually low DOS at the valence band maximum (VBM) of these compounds, which confirms and generalizes previous predictions of strong band dispersion and low DOS at the MAPbI3 VBM. This low DOS calls for special attention when using electron spectroscopy to determine the frontier electronic states of lead halide perovskites. PMID:27364125

  17. Direct determination of europium valence state by XANES in extraterrestrial merrillite: Implications for REE crystal chemistry and martian magmatism

    SciTech Connect

    Shearer, C.K.; Papike, J.J.; Burger, P.V.; Sutton, S.R.; McCubbin, F.M.; Newville, M.

    2012-03-15

    The relative proportion of divalent and trivalent Eu has proven to be a useful tool for estimating f{sub O{sub 2}} in various magmatic systems. However, in most cases, direct determination of the Eu valence state has not been made. In this study, direct determination of Eu valence by XANES and REE abundance in merrillite provide insights into the crystal chemistry of these phosphates and their ability to record conditions of magmatism. Merrillite strongly prefers Eu{sup 3+} to Eu{sup 2+}, with the average valence state of Eu ranging between 2.9 and 3 over approximately six orders of magnitude in f{sub O{sub 2}}. The dramatic shift in the REE patterns of merrillite in martian basaltic magmas, from highly LREE-depleted to LREE-enriched, parallels many other trace element and isotopic variations and reflects the sources for these magmas. The behavior of REE in the merrillite directly reflects the relationship between the eightfold-coordinated Ca1 site and adjacent sixfold Na and tetrahedral P sites that enables charge balancing through coupled substitutions.

  18. A 3D in vitro model to explore the inter-conversion between epithelial and mesenchymal states during EMT and its reversion

    PubMed Central

    Bidarra, S. J.; Oliveira, P.; Rocha, S.; Saraiva, D. P.; Oliveira, C.; Barrias, C. C.

    2016-01-01

    Epithelial-to-mesenchymal transitions (EMT) are strongly implicated in cancer dissemination. Intermediate states, arising from inter-conversion between epithelial (E) and mesenchymal (M) states, are characterized by phenotypic heterogeneity combining E and M features and increased plasticity. Hybrid EMT states are highly relevant in metastatic contexts, but have been largely neglected, partially due to the lack of physiologically-relevant 3D platforms to study them. Here we propose a new in vitro model, combining mammary E cells with a bioengineered 3D matrix, to explore phenotypic and functional properties of cells in transition between E and M states. Optimized alginate-based 3D matrices provided adequate 3D microenvironments, where normal epithelial morphogenesis was recapitulated, with formation of acini-like structures, similar to those found in native mammary tissue. TGFβ1-driven EMT in 3D could be successfully promoted, generating M-like cells. TGFβ1 removal resulted in phenotypic switching to an intermediate state (RE cells), a hybrid cell population expressing both E and M markers at gene/protein levels. RE cells exhibited increased proliferative/clonogenic activity, as compared to M cells, being able to form large colonies containing cells with front-back polarity, suggesting a more aggressive phenotype. Our 3D model provides a powerful tool to investigate the role of the microenvironment on metastable EMT stages. PMID:27255191

  19. Flexible, solid-state, ion-conducting membrane with 3D garnet nanofiber networks for lithium batteries.

    PubMed

    Fu, Kun Kelvin; Gong, Yunhui; Dai, Jiaqi; Gong, Amy; Han, Xiaogang; Yao, Yonggang; Wang, Chengwei; Wang, Yibo; Chen, Yanan; Yan, Chaoyi; Li, Yiju; Wachsman, Eric D; Hu, Liangbing

    2016-06-28

    Beyond state-of-the-art lithium-ion battery (LIB) technology with metallic lithium anodes to replace conventional ion intercalation anode materials is highly desirable because of lithium's highest specific capacity (3,860 mA/g) and lowest negative electrochemical potential (∼3.040 V vs. the standard hydrogen electrode). In this work, we report for the first time, to our knowledge, a 3D lithium-ion-conducting ceramic network based on garnet-type Li6.4La3Zr2Al0.2O12 (LLZO) lithium-ion conductor to provide continuous Li(+) transfer channels in a polyethylene oxide (PEO)-based composite. This composite structure further provides structural reinforcement to enhance the mechanical properties of the polymer matrix. The flexible solid-state electrolyte composite membrane exhibited an ionic conductivity of 2.5 × 10(-4) S/cm at room temperature. The membrane can effectively block dendrites in a symmetric Li | electrolyte | Li cell during repeated lithium stripping/plating at room temperature, with a current density of 0.2 mA/cm(2) for around 500 h and a current density of 0.5 mA/cm(2) for over 300 h. These results provide an all solid ion-conducting membrane that can be applied to flexible LIBs and other electrochemical energy storage systems, such as lithium-sulfur batteries. PMID:27307440

  20. Flexible, solid-state, ion-conducting membrane with 3D garnet nanofiber networks for lithium batteries

    NASA Astrophysics Data System (ADS)

    Kun, Kelvin; Gong, Yunhui; Dai, Jiaqi; Gong, Amy; Han, Xiaogang; Yao, Yonggang; Wang, Chengwei; Wang, Yibo; Chen, Yanan; Yan, Chaoyi; Li, Yiju; Wachsman, Eric D.; Hu, Liangbing

    2016-06-01

    Beyond state-of-the-art lithium-ion battery (LIB) technology with metallic lithium anodes to replace conventional ion intercalation anode materials is highly desirable because of lithium's highest specific capacity (3,860 mA/g) and lowest negative electrochemical potential (˜3.040 V vs. the standard hydrogen electrode). In this work, we report for the first time, to our knowledge, a 3D lithium-ion-conducting ceramic network based on garnet-type Li6.4La3Zr2Al0.2O12 (LLZO) lithium-ion conductor to provide continuous Li+ transfer channels in a polyethylene oxide (PEO)-based composite. This composite structure further provides structural reinforcement to enhance the mechanical properties of the polymer matrix. The flexible solid-state electrolyte composite membrane exhibited an ionic conductivity of 2.5 × 10-4 S/cm at room temperature. The membrane can effectively block dendrites in a symmetric Li | electrolyte | Li cell during repeated lithium stripping/plating at room temperature, with a current density of 0.2 mA/cm2 for around 500 h and a current density of 0.5 mA/cm2 for over 300 h. These results provide an all solid ion-conducting membrane that can be applied to flexible LIBs and other electrochemical energy storage systems, such as lithium-sulfur batteries.

  1. Flexible, solid-state, ion-conducting membrane with 3D garnet nanofiber networks for lithium batteries

    NASA Astrophysics Data System (ADS)

    Kun, Kelvin; Gong, Yunhui; Dai, Jiaqi; Gong, Amy; Han, Xiaogang; Yao, Yonggang; Wang, Chengwei; Wang, Yibo; Chen, Yanan; Yan, Chaoyi; Li, Yiju; Wachsman, Eric D.; Hu, Liangbing

    2016-06-01

    Beyond state-of-the-art lithium-ion battery (LIB) technology with metallic lithium anodes to replace conventional ion intercalation anode materials is highly desirable because of lithium's highest specific capacity (3,860 mA/g) and lowest negative electrochemical potential (˜3.040 V vs. the standard hydrogen electrode). In this work, we report for the first time, to our knowledge, a 3D lithium-ion–conducting ceramic network based on garnet-type Li6.4La3Zr2Al0.2O12 (LLZO) lithium-ion conductor to provide continuous Li+ transfer channels in a polyethylene oxide (PEO)-based composite. This composite structure further provides structural reinforcement to enhance the mechanical properties of the polymer matrix. The flexible solid-state electrolyte composite membrane exhibited an ionic conductivity of 2.5 × 10‑4 S/cm at room temperature. The membrane can effectively block dendrites in a symmetric Li | electrolyte | Li cell during repeated lithium stripping/plating at room temperature, with a current density of 0.2 mA/cm2 for around 500 h and a current density of 0.5 mA/cm2 for over 300 h. These results provide an all solid ion-conducting membrane that can be applied to flexible LIBs and other electrochemical energy storage systems, such as lithium–sulfur batteries.

  2. Flexible, solid-state, ion-conducting membrane with 3D garnet nanofiber networks for lithium batteries.

    PubMed

    Fu, Kun Kelvin; Gong, Yunhui; Dai, Jiaqi; Gong, Amy; Han, Xiaogang; Yao, Yonggang; Wang, Chengwei; Wang, Yibo; Chen, Yanan; Yan, Chaoyi; Li, Yiju; Wachsman, Eric D; Hu, Liangbing

    2016-06-28

    Beyond state-of-the-art lithium-ion battery (LIB) technology with metallic lithium anodes to replace conventional ion intercalation anode materials is highly desirable because of lithium's highest specific capacity (3,860 mA/g) and lowest negative electrochemical potential (∼3.040 V vs. the standard hydrogen electrode). In this work, we report for the first time, to our knowledge, a 3D lithium-ion-conducting ceramic network based on garnet-type Li6.4La3Zr2Al0.2O12 (LLZO) lithium-ion conductor to provide continuous Li(+) transfer channels in a polyethylene oxide (PEO)-based composite. This composite structure further provides structural reinforcement to enhance the mechanical properties of the polymer matrix. The flexible solid-state electrolyte composite membrane exhibited an ionic conductivity of 2.5 × 10(-4) S/cm at room temperature. The membrane can effectively block dendrites in a symmetric Li | electrolyte | Li cell during repeated lithium stripping/plating at room temperature, with a current density of 0.2 mA/cm(2) for around 500 h and a current density of 0.5 mA/cm(2) for over 300 h. These results provide an all solid ion-conducting membrane that can be applied to flexible LIBs and other electrochemical energy storage systems, such as lithium-sulfur batteries.

  3. 3D Band Diagram and Photoexcitation of 2D–3D Semiconductor Heterojunctions

    DOE PAGES

    Li, Bo; Shi, Gang; Lei, Sidong; He, Yongmin; Gao, Weilu; Gong, Yongji; Ye, Gonglan; Zhou, Wu; Keyshar, Kunttal; Hao, Ji; et al

    2015-08-17

    The emergence of a rich variety of two-dimensional (2D) layered semiconductor materials has enabled the creation of atomically thin heterojunction devices. Junctions between atomically thin 2D layers and 3D bulk semiconductors can lead to junctions that are fundamentally electronically different from the covalently bonded conventional semiconductor junctions. In this paper, we propose a new 3D band diagram for the heterojunction formed between n-type monolayer MoS2 and p-type Si, in which the conduction and valence band-edges of the MoS2 monolayer are drawn for both stacked and in-plane directions. This new band diagram helps visualize the flow of charge carriers inside themore » device in a 3D manner. Our detailed wavelength-dependent photocurrent measurements fully support the diagrams and unambiguously show that the band alignment is type I for this 2D-3D heterojunction. Photogenerated electron–hole pairs in the atomically thin monolayer are separated and driven by an external bias and control the “on/off” states of the junction photodetector device. Finally, two photoresponse regimes with fast and slow relaxation are also revealed in time-resolved photocurrent measurements, suggesting the important role played by charge trap states.« less

  4. 3D Band Diagram and Photoexcitation of 2D–3D Semiconductor Heterojunctions

    SciTech Connect

    Li, Bo; Shi, Gang; Lei, Sidong; He, Yongmin; Gao, Weilu; Gong, Yongji; Ye, Gonglan; Zhou, Wu; Keyshar, Kunttal; Hao, Ji; Dong, Pei; Ge, Liehui; Lou, Jun; Kono, Junichiro; Vajtai, Robert; Ajayan, Pulickel M.

    2015-08-17

    The emergence of a rich variety of two-dimensional (2D) layered semiconductor materials has enabled the creation of atomically thin heterojunction devices. Junctions between atomically thin 2D layers and 3D bulk semiconductors can lead to junctions that are fundamentally electronically different from the covalently bonded conventional semiconductor junctions. In this paper, we propose a new 3D band diagram for the heterojunction formed between n-type monolayer MoS2 and p-type Si, in which the conduction and valence band-edges of the MoS2 monolayer are drawn for both stacked and in-plane directions. This new band diagram helps visualize the flow of charge carriers inside the device in a 3D manner. Our detailed wavelength-dependent photocurrent measurements fully support the diagrams and unambiguously show that the band alignment is type I for this 2D-3D heterojunction. Photogenerated electron–hole pairs in the atomically thin monolayer are separated and driven by an external bias and control the “on/off” states of the junction photodetector device. Finally, two photoresponse regimes with fast and slow relaxation are also revealed in time-resolved photocurrent measurements, suggesting the important role played by charge trap states.

  5. Coexistence of bound and virtual-bound states in shallow-core to valence x-ray spectroscopies

    NASA Astrophysics Data System (ADS)

    Sen Gupta, Subhra; Bradley, J. A.; Haverkort, M. W.; Seidler, G. T.; Tanaka, A.; Sawatzky, G. A.

    2011-08-01

    With the example of the non-resonant inelastic x-ray scattering (NIXS) at the O45 edges (5d→5f) of the actinides, we develop the theory for shallow-core to valence excitations, where the multiplet spread is larger than the core-hole attraction, such as if the core and valence orbitals have the same principal quantum number. This involves very strong final state configuration interaction (CI), which manifests itself as huge reductions in the Slater-Condon integrals, needed to explain the spectral shapes within a simple renormalized atomic multiplet theory. But more importantly, this results in a cross-over from bound (excitonic) to virtual-bound excited states with increasing energy, within the same core-valance multiplet structure, and in large differences between the dipole and high-order multipole transitions, as observed in NIXS. While the bound states (often higher multipole allowed) can still be modeled using local cluster-like models, the virtual-bound resonances (often dipole-allowed) cannot be interpreted within such local approaches. This is in stark contrast to the more familiar core-valence transitions between different principal quantum number shells, where all the final excited states almost invariably form bound core-hole excitons and can be modeled using local approaches. The possibility of observing giant multipole resonances for systems with high angular momentum ground states is also predicted. The theory is important to obtain ground state information from core-level x-ray spectroscopies of strongly correlated transition metal, rare-earth, and actinide systems.

  6. Radiochromic 3D Detectors

    NASA Astrophysics Data System (ADS)

    Oldham, Mark

    2015-01-01

    Radiochromic materials exhibit a colour change when exposed to ionising radiation. Radiochromic film has been used for clinical dosimetry for many years and increasingly so recently, as films of higher sensitivities have become available. The two principle advantages of radiochromic dosimetry include greater tissue equivalence (radiologically) and the lack of requirement for development of the colour change. In a radiochromic material, the colour change arises direct from ionising interactions affecting dye molecules, without requiring any latent chemical, optical or thermal development, with important implications for increased accuracy and convenience. It is only relatively recently however, that 3D radiochromic dosimetry has become possible. In this article we review recent developments and the current state-of-the-art of 3D radiochromic dosimetry, and the potential for a more comprehensive solution for the verification of complex radiation therapy treatments, and 3D dose measurement in general.

  7. Deduction of the chemical state and the electronic structure of Nd{sub 2}Fe{sub 14}B compound from X-ray photoelectron spectroscopy core-level and valence-band spectra

    SciTech Connect

    Wang, Jing; Liang, Le; Zhang, Lanting E-mail: lmsun@sjtu.edu.cn; Sun, Limin E-mail: lmsun@sjtu.edu.cn; Hirano, Shinichi

    2014-10-28

    Characterization of chemical state and electronic structure of the technologically important Nd{sub 2}Fe{sub 14}B compound is attractive for understanding the physical nature of its excellent magnetic properties. X-ray photoelectron spectroscopy (XPS) study of such rare-earth compound is important and also challenging due to the easy oxidation of surface and small photoelectron cross-sections of rare-earth 4f electrons and B 2p electrons, etc. Here, we reported an investigation based on XPS spectra of Nd{sub 2}Fe{sub 14}B compound as a function of Ar ion sputtering time. The chemical state of Fe and that of B in Nd{sub 2}Fe{sub 14}B compound can be clearly determined to be 0 and −3, respectively. The Nd in Nd{sub 2}Fe{sub 14}B compound is found to have the chemical state of close to +3 instead of +3 as compared with the Nd in Nd{sub 2}O{sub 3}. In addition, by comparing the valence-band spectrum of Nd{sub 2}Fe{sub 14}B compound to that of the pure Fe, the contributions from Nd, Fe, and B to the valence-band structure of Nd{sub 2}Fe{sub 14}B compound is made more clear. The B 2p states and B 2s states are identified to be at ∼11.2 eV and ∼24.6 eV, respectively, which is reported for the first time. The contribution from Nd 4f states can be identified both in XPS core-level spectrum and XPS valence-band spectrum. Although Nd 4f states partially hybridize with Fe 3d states, Nd 4f states are mainly localized in Nd{sub 2}Fe{sub 14}B compound.

  8. Intermediate-spin state of a 3d ion in the octahedral environment and generalization of the Tanabe-Sugano diagrams.

    PubMed

    Lamonova, Karina V; Zhitlukhina, Elena S; Babkin, Roman Yu; Orel, Sergei M; Ovchinnikov, Sergei G; Pashkevich, Yurii G

    2011-11-24

    Electronic spectra of 3d(n) transition ions in an octahedral ligand surrounding have been studied using the modified crystal field approach (MCFA), which includes a relativistic spin-orbital interaction. A new variable parameter, the effective nuclear charge Z(eff) of a metal ion that allows accounting implicitly the covalence degree of a metal-ligand bond, has been introduced. Energy diagrams similar to the Tanabe-Sugano ones have been calculated. To study the spin state evolution of the metal ion in an arbitrary distorted octahedral complex, a spin state diagram approach has been proposed. The intermediate-spin (IS) state problem for 3d(4), 3d(5), and 3d(6) metal ions has been considered and conditions for the IS state realization have been formulated. The regions of the mixed high-, intermediate-, and low-spin states have been found. The possibility of coexistence of the different spin states of 3d ions in the octahedral complexes has been considered using crystallography data for the YBaCo(2)O(5.5) layered cobaltite.

  9. Theory of the zero-field splitting of 6S(3d5)-state ions in cubic crystals

    NASA Astrophysics Data System (ADS)

    Wan-Lun, Yu; Tao, Tan

    1994-02-01

    A study is made of the zero-field splitting (ZFS) of 6S(3d5) ions in cubic crystals, based on an extended crystal-field (CF) model which assumes two constants ζte and ζtt in the description of the spin-orbit (SO) interaction. In addition to the recognized origin for the ZFS, namely, the combined effect of the CF and the SO couplings, a second source is found to arise from the SO interaction alone through a difference between ζte and ζtt caused by covalency. To understand this second effect, we have investigated the SO coupling processes which contribute to the ZFS, using the Macfarlane-Zdansky perturbation procedure. Processes in which the couplings are all between states of different configurations tm2e5-m are found to make a positive contribution proportional to ζ4te. Other processes contribute negatively through a term in ζ2teζ2tt. The ZFS is thus determined by the relative magnitudes of these two parts, and a small difference between ζte and ζtt will cause a great change in its value. Application of this new theory is successfully made to Mn2+ ions in tetrahedral II-VI compounds and in fluoroperovskites.

  10. Predicting the natural state of fractured carbonate reservoirs: An Andector Field, West Texas test of a 3-D RTM simulator

    SciTech Connect

    Tuncay, K.; Romer, S.; Ortoleva, P.; Hoak, T.; Sundberg, K.

    1998-12-31

    The power of the reaction, transport, mechanical (RTM) modeling approach is that it directly uses the laws of geochemistry and geophysics to extrapolate fracture and other characteristics from the borehole or surface to the reservoir interior. The objectives of this facet of the project were to refine and test the viability of the basin/reservoir forward modeling approach to address fractured reservoir in E and P problems. The study attempts to resolve the following issues: role of fracturing and timing on present day location and characteristics; clarifying the roles and interplay of flexure dynamics, changing rock rheological properties, fluid pressuring and tectonic/thermal histories on present day reservoir location and characteristics; and test the integrated RTM modeling/geological data approach on a carbonate reservoir. Sedimentary, thermal and tectonic data from Andector Field, West Texas, were used as input to the RTM basin/reservoir simulator to predict its preproduction state. The results were compared with data from producing reservoirs to test the RTM modeling approach. The effects of production on the state of the field are discussed in a companion report. The authors draw the following conclusions: RTM modeling is an important new tool in fractured reservoir E and P analysis; the strong coupling of RTM processes and the geometric and tensorial complexity of fluid flow and stresses require the type of fully coupled, 3-D RTM model for fracture analysis as pioneered in this project; flexure analysis cannot predict key aspects of fractured reservoir location and characteristics; fracture history over the lifetime of a basin is required to understand the timing of petroleum expulsion and migration and the retention properties of putative reservoirs.

  11. Electronic Spin and Valence States of Iron in the Al-rich NAL and CF Phases in the Subducted Slabs

    NASA Astrophysics Data System (ADS)

    Wu, Y.; Wu, X.; Lin, J. F.; Yoshino, T.; McCammon, C. A.; Xiao, Y.; Prakapenka, V.

    2014-12-01

    The New hexagonal aluminous (NAL) phase and orthorhombic calcium-ferrite (CF) type phase are believed to be the main hosts of aluminum (with ~ 20 wt% proportion) in the MORB composition in the Earth's lower mantle. It has been proposed that the NAL and CF phases contains approximately 12 mol% Fe. Most of previous studies on the NAL and CF phases have focused on their crystal structural stability and transitions1,2, while, their spin and valence states of Fe as well as the Fe effects on the behavior of Al-rich phases remain unclear. The spin transition of Fe-bearing phase in the lower mantle has significant effects on density, compressibility, elasticity and sound velocity of the host mineral, and that is important to understand the geophysics and geodynamics of the Earth's mantle3. Here we have investigated the iron spin and valence states of the NAL and CF phases up to 85 GPa via high-pressure nuclear forward scattering and X-ray diffraction measurements. Our results show that both Fe2+ and Fe3+ valence states exist in the NAL phase structure, and that Fe3+ in the octhahedral site undergoes a high-spin to low-spin transition at approximately 30 GPa. X-ray diffraction results further reveal the effects of the spin and valence states on the equation of state parameters of the NAL phase. These results are applied to understand how the spin transition affects the behavior of the NAL and CF phases in the subducted slabs in the Earth's lower mantle. And the spin transition of Al-rich phases may play a significant role on the subduction behavior of the slabs in the Earth's lower mantle. References[1] Perrillat, J.-P.; Ricolleau, A.; Daniel, I. Physics of the Earth and Planetary Interiors 2006, 157, 139. [2] Ricolleau, A.; Perrillat, J.-P.; Fiquet, G. Journal of Geophysical Research 2010, 115. [3] Lin, J.-F.; Speziale, S.; Mao, Z. Reviews of Geophysics 2013, 51, 244.

  12. Valence state, hybridization and electronic band structure in the charge ordered AlV2O4.

    PubMed

    Kalavathi, S; Amirthapandian, S; Chandra, Sharat; Sahu, P Ch; Sahu, H K

    2014-01-01

    The valence state, hybridization and electronic band structure of charge ordered AlV2O4 are investigated by measuring the electron energy loss spectra (EELS) and performing band structure calculations using the WIEN2k code. White line ratio and O K edges of V2O5, VO2, V2O3 and AlV2O4, obtained using electron energy loss spectroscopy, are analysed specifically to probe systematically the VO6 octahedra in all of them. The systematic decrease of the L2 intensity and the O K edge intensity from V(5+) in V2O5 to AlV2O4 indicates a progressive increase in the occupancy of the hybridized states, which is corroborated by the absence of a transition from O 1s to hybridized 2t(2g). Band structure calculations on the parent charge frustrated cubic phase and the charge ordered rhombohedral phase clearly document a band gap in the charge ordered state. From the structural information obtained after convergence and the spectroscopic information from EELS, it appears that partial orbital occupancy may lead to a deviation from an integral valence state on all the vanadium in this exotic charge ordered spinel system.

  13. Valence state, hybridization and electronic band structure in the charge ordered AlV2O4.

    PubMed

    Kalavathi, S; Amirthapandian, S; Chandra, Sharat; Sahu, P Ch; Sahu, H K

    2014-01-01

    The valence state, hybridization and electronic band structure of charge ordered AlV2O4 are investigated by measuring the electron energy loss spectra (EELS) and performing band structure calculations using the WIEN2k code. White line ratio and O K edges of V2O5, VO2, V2O3 and AlV2O4, obtained using electron energy loss spectroscopy, are analysed specifically to probe systematically the VO6 octahedra in all of them. The systematic decrease of the L2 intensity and the O K edge intensity from V(5+) in V2O5 to AlV2O4 indicates a progressive increase in the occupancy of the hybridized states, which is corroborated by the absence of a transition from O 1s to hybridized 2t(2g). Band structure calculations on the parent charge frustrated cubic phase and the charge ordered rhombohedral phase clearly document a band gap in the charge ordered state. From the structural information obtained after convergence and the spectroscopic information from EELS, it appears that partial orbital occupancy may lead to a deviation from an integral valence state on all the vanadium in this exotic charge ordered spinel system. PMID:24285259

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

    PubMed

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

    2014-09-01

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

  15. Ab initio potential energy curves of the valence, Rydberg, and ion-pair states of iodine monochloride, ICl

    SciTech Connect

    Kalemos, Apostolos; Prosmiti, Rita

    2014-09-14

    We present for the first time a coherent ab initio study of 39 states of valence, Rydberg, and ion-pair character of the diatomic interhalogen ICl species through large scale multireference variational methods including spin-orbit effects coupled with quantitative basis sets. Various avoided crossings are responsible for a non-adiabatic behaviour creating a wonderful vista for its theoretical description. Our molecular constants are compared with all available experimental data with the aim to assist experimentalists especially in the high energy regime of up to ∼95 000 cm{sup −1}.

  16. Microscopic Examinations of Co Valences and Spin States in Electron-Doped LaCoO3

    NASA Astrophysics Data System (ADS)

    Tomiyasu, Keisuke; Koyama, Syun-Ichi; Watahiki, Masanori; Sato, Mika; Nishihara, Kazuki; Takahashi, Yuki; Onodera, Mitsugi; Iwasa, Kazuaki; Nojima, Tsutomu; Nojiri, Hiroyuki; Okamoto, Jun; Huang, Di-Jing; Yamasaki, Yuuichi; Nakao, Hironori; Murakami, Youichi

    2016-09-01

    We studied the Co valences and spin states in electron-doped LaCo1-yTeyO3 by measuring X-ray absorption spectra and electron spin resonance. The low-temperature insulating state involves the low-spin Co3+ state (S = 0) and the high-spin Co2+ state, where the latter is described by g = 3.8 and jeff = 1/2. The results, in concurrence with the electron-hole asymmetry confirmed in the electrical resistivity, coincide with the spin-blockade phenomenon in this system. Furthermore, we discuss the g factor in terms of the strong covalent-bonding nature and consider multiple origins of this phenomenon.

  17. Relationship Between Iron Valence States of Serpentine in CM Chondrites and Their Aqueous Alteration Degrees

    NASA Technical Reports Server (NTRS)

    Mikouchi, T.; Zolensky, M.; Satake, W.; Le, L.

    2012-01-01

    The 0.6-0.7 micron absorption band observed for C-type asteroids is caused by the presence of Fe(3+) in phyllosilicates . Because Fe-bearing phyllosilicates, especially serpentine, are the most dominant product of aqueous alteration in the most abundant carbonaceous chondrites, CM chondrites, it is important to understand the crystal chemistry of serpentine in CM chondrites to better understand spectral features of C-type asteroids. CM chondrites show variable degrees of aqueous alteration, which should be related to iron valences in serpentine. It is predicted that the Fe(3+)/Sum of (Fe) ratios of serpentine in CM chondrites decrease as alteration proceeds by Si and Fe(3+) substitutions from end-member cronstedtite to serpentine, which should be apparent in the absorption intensity of the 0.6-0.7 micron band from C-type asteroids. In fact, the JAXA Hayabusa 2 target (C-type asteroid: 1993 JU3) exhibits heterogeneous spectral features (0.7 micron absorption band disappears by rotation). From these points of view, we have analyzed iron valences of matrix serpentine in several CM chondrites which span the entire observed range of aqueous alteration using Synchrotron Radiation X-ray Absorption Near-Edge Structure (SR-XANES). In this abstract we discuss the relationship between obtained Fe(3+)/Sum of (Fe) ratios and alteration degrees by adding new data to our previous studies

  18. The electronic properties of mixed valence hydrated europium chloride thin film.

    PubMed

    Silly, M G; Charra, F; Lux, F; Lemercier, G; Sirotti, F

    2015-07-28

    We investigate the electronic properties of a model mixed-valence hydrated chloride europium salt by means of high resolution photoemission spectroscopy (HRPES) and resonant photoemission spectroscopy (RESPES) at the Eu 3d → 4f and 4d → 4f transitions. From the HRPES spectra, we have determined that the two europium oxidation states are homogeneously distributed in the bulk and that the hydrated salt film is exempt from surface mixed valence transition. From the RESPES spectra, the well separated resonant contributions characteristic of divalent and trivalent europium species (4f(6) and 4f(7) final states, respectively) are accurately extracted and quantitatively determined from the resonant features measured at the two edges. The partial absorption yield spectra, obtained by integrating the photoemission intensity in the valence-band region, can be well reproduced by atomic multiplet calculation at the M(4,5) (3d-4f) absorption edge and by an asymmetric Fano-like shape profile at the N(4,5) (4d-4f) absorption edge. The ratio of Eu(2+) and Eu(3+) species measured at the two absorption edges matches with the composition of the mixed valence europium salt as determined chemically. We have demonstrated that the observed spectroscopic features of the mixed valence salt are attributed to the mixed-valence ground state rather than surface valence transition. HRPES and RESPES spectra provide reference spectra for the study of europium salts and their derivatives. PMID:26105214

  19. The electronic properties of mixed valence hydrated europium chloride thin film.

    PubMed

    Silly, M G; Charra, F; Lux, F; Lemercier, G; Sirotti, F

    2015-07-28

    We investigate the electronic properties of a model mixed-valence hydrated chloride europium salt by means of high resolution photoemission spectroscopy (HRPES) and resonant photoemission spectroscopy (RESPES) at the Eu 3d → 4f and 4d → 4f transitions. From the HRPES spectra, we have determined that the two europium oxidation states are homogeneously distributed in the bulk and that the hydrated salt film is exempt from surface mixed valence transition. From the RESPES spectra, the well separated resonant contributions characteristic of divalent and trivalent europium species (4f(6) and 4f(7) final states, respectively) are accurately extracted and quantitatively determined from the resonant features measured at the two edges. The partial absorption yield spectra, obtained by integrating the photoemission intensity in the valence-band region, can be well reproduced by atomic multiplet calculation at the M(4,5) (3d-4f) absorption edge and by an asymmetric Fano-like shape profile at the N(4,5) (4d-4f) absorption edge. The ratio of Eu(2+) and Eu(3+) species measured at the two absorption edges matches with the composition of the mixed valence europium salt as determined chemically. We have demonstrated that the observed spectroscopic features of the mixed valence salt are attributed to the mixed-valence ground state rather than surface valence transition. HRPES and RESPES spectra provide reference spectra for the study of europium salts and their derivatives.

  20. Inductor and TSV Design of 20-V Boost Converter for Low Power 3D Solid State Drive with NAND Flash Memories

    NASA Astrophysics Data System (ADS)

    Yasufuku, Tadashi; Ishida, Koichi; Miyamoto, Shinji; Nakai, Hiroto; Takamiya, Makoto; Sakurai, Takayasu; Takeuchi, Ken

    Two essential technologies for a 3D Solid State Drive (3D-SSD) with a boost converter are presented in this paper. The first topic is the spiral inductor design which determines the performance of the boost converter, and the second is the effect of TSV's on the boost converter. These techniques are very important in achieving a 3D-SSD with a boost converter. In the design of the inductor, the on-board inductor from 250nH to 320nH is the best design feature that meets all requirements, including high output voltage above 20V, fast rise time, low energy consumption, and area smaller than 25mm2. The use of a boost converter with the proposed inductor leads to a reduction of the energy consumption during the write operation of the proposed 1.8-V 3D-SSD by 68% compared with the conventional 3.3-V 3D-SSD with the charge pump. The feasibility of 3D-SSD's with Through Silicon Vias (TSV's) connections is also discussed. In order to maintain the advantages of the boost converter over the charge pump, the reduction of the parasitic resistance of TSV's is very important.

  1. 3D Biomaterial Microarrays for Regenerative Medicine: Current State-of-the-Art, Emerging Directions and Future Trends.

    PubMed

    Gaharwar, Akhilesh K; Arpanaei, Ayyoob; Andresen, Thomas L; Dolatshahi-Pirouz, Alireza

    2016-01-27

    Three dimensional (3D) biomaterial microarrays hold enormous promise for regenerative medicine because of their ability to accelerate the design and fabrication of biomimetic materials. Such tissue-like biomaterials can provide an appropriate microenvironment for stimulating and controlling stem cell differentiation into tissue-specific lineages. The use of 3D biomaterial microarrays can, if optimized correctly, result in a more than 1000-fold reduction in biomaterials and cells consumption when engineering optimal materials combinations, which makes these miniaturized systems very attractive for tissue engineering and drug screening applications.

  2. Ground and excited states of doubly open-shell nuclei from ab initio valence-space Hamiltonians

    NASA Astrophysics Data System (ADS)

    Stroberg, S. R.; Hergert, H.; Holt, J. D.; Bogner, S. K.; Schwenk, A.

    2016-05-01

    We present ab initio predictions for ground and excited states of doubly open-shell fluorine and neon isotopes based on chiral two- and three-nucleon interactions. We use the in-medium similarity renormalization group to derive mass-dependent s d valence-space Hamiltonians. The experimental ground-state energies are reproduced through neutron number N =14 , beyond which a new targeted normal-ordering procedure improves agreement with data and large-space multireference calculations. For spectroscopy, we focus on neutron-rich F-2623 and Ne-2624 isotopes near N =14 ,16 magic numbers. In all cases we find agreement with experiment and established phenomenology. Moreover, yrast states are well described in 20Ne and 24Mg, providing a path toward an ab initio description of deformation in the medium-mass region.

  3. Breath-held MR cholangiopancreatography (MRCP) using a 3D Dixon fat-water separated balanced steady state free precession sequence.

    PubMed

    Glockner, James F; Saranathan, Manojkumar; Bayram, Ersin; Lee, Christine U

    2013-10-01

    A novel 3D breath-held Dixon fat-water separated balanced steady state free precession (b-SSFP) sequence for MR cholangiopancreatography (MRCP) is described and its potential clinical utility assessed in a series of patients. The main motivation is to develop a robust breath-held alternative to the respiratory gated 3D Fast Spin Echo (FSE) sequence, the current clinical sequence of choice for MRCP. Respiratory gated acquisitions are susceptible to motion artifacts and blurring in patients with significant diaphragmatic drift, erratic respiratory rhythms or sleep apnea. A two point Dixon fat-water separation scheme was developed which eliminates signal loss arising from B0 inhomogeneity effects and minimizes artifacts from perturbation of the b-SSFP steady state. Preliminary results from qualitative analysis of 49 patients demonstrate robust performance of the 3D Dixon b-SSFP sequence with diagnostic image quality acquired in a 20-24s breath-hold.

  4. Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods.

    PubMed

    Limão-Vieira, P; Duflot, D; Ferreira da Silva, F; Lange, E; Jones, N C; Hoffmann, S V; Śmiałek, M A; Jones, D B; Brunger, M J

    2016-07-21

    We present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3-10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to the 3sσ/σ(∗)(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth's atmosphere (0-50 km). PMID:27448882

  5. Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

    NASA Astrophysics Data System (ADS)

    Limão-Vieira, P.; Duflot, D.; Ferreira da Silva, F.; Lange, E.; Jones, N. C.; Hoffmann, S. V.; Śmiałek, M. A.; Jones, D. B.; Brunger, M. J.

    2016-07-01

    We present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3-10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to the 3sσ/σ∗(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth's atmosphere (0-50 km).

  6. Valence state partitioning of V between pyroxene-melt: Effects of pyroxene and melt composition, and direct determination of V valence states by XANES. Application to Martian basalt QUE 94201 composition

    SciTech Connect

    Karner, J.M.; Papike, J.J.; Sutton, S.R.; Shearer, C.K.; Burger, P.; McKay, G.; Le, L.

    2009-01-13

    Experiments on a Martian basalt composition show that D{sub V} augite/melt is greater than D{sub V} pigeonite/melt in samples equilibrated under the same fO{sub 2} conditions. This increase is due to the increased availability of elements for coupled substitution with the V{sup 3+} or V{sup 4+} ions, namely Al and Na. for this bulk composition, both Al and Na are higher in concentration in augite compared with pigeonite; therefore more V can enter augite than pigeonite. Direct valence state determination by XANES shows that the V{sup 3+} and V{sup 4+} are the main V species in the melt at fO{sub 2} conditions of IW-1 to IW+3.5, whereas pyroxene grains at IW-1, IW, and IW+1 contain mostly V{sup 3+}. This confirms the idea that V{sup 3+} is more compatible in pyroxene than V{sup 4+}. The Xanes data also indicates that a small percentage of V{sup 2+} may exist in melt and pyroxene at IW-1. The similar valence of V in glass and pyroxene at IW-1 suggests that V{sup 2+} and V{sup 3+} may have similar compatibilities in pyroxene.

  7. Bound state solution of Dirac equation for 3D harmonics oscillator plus trigonometric scarf noncentral potential using SUSY QM approach

    SciTech Connect

    Cari, C. Suparmi, A.

    2014-09-30

    Dirac equation of 3D harmonics oscillator plus trigonometric Scarf non-central potential for spin symmetric case is solved using supersymmetric quantum mechanics approach. The Dirac equation for exact spin symmetry reduces to Schrodinger like equation. The relativistic energy and wave function for spin symmetric case are simply obtained using SUSY quantum mechanics method and idea of shape invariance.

  8. Synchrotron x-ray spectroscopy studies of valence and magnetic state in europium metal to extreme pressures

    SciTech Connect

    Bi, W.; Souza-Neto, N.M.; Haskel, D.; Fabbris, G.; Alp, E.E.; Zhao, J.; Hennig, R.G.; Abd-Elmeguid, M.M.; Meng, Y.; McCallum, Ralph W.; Dennis, Kevin; Schilling, J.S.

    2012-05-22

    In order to probe the changes in the valence state and magnetic properties of Eu metal under extreme pressure, x-ray absorption near-edge spectroscopy, x-ray magnetic circular dichroism, and synchrotron Mössbauer spectroscopy experiments were carried out. The Mössbauer isomer shift exhibits anomalous pressure dependence, passing through a maximum near 20 GPa. Density functional theory has been applied to give insight into the pressure-induced changes in both Eu's electronic structure and Mössbauer isomer shift. Contrary to previous reports, Eu is found to remain nearly divalent to the highest pressures reached (87 GPa) with magnetic order persisting to at least 50 GPa. These results should lead to a better understanding of the nature of the superconducting state found above 75 GPa and of the sequence of structural phase transitions observed to 92 GPa.

  9. 3D bioprinting of skin: a state-of-the-art review on modelling, materials, and processes.

    PubMed

    Vijayavenkataraman, S; Lu, W F; Fuh, J Y H

    2016-01-01

    The skin is the largest organ of the body, having a complex multi-layered structure and guards the underlying muscles, bones, ligaments, and internal organs. It serves as the first line of defence to any external stimuli, hence it is the most vulnerable to injury and warrants the need for rapid and reliable regeneration methods. Tissue engineered skin substitutes help overcome the limitations of traditional skin treatment methods, in terms of technology, time, and cost. While there is commendable progress in the treating of superficial wounds and injuries with skin substitutes, treatment of full-thickness injuries, especially with third or fourth degree burns, still looks murkier. Engineering multi-layer skin architecture, conforming to the native skin structure is a tougher goal to achieve with the current tissue engineering methods, if not impossible, restoring all the functions of the native skin. The testing of drugs and cosmetics is another area, where engineered skins are very much needed, with bans being imposed on product testing on animals. Given this greater need, 3D bioprinting is a promising technology that can achieve rapid and reliable production of biomimetic cellular skin substitutes, satisfying both clinical and industrial needs. This paper reviews all aspects related to the 3D bioprinting of skin, right from imaging the injury site, 3D model creation, biomaterials that are used and their suitability, types of cells and their functions, actual bioprinting technologies, along with the challenges and future prospects. PMID:27606434

  10. Valence state partitioning of vanadium between pyroxene-melt: effects of pyroxene and melt composition and direct determination of V valence by XANES

    SciTech Connect

    Karner, J.M.; Papike, J.J.; Sutton, S.R.; Shearer, C.K.; Burger, P.; McKay, G.; Le, L.

    2008-04-29

    This paper continues the study of the partitioning of multivalent elements between pyroxene-melt in synthetic charges of martian basalt QUE 94201 composition. Here we concentrate on the partitioning of V between augite/melt and pigeonite/melt. Previous studies have used the partitioning of V between minerals and melt to estimate the fO2 condition and setting of terrestrial and extraterrestrial lavas. Although the V partitioning studies have been successful in estimating fO{sub 2}, they provide no direct determination of V valence in the minerals or the melt. That information is now obtainable through XANES spectroscopy, and here we report XANES data on the same pyroxene grains that we measured the partitioning data.

  11. Dissipative electron transfer dynamics in mixed valence dimers: Microscopic approach to the solid state problem

    NASA Astrophysics Data System (ADS)

    Palii, Andrew; Bosch-Serrano, Cristian; Clemente-Juan, Juan Modesto; Coronado, Eugenio; Tsukerblat, Boris

    2013-07-01

    We propose a microscopic analytical approach to the description of the low-temperature dissipative intracluster electron transfer dynamics in centrosymmetric one-electron mixed-valence (MV) dimers. The dissipative system (bath) is supposed to consist of the acoustic phonons of the crystal surrounding that are coupled to the delocalized electron(s) of a MV dimer. Although the concept of the bath is the spin-boson model is more generic, the present consideration is relevant, for example, to a MV bi-center impurity in an ionic crystal. The model allows us to develop an approximate microscopic approach within which the relaxation processes are explicitly taken into account without additional assumption regarding spectral function of the bath. It is assumed that initially the extra electron is localized on a certain center and then the time-dependent localization probability (averaged value of the electron dipole moment) is evaluated with the emphasis on the damping of the amplitude of the Rabi oscillations. The approach assumes the following conditions: (i) the vibrational spectrum of the crystal does not show the presence of local modes; (ii) the itinerant electron is weakly coupled to the long-waves acoustic phonons which is peculiar to fully delocalized Robin and Day class III MV systems; (iii) the Debye energy ℏωD exceeds the electronic resonance energy gap 2β (β is the electron transfer parameter). We have demonstrated that the dissipation in this case is super-ohmic with the low-frequency spectral function J(ω) ∝ ω5. The time dependences of the localization probabilities show nearly picosecond damped oscillations. The longitudinal relaxation time T1 has been shown to be two times shorter than the decoherence time T2 thus giving the upper bound for T2, T2 ≤ 2T1.

  12. A review of state-of-the-art stereology for better quantitative 3D morphology in cardiac research.

    PubMed

    Mühlfeld, Christian; Nyengaard, Jens Randel; Mayhew, Terry M

    2010-01-01

    The aim of stereological methods in biomedical research is to obtain quantitative information about three-dimensional (3D) features of tissues, cells, or organelles from two-dimensional physical or optical sections. With immunogold labeling, stereology can even be used for the quantitative analysis of the distribution of molecules within tissues and cells. Nowadays, a large number of design-based stereological methods offer an efficient quantitative approach to intriguing questions in cardiac research, such as "Is there a significant loss of cardiomyocytes during progression from ventricular hypertrophy to heart failure?" or "Does a specific treatment reduce the degree of fibrosis in the heart?" Nevertheless, the use of stereological methods in cardiac research is rare. The present review article demonstrates how some of the potential pitfalls in quantitative microscopy may be avoided. To this end, we outline the concepts of design-based stereology and illustrate their practical applications to a wide range of biological questions in cardiac research. We hope that the present article will stimulate researchers in cardiac research to incorporate design-based stereology into their study designs, thus promoting an unbiased quantitative 3D microscopy.

  13. Europeana and 3D

    NASA Astrophysics Data System (ADS)

    Pletinckx, D.

    2011-09-01

    The current 3D hype creates a lot of interest in 3D. People go to 3D movies, but are we ready to use 3D in our homes, in our offices, in our communication? Are we ready to deliver real 3D to a general public and use interactive 3D in a meaningful way to enjoy, learn, communicate? The CARARE project is realising this for the moment in the domain of monuments and archaeology, so that real 3D of archaeological sites and European monuments will be available to the general public by 2012. There are several aspects to this endeavour. First of all is the technical aspect of flawlessly delivering 3D content over all platforms and operating systems, without installing software. We have currently a working solution in PDF, but HTML5 will probably be the future. Secondly, there is still little knowledge on how to create 3D learning objects, 3D tourist information or 3D scholarly communication. We are still in a prototype phase when it comes to integrate 3D objects in physical or virtual museums. Nevertheless, Europeana has a tremendous potential as a multi-facetted virtual museum. Finally, 3D has a large potential to act as a hub of information, linking to related 2D imagery, texts, video, sound. We describe how to create such rich, explorable 3D objects that can be used intuitively by the generic Europeana user and what metadata is needed to support the semantic linking.

  14. Differential and integrated cross sections for excitation to the 3s, 3p, and 3d states of atomic hydrogen by electron impact below the n=4 threshold

    SciTech Connect

    Bartlett, Philip L.; Bray, Igor; Stelbovics, Andris T.; Williams, J. F.; Mikosza, A. G.

    2006-08-15

    Integrated cross sections for the electron-impact excitation of ground-state hydrogen to the 3s, 3p, and 3d final states have been calculated using propagating exterior complex scaling and convergent close-coupling methods at energies between the n=3 and 4 excitation thresholds. The calculations are in excellent agreement and demonstrate that exterior complex scaling methods can accurately reproduce the resonance structure and magnitude of the excitation cross sections below the ionization threshold. Measurements of the separate 3s, 3p, and 3d differential cross sections were made at 12.24 eV, and are consistent with both calculations within a total experimental uncertainty of about 35%.

  15. Low-lying states of valence-hole nuclei in the 208Pb region

    NASA Astrophysics Data System (ADS)

    Jiang, H.; Shen, J. J.; Zhao, Y. M.; Arima, A.

    2011-04-01

    Systematic calculations of low-lying states for Ir, Pt, Au, Hg and Tl isotopes with neutron numbers between 120 and 125 have been performed within the framework of the SDG-pair approximation of the shell model. We employ a monopole and quadrupole pairing plus quadrupole-quadrupole-type interaction with optimized parameters, which are assumed to be constants for nuclei with the same proton number or neutron number. We calculate binding energies of the ground states, low energy level schemes, electric quadrupole and magnetic dipole moments, and E2 transition rates. Our results are reasonably consistent with the available experimental data as well as previous theoretical studies, in particular, for low-lying yrast states. We also demonstrate that low-lying states of nuclei studied here are usually well represented by very simple configurations in collective nucleon-pair basis.

  16. High-spin states in the five-valence-particle nucleus {sup 213}Po

    SciTech Connect

    Astier, Alain; Porquet, Marie-Genevieve

    2011-03-15

    Excited states in {sup 213}Po have been populated using the {sup 18}O+ {sup 208}Pb reaction at 85 MeV beam energy and studied with the Euroball IV {gamma} multidetector array. The level scheme has been built up to {approx}2.0 MeV excitation energy and spin I{approx}25/2({h_bar}/2{pi}) from the triple {gamma} coincidence data. Spin and parity values of several yrast states have been assigned from the {gamma} angular properties. The configurations of the yrast states are discussed using results of empirical shell-model calculations and by analogy with the neighboring nuclei. The spin and parity values of several low-spin states of {sup 213}Po previously identified from the {beta} decay of {sup 213}Bi are revised.

  17. Ground state and magnetic susceptibility of intermediate-valence Tm impurities

    NASA Astrophysics Data System (ADS)

    Allub, R.; Aligia, A. A.

    1995-09-01

    We consider the appropriate generalization of the Anderson model for a Tm impurity in a cubic crystal field. In the 4f12 configuration we include only the two multiplets of lowest energy: a single Γ1 and a triplet Γ4. Similarly we include only the doublet ground state of the 4f13 configuration, and (to make our numerical method feasible) we assume that the conduction-electron partial waves with symmetry Γ8 can be neglected. We study the model using Wilson's renormalization group. The resulting ground state is a singlet or a doublet depending mainly of the relative strength of the hybridization of the 4f13 doublet with both 4f12 states. A doublet ground state is consistent with the experimental evidence.

  18. Complex angular momentum theory of state-to-state integral cross sections: resonance effects in the F + HD → HF(v' = 3) + D reaction.

    PubMed

    Sokolovski, D; Akhmatskaya, E; Echeverría-Arrondo, C; De Fazio, D

    2015-07-28

    State-to-state reactive integral cross sections (ICSs) are often affected by quantum mechanical resonances, especially near a reactive threshold. An ICS is usually obtained by summing partial waves at a given value of energy. For this reason, the knowledge of pole positions and residues in the complex energy plane is not sufficient for a quantitative description of the patterns produced by resonance. Such description is available in terms of the poles of an S-matrix element in the complex plane of the total angular momentum. The approach was recently implemented in a computer code ICS_Regge, available in the public domain [Comput. Phys. Commun., 2014, 185, 2127]. In this paper, we employ the ICS_Regge package to analyse in detail, for the first time, the resonance patterns predicted for integral cross sections (ICSs) of the benchmark F + HD → HF(v' = 3) + D reaction. The v = 0, j = 0, Ω = 0 → v' = 3, j' = 0, 1, 2, and Ω' = 0, 1, 2 transitions are studied for collision energies from 58.54 to 197.54 meV. For these energies, we find several resonances, whose contributions to the ICS vary from symmetric and asymmetric Fano shapes to smooth sinusoidal Regge oscillations. Complex energies of metastable states and Regge pole positions and residues are found by Padé reconstruction of the scattering matrix elements. The accuracy of the ICS_Regge code, relation between complex energies and Regge poles, various types of Regge trajectories, and the origin of the J-shifting approximation are also discussed.

  19. PROTON GENERATION BY DISSOLUTION OF INTRINSIC OR AUGMENTED ALUMINOSILICATE MINERALS FOR IN SITU CONTAMINANT REMEDIATION BY ZERO-VALENCE-STATE IRON

    EPA Science Inventory

    Metallic, or zero-valence-state, iron is being incorporated into permeable reactive subsurface barriers for remediating a variety of contaminant plume types. The remediation occurs via reductive processes that are associated with surface corrosion of the iron metal. Reaction rate...

  20. Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene.

    PubMed

    Palmer, Michael H; Ridley, Trevor; Vrønning Hoffmann, Søren; Jones, Nykola C; Coreno, Marcello; de Simone, Monica; Grazioli, Cesare; Zhang, Teng; Biczysko, Malgorzata; Baiardi, Alberto; Peterson, Kirk A

    2016-03-28

    New photoelectron (PE) and ultra violet (UV) and vacuum UV (VUV) spectra have been obtained for chlorobenzene by synchrotron study with higher sensitivity and resolution than previous work and are subjected to detailed analysis. In addition, we report on the mass-resolved (2 + 1) resonance enhanced multiphoton ionization (REMPI) spectra of a jet-cooled sample. Both the VUV and REMPI spectra have enabled identification of a considerable number of Rydberg states for the first time. The use of ab initio calculations, which include both multi-reference multi-root doubles and singles configuration interaction (MRD-CI) and time dependent density functional theoretical (TDDFT) methods, has led to major advances in interpretation of the vibrational structure of the ionic and electronically excited states. Franck-Condon (FC) analyses of the PE spectra, including both hot and cold bands, indicate much more complex envelopes than previously thought. The sequence of ionic states can be best interpreted by our multi-configuration self-consistent field computations and also by comparison of the calculated vibrational structure of the B and C ionic states with experiment; these conclusions suggest that the leading sequence is the same as that of iodobenzene and bromobenzene, namely: X(2)B1(3b1 (-1)) < A(2)A2(1a2 (-1)) < B(2)B2(6b2 (-1)) < C(2)B1(2b1 (-1)). The absorption onset near 4.6 eV has been investigated using MRD-CI and TDDFT calculations; the principal component of this band is (1)B2 and an interpretation based on the superposition of FC and Herzberg-Teller contributions has been performed. The other low-lying absorption band near 5.8 eV is dominated by a (1)A1 state, but an underlying weak (1)B1 state (πσ(∗)) is also found. The strongest band in the VUV spectrum near 6.7 eV is poorly resolved and is analyzed in terms of two ππ(∗) states of (1)A1 (higher oscillator strength) and (1)B2 (lower oscillator strength) symmetries, respectively. The calculated vertical

  1. Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene

    NASA Astrophysics Data System (ADS)

    Palmer, Michael H.; Ridley, Trevor; Vrønning Hoffmann, Søren; Jones, Nykola C.; Coreno, Marcello; de Simone, Monica; Grazioli, Cesare; Zhang, Teng; Biczysko, Malgorzata; Baiardi, Alberto; Peterson, Kirk A.

    2016-03-01

    New photoelectron (PE) and ultra violet (UV) and vacuum UV (VUV) spectra have been obtained for chlorobenzene by synchrotron study with higher sensitivity and resolution than previous work and are subjected to detailed analysis. In addition, we report on the mass-resolved (2 + 1) resonance enhanced multiphoton ionization (REMPI) spectra of a jet-cooled sample. Both the VUV and REMPI spectra have enabled identification of a considerable number of Rydberg states for the first time. The use of ab initio calculations, which include both multi-reference multi-root doubles and singles configuration interaction (MRD-CI) and time dependent density functional theoretical (TDDFT) methods, has led to major advances in interpretation of the vibrational structure of the ionic and electronically excited states. Franck-Condon (FC) analyses of the PE spectra, including both hot and cold bands, indicate much more complex envelopes than previously thought. The sequence of ionic states can be best interpreted by our multi-configuration self-consistent field computations and also by comparison of the calculated vibrational structure of the B and C ionic states with experiment; these conclusions suggest that the leading sequence is the same as that of iodobenzene and bromobenzene, namely: X2B1(3b1-1) < A2A2(1a2-1) < B2B2(6b2-1) < C2B1(2b1-1). The absorption onset near 4.6 eV has been investigated using MRD-CI and TDDFT calculations; the principal component of this band is 1B2 and an interpretation based on the superposition of FC and Herzberg-Teller contributions has been performed. The other low-lying absorption band near 5.8 eV is dominated by a 1A1 state, but an underlying weak 1B1 state (πσ∗) is also found. The strongest band in the VUV spectrum near 6.7 eV is poorly resolved and is analyzed in terms of two ππ∗ states of 1A1 (higher oscillator strength) and 1B2 (lower oscillator strength) symmetries, respectively. The calculated vertical excitation energies of these two

  2. 3d-3d correspondence revisited

    NASA Astrophysics Data System (ADS)

    Chung, Hee-Joong; Dimofte, Tudor; Gukov, Sergei; Sułkowski, Piotr

    2016-04-01

    In fivebrane compactifications on 3-manifolds, we point out the importance of all flat connections in the proper definition of the effective 3d {N}=2 theory. The Lagrangians of some theories with the desired properties can be constructed with the help of homological knot invariants that categorify colored Jones polynomials. Higgsing the full 3d theories constructed this way recovers theories found previously by Dimofte-Gaiotto-Gukov. We also consider the cutting and gluing of 3-manifolds along smooth boundaries and the role played by all flat connections in this operation.

  3. 3d-3d correspondence revisited

    DOE PAGES

    Chung, Hee -Joong; Dimofte, Tudor; Gukov, Sergei; Sułkowski, Piotr

    2016-04-21

    In fivebrane compactifications on 3-manifolds, we point out the importance of all flat connections in the proper definition of the effective 3d N = 2 theory. The Lagrangians of some theories with the desired properties can be constructed with the help of homological knot invariants that categorify colored Jones polynomials. Higgsing the full 3d theories constructed this way recovers theories found previously by Dimofte-Gaiotto-Gukov. As a result, we also consider the cutting and gluing of 3-manifolds along smooth boundaries and the role played by all flat connections in this operation.

  4. Local Genome Topology Can Exhibit an Incompletely Rewired 3D-Folding State during Somatic Cell Reprogramming.

    PubMed

    Beagan, Jonathan A; Gilgenast, Thomas G; Kim, Jesi; Plona, Zachary; Norton, Heidi K; Hu, Gui; Hsu, Sarah C; Shields, Emily J; Lyu, Xiaowen; Apostolou, Effie; Hochedlinger, Konrad; Corces, Victor G; Dekker, Job; Phillips-Cremins, Jennifer E

    2016-05-01

    Pluripotent genomes are folded in a topological hierarchy that reorganizes during differentiation. The extent to which chromatin architecture is reconfigured during somatic cell reprogramming is poorly understood. Here we integrate fine-resolution architecture maps with epigenetic marks and gene expression in embryonic stem cells (ESCs), neural progenitor cells (NPCs), and NPC-derived induced pluripotent stem cells (iPSCs). We find that most pluripotency genes reconnect to target enhancers during reprogramming. Unexpectedly, some NPC interactions around pluripotency genes persist in our iPSC clone. Pluripotency genes engaged in both "fully-reprogrammed" and "persistent-NPC" interactions exhibit over/undershooting of target expression levels in iPSCs. Additionally, we identify a subset of "poorly reprogrammed" interactions that do not reconnect in iPSCs and display only partially recovered, ESC-specific CTCF occupancy. 2i/LIF can abrogate persistent-NPC interactions, recover poorly reprogrammed interactions, reinstate CTCF occupancy, and restore expression levels. Our results demonstrate that iPSC genomes can exhibit imperfectly rewired 3D-folding linked to inaccurately reprogrammed gene expression. PMID:27152443

  5. Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene.

    PubMed

    Palmer, Michael H; Ridley, Trevor; Vrønning Hoffmann, Søren; Jones, Nykola C; Coreno, Marcello; de Simone, Monica; Grazioli, Cesare; Zhang, Teng; Biczysko, Malgorzata; Baiardi, Alberto; Peterson, Kirk A

    2016-05-28

    New photoelectron spectra (PES) and ultra violet (UV) and vacuum UV (VUV) absorption spectra of fluorobenzene recorded at higher resolution than previously, have been combined with mass-resolved (2 + 1) and (3 + 1) resonance enhanced multiphoton ionization (REMPI) spectra; this has led to the identification of numerous Rydberg states. The PES have been compared with earlier mass-analyzed threshold ionization and photoinduced Rydberg ionization (PIRI) spectra to give an overall picture of the ionic state sequence. The analysis of these spectra using both equations of motion with coupled cluster singles and doubles (EOM-CCSD) configuration interaction and time dependent density functional theory (TDDFT) calculations have been combined with vibrational analysis of both the hot and cold bands of the spectra, in considerable detail. The results extend several earlier studies on the vibronic coupling leading to conical intersections between the X(2)B1 and A(2)A2 states, and a further trio (B, C, and D) of states. The conical intersection of the X and A states has been explicitly identified, and its structure and energetics evaluated. The energy sequence of the last group is only acceptable to the present study if given as B(2)B2states forces reconsideration of the nature of the PIRI spectrum. The coupling between these two states is induced by the a2 modes, ν12 and ν14 and we propose that the 14(1) band is observed in the B(2)B2 band in the PES for the first time, because of the improved resolution. This same assignment is given to the lowest energy band in the PIRI spectrum which was previously assigned as the origin band and further conclude that the entire PIRI spectrum is induced by ν12 and ν14. The relative intensities of the various Rydberg state peaks in the VUV absorption and REMPI spectra of fluorobenzene are

  6. Temperature-induced solid-state valence tautomeric interconversion in two cobalt-Schiff base diquinone complexes.

    PubMed

    Cador, Olivier; Chabre, Françoise; Dei, Andrea; Sangregorio, Claudio; van Slageren, Joris; Vaz, Maria G F

    2003-10-01

    The mixed-ligand complexes [Co(III)(tpy)(Cat-N-SQ)]Y and [Ni(II)(tpy)(Cat-N-BQ)]PF(6) (tpy = 2,2':6',2' '-terpyridine; Cat-N-BQ, Cat-N-SQ = mononegative and radical dinegative Schiff base diquinone ligand; Y = PF(6), BPh(4)) were prepared. Structural and spectroscopic data support the different charge distribution of the two compounds. The temperature-dependent electronic and spectral properties of solutions containing the [Co(III)(tpy)(Cat-N-SQ)](+) suggest that this compound undergoes a thermally driven valence tautomeric interconversion to [Co(II)(tpy)(Cat-N-BQ)](+) complex, the metal ion being in high-spin configuration. The comparison of the electrochemical properties of the cobalt and nickel derivatives supports the observed behavior. The same interconversion process was found to occur also in the solid state with a significant higher T(c) value than in solution. It was found that the previously reported [Co(III)(Cat-N-BQ)(Cat-N-SQ)] shows a similar behavior. The large difference between the interconversion T(c) in the solid state and in solution is suggested to come from the entropy changes associated with the modifications of vibronic interactions.

  7. Two-dimensional Penning ionization electron spectroscopy of open-shell metallocenes: outer valence ionic states of vanadocene and nickelocene.

    PubMed

    Kishimoto, Naoki; Kimura, Miku; Ohno, Koichi

    2013-04-11

    In order to investigate outer valence ionic states of open-shell metallocenes, we have applied two-dimensional collision-energy/electron-energy-resolved Penning ionization electron spectroscopy (2D-PIES) upon collision with metastable He*(2(3)S) excited atoms as well as a high level ab initio molecular orbital calculation (the partial third-order quasiparticle theory of the electron propagator (P3)) to ionization from neutral ground states of vanadocene ((4)A2g) and nickelocene ((3)A2g). Assignments of observed Penning ionization electron/He I ultraviolet photoelectron spectra were consistent with the P3 calculation results for ionization of α and β spin electrons except for electron correlation bands observed by PIES. Negative collision energy dependence of partial Penning ionization cross-sections (CEDPICS) indicate attractive interaction with He*(2(3)S) around the molecule. Results by model potential calculation utilizing Li(2(2)S) instead of He*(2(3)S) for interaction between He*(2(3)S) and open-shell metallocenes do not explain the strong negative CEDPICS of the bands observed in PIES.

  8. High-spin ground states via electron delocalization in mixed-valence imidazolate-bridged divanadium complexes.

    PubMed

    Bechlars, Bettina; D'Alessandro, Deanna M; Jenkins, David M; Iavarone, Anthony T; Glover, Starla D; Kubiak, Clifford P; Long, Jeffrey R

    2010-05-01

    The field of molecular magnetism has grown tremendously since the discovery of single-molecule magnets, but it remains centred around the superexchange mechanism. The possibility of instead using a double-exchange mechanism (based on electron delocalization rather than Heisenberg exchange through a non-magnetic bridge) presents a tantalizing prospect for synthesizing molecules with high-spin ground states that are well isolated in energy. We now demonstrate that magnetic double exchange can be sustained by simple imidazolate bridging ligands, known to be well suited for the construction of coordination clusters and solids. A series of mixed-valence molecules of the type [(PY5Me(2))V(II)(micro-L(br)) V(III)(PY5Me(2))](4+) were synthesized and their electron delocalization probed through cyclic voltammetry and spectroelectrochemistry. Magnetic susceptibility data reveal a well-isolated S = 5/2 ground state arising from double exchange for [(PY5Me(2))(2)V(2)(micro-5,6-dimethylbenzimidazolate)](4+). Combined modelling of the magnetic data and spectral analysis leads to an estimate of the double-exchange parameter of B = 220 cm(-1) when vibronic coupling is taken into account.

  9. Ground State Valency and Spin Configuration of the Ni Ions in Nickelates

    SciTech Connect

    Petit, Leon; Egami, Takeshi; Stocks, George Malcolm; Temmerman, Walter M; Szotek, Zdzislawa

    2006-01-01

    The ab initio self-interaction-corrected local-spin-density approximation is used to study the electronic structure of both stoichiometric and nonstoichiometric nickelates. From total energy considerations it emerges that, in their ground state, both LiNiO2 and NaNiO2 are insulators, with the Ni ion in the Ni3+ low-spin state (t2g6eg1) configuration. It is established that a substitution of a number of Li/Na atoms by divalent impurities drives an equivalent number of Ni ions in the NiO2 layers from the Jahn-Teller (JT)-active trivalent low-spin state to the JT-inactive divalent state. We describe how the observed considerable differences between LiNiO2 and NaNiO2 can be explained through the creation of Ni2+ impurities in LiNiO2. The indications are that the random distribution of the Ni2+ impurities might be responsible for the destruction of the long-range orbital ordering in LiNiO2.

  10. Dynamics of electron emission in double photoionization processes near the krypton 3d threshold

    NASA Astrophysics Data System (ADS)

    Penent, F.; Sheinerman, S.; Andric, L.; Lablanquie, P.; Palaudoux, J.; Becker, U.; Braune, M.; Viefhaus, J.; Eland, J. H. D.

    2008-02-01

    Two-electron emission following photoabsorption near the Kr 3d threshold is investigated both experimentally and theoretically. On the experimental side, electron/electron coincidences using a magnetic bottle time-of-flight spectrometer allow us to observe the complete double photo ionization (DPI) continua of selected Kr2+ final states, and to see how these continua are affected by resonant processes in the vicinity of the Kr 3d threshold. The analysis is based on a quantum mechanical approach that takes into account the contribution of three different processes: (A) Auger decay of the inner 3d vacancy with the associated post-collision interaction (PCI) effects, (B) capture of slow photoelectrons into discrete states followed by valence multiplet decay (VMD) of the excited ionic states and (C) valence shell DPI. The dominant process for each Kr2+(4p-2) final state is the photoionization of the inner shell followed by Auger decay of the 3d vacancies. Moreover, for the 4p-2(3P) and 4p-2(1D) final ionic states an important contribution comes from the processes of slow photoelectron capture followed by VMD as well as from double ionization of the outer shell involving also VMD.

  11. Theoretical description of electronically excited vinylidene up to 10 eV: first high level ab initio study of singlet valence and Rydberg states.

    PubMed

    Boyé-Péronne, Séverine; Gauyacq, Dolores; Liévin, Jacques

    2014-11-01

    The first quantitative description of the Rydberg and valence singlet electronic states of vinylidene lying in the 0-10 eV region is performed by using large scale ab initio calculations. A deep analysis of Rydberg-valence interactions has been achieved thanks to the comprehensive information contained in the accurate Multi-Reference Configuration Interaction wavefunctions and an original population analysis highlighting the respective role played by orbital and state mixing in such interactions. The present theoretical approach is thus adequate for dealing with larger than diatomic Rydberg systems. The nine lowest singlet valence states have been optimized. Among them, some are involved in strong Rydberg-valence interactions in the region of the Rydberg state equilibrium geometry. The Rydberg states of vinylidene present a great similarity with the acetylene isomer, concerning their quantum defects and Rydberg molecular orbital character. As in acetylene, strong s-d mixing is revealed in the n = 3 s-d supercomplex. Nevertheless, unlike in acetylene, the close-energy of the two vinylidene ionic cores (2)A1 and (2)B1 results into two overlapped Rydberg series. These Rydberg series exhibit local perturbations when an accidental degeneracy occurs between them and results in avoided crossings. In addition, some Δl = 1 (s-p and p-d) mixings arise for some Rydberg states and are rationalized in term of electrostatic interaction from the electric dipole moment of the ionic core. The strongest dipole moment of the (2)B1 cationic state also stabilizes the lowest members of the n = 3 Rydberg series converging to this excited state, as compared to the adjacent series converging toward the (2)A1 ionic ground state. The overall energies of vinylidene Rydberg states lie above their acetylene counterpart. Finally, predictions for optical transitions in singlet vinylidene are suggested for further experimental spectroscopic characterization of vinylidene.

  12. Cerium Substitution in Yttrium Iron Garnet: Valence State, Structure, and Energetics

    SciTech Connect

    Guo, Xiaofeng; Tavakoli, Amir H.; Sutton, Steve; Kukkadapu, Ravi K.; Qi, Liang; Lanzirotti, Anthony; Newville, Mathew; Asta, Mark D.; Navrotsky, Alexandra

    2014-01-28

    The garnet structure is a promising nuclear waste form because it can accommodate various actinide elements. Y3Fe5O12 (YIG) is a model composition for such substitutions. Since cerium (Ce) can be considered an analogue of actinide elements such as thorium (Th), plutonium (Pu), and uranium (U), studying the local structure and thermodynamic stability of Ce-substituted YIG (Ce:YIG) can provide insights into the structural and energetic aspects of large ion substitution in garnets. Single phases of yttrium iron garnet with Ce substitution up to 20 mol % (Y3-xCexFe5O12 with 0 ≤ x ≤ 0.2) were synthesized through a citrate-nitrate combustion method. The oxidation state of cerium was examined by X-ray absorption near edge structure spectroscopy (XANES); the oxidation state and site occupancy of Fe as a function of Ce loading also was monitored by 57Fe-Mössbauer spectroscopy. These measurements establish that Ce is predominantly in the trivalent state at low substitution levels, while a mixture of trivalent and tetravalent states are observed at higher concentrations. Fe was predominately trivalent and exists in multiple environments. High temperature oxide melt solution calorimetry was used to determine the enthalpy of formation of these Ce-substituted YIG garnets. The thermodynamic analysis demonstrated that, although there is an entropic driving force for the substitution of Ce for Y, the substitution reaction is enthalpically unfavorable. The experimental results are complemented by electronic structure calculations performed within the framework of density functional theory (DFT) with Hubbard-U corrections, which reproduce the observed increase in the tendency for tetravalent Ce to be present with higher loading of Ce. The DFT+U results suggest that the energetics underlying the formation of tetravalent Ce involves a competition between an unfavorable energy to oxidize Ce and reduce Fe, and a favorable contribution due to strain-energy reduction. The structural

  13. Parameterization of 3D Radiative Transfer over Mountains and Investigation of its Impact on Surface Hydrology over the Western United States Using WRF

    NASA Astrophysics Data System (ADS)

    Gu, Y.; Liou, K.; Leung, L.; Lee, W.; Fovell, R. G.

    2013-12-01

    Modern climate models have used a plane-parallel (PP) radiative transfer approach in physics parameterizations; however, the potential errors that arise from neglecting three-dimensional (3D) interactions between radiation and mountains/snow on climate simulations have not been studied and quantified. We have developed a surface solar radiation parameterization based on the regression analysis of flux deviations between 3D and conventional PP radiative transfer models, which has been incorporated into the Weather Research and Forecasting (WRF) model to investigate the impact of the spatial and temporal distribution and variation of surface solar fluxes on surface hydrology. Using the Rocky and Sierra-Nevada Mountains in the Western United States as a testbed, the WRF model with the incorporation of the 3D parameterization is applied at a 30 km grid resolution covering a time period from November 1, 2007 to May 31, 2008 during which abundant snowfall occurred. Comparison of the 3D WRF simulation with the observed snow water equivalent (SWE) and precipitation from Snowpack Telemetry (SNOTEL) sites shows reasonable agreement in terms of spatial patterns and daily and seasonal variability, although the simulation generally has a positive precipitation bias. We show that 3D mountain features have a profound impact on the diurnal and monthly variation of surface radiative and heat fluxes and on the consequent elevation-dependence of snowmelt and precipitation distributions. For lower elevations, positive deviations (3D - PP) of the monthly mean surface solar flux are found in the morning and afternoon hours, while negative deviations are shown between 10 am-2 pm during the winter months, leading to reduced diurnal variations. Over the mountain tops above 3 km, positive deviations are found throughout the day, with the largest values of 40 - 60 W/m2 occurring at noon during the snowmelt season of April to May. The monthly SWE deviations averaged over the entire domain

  14. Comparison of contrast-enhanced T1-weighted and 3D constructive interference in steady state images for predicting outcome after hearing-preservation surgery for vestibular schwannoma.

    PubMed

    Kocaoglu, M; Bulakbasi, N; Ucoz, T; Ustunsoz, B; Pabuscu, Y; Tayfun, C; Somuncu, I

    2003-07-01

    We compared contrast-enhanced T1-weighted and 3D constructive interference in steady state (CISS) sequences for demonstrating possible prognostic factors in hearing-preservation surgery for vestibular schwannoma. We studied 22 patients with vestibular schwannomas having hearing-preservation surgery. Postoperatively six (27%) had a facial palsy and eight (36%) had hearing loss. There was a significant correlation between the size of the tumour and facial palsy (r=-0.72). Both techniques adequately demonstrated all tumours. Involvement of the fundus of the internal auditory canal (IAC) and a small distance between the lateral border of the tumour and the fundus were correlated significantly with hearing loss (r=-0.81 and -0.75, respectively). The 3D-CISS sequence, by virtue of its high contrast resolution was superior to T1-weighted images ( P<0.05) for detection of the fundal involvement. The direction of displacement of the facial nerve did not correlate with facial palsy or hearing loss. We think that 3D-CISS images better show the features influencing surgical outcome, but that contrast-enhanced T1-weighted images are required for diagnosis. PMID:12802547

  15. 3D RVE models able to capture and quantify the dispersion, agglomeration and orientation state of CNT in CNT/PP nanocomposites

    NASA Astrophysics Data System (ADS)

    Bhuiyan, Md; Pucha, Raghuram; Kalaitzidou, Kyriaki

    2016-02-01

    The focus of this study is to investigate the capabilities of 3D RVE models in predicting the tensile modulus of carbon nanotube polypropylene (CNT/PP) composites which differ slightly in the dispersion, agglomeration and orientation states of CNT within the PP matrix. The composites are made using melt mixing followed by either injection molding or melt spinning of fibers. The dispersion, agglomeration and orientation of CNT within the PP are experimentally altered by using a surfactant and by forcing the molten material to flow through a narrow orifice (melt spinning) that promotes alignment of CNT along the flow/drawing direction. An elaborate image analysis technique is used to quantify the CNT characteristics in terms of probability distribution functions (PDF). The PDF are then introduced to the 3D RVE models which also account for the CNT-PP interfacial interactions. It is concluded that the 3D RVE models can accurately distinguish among the different cases (dispersion, distribution, geometry and alignment of CNT) as the predicted tensile modulus is in good agreement with the experimentally determined one.

  16. On the valency state of radiogenic lead in zircon and its consequences

    SciTech Connect

    Kramers, J.; Frei, R; Newville, M.; Kober, B.; Villa, I.

    2009-03-23

    In zircon U-Pb systematics, extreme robustness up to the temperatures of granulite facies and anatexis contrasts with apparently easy loss of radiogenic Pb at low temperatures, often without any metamorphic event being in evidence. Here we propose that this paradoxical behaviour can be understood with the hypothesis that radiogenic Pb in zircon is tetravalent. We review data and arguments in favour of this hypothesis. Diffusion profiles calculated for Pb{sup 2+} in a 25 {micro}m radius zircon xenocryst in a melt at 1000 C, combined with the incompatibility of Pb{sup 2+}, or for a zircon core inside a younger zircon rim at this temperature, show age effects that should have been observed in SIMS dating. Further, in zircon evaporation as well as in leaching experiments, common Pb is generally released preferentially to radiogenic Pb. After removal of less radiogenic Pb, the evaporation record generally shows pure radiogenic Pb during the final evaporation steps. The distribution of residual Pb in a leached titanite, revealed by PIXE, is similar to that of Ti. Lastly, XANES spectra of a 1 Ga old titanite (predominantly radiogenic Pb) and an Alpine one (predominantly common Pb) are significantly different, although the former does not resemble that of PbO{sub 2}. The arguments why radiogenic Pb should be tetravalent are based on analogies with studies relating to the tetravalent state of {sup 234}Th and the hexavalent state of {sup 234}U, which show that {alpha}-recoil in silicates generates a strongly oxidizing environment at the site where the recoiling nucleus comes to rest. Further, a zircon grain, being small, should remain highly oxidizing in its interior by the constant loss of {beta}-particles, maintaining the 4+ state of radiogenic Pb. From its effective ion radius, similar to that of Zr{sup 4+}, and its charge, Pb{sup 4+} has to be compatible in the zircon lattice. Also, by analogy with U{sup 4+}, Th{sup 4+} and Hf{sup 4+}, its diffusivity should be several

  17. Oxygen Fugacity of Mare Basalts and the Lunar Mantle Application of a New Microscale Oxybarometer Based on the Valence State of Vanadium

    NASA Technical Reports Server (NTRS)

    Shearer, C. K.; Karner, J.; Papike, J. J.; Sutton, S. R.

    2004-01-01

    The ability to estimate oxygen fugacities for mare basalts and to extend these observations to the lunar mantle is limited using bulk analysis techniques based on buffering assemblages or the valence state of iron. These limitations are due to reequilibration of mineral assemblages at subsolidus conditions, deviations of mineral compositions from thermodynamic ideality, size requirements, and the limits of the iron valence at very low fO2. Still, these approaches have been helpful and indicate that mare basalts crystallized at fO2 between the iron-w stite buffer (IW) and the ilmenite breakdown reaction (ilmenite = rutile + iron). It has also been inferred from these estimates that the lunar mantle is also highly reduced lying at conditions below IW. Generally, these data cannot be used to determine if the mare basalts become increasingly reduced during transport from their mantle source and eruption at the lunar surface and if there are differences in fO2 among mare basalts or mantle sources. One promising approach to determining the fO2 of mare basalts is using the mean valence of vanadium (2+, 3+, 4+, 5+) determined on spots of a few micrometers in diameter using synchrotron x-ray absorption fine structure (XAFS) spectroscopy. The average valence state of V in basaltic glasses is a function of fO2, temperature, V coordination, and melt composition. Here, we report the initial results of this approach applied to lunar pyroclastic glasses.

  18. Investigating hydroxide anion interfacial activity by classical and multi-state empirical valence bond molecular dynamics simulations

    SciTech Connect

    Dang, Liem X.; Wick, Collin D.

    2009-06-04

    Molecular dynamics simulations were carried out to understand the propensity of the hydroxide anion for the air-water interface. Two classes of molecular models were used, a classical polarizable model, and a polarizable multi-state empirical valence bond (MS-EVB) potential. The latter model was parameterized to reproduce the structures of small hydroxide-water clusters based on proton reaction coordinates. Furthermore, nuclear quantum effects were introduced into the MS-EVB model implicitly by refitting its potential energy function to account for them. The final MS-EVB model showed reasonable agreement with experiment and ab initio molecular dynamics simulations for dynamical and structural properties. The free energy profiles for both the classical and MS-EVB models were mapped out across the air-water interface, and the classical model gave a higher free energy at the interface with respect to bulk. The MS-EVB model gave a hydroxide anion that approached very close to the interface before it had a sharp increase in free energy at the Gibbs dividing surface. This showed a hydroxide anion that was present at the interface, but strongly repelled from its outer edge near the air. This work was supported by the US Department of Energy's Office of Basec Energy Sciences, Chemical Sciences program. Pacific northwest national Laboratory is operated by Battelle for DOE.

  19. Multicentered valence electron effective potentials: a solution to the link atom problem for ground and excited electronic states.

    PubMed

    Slavícek, Petr; Martínez, Todd J

    2006-02-28

    We introduce a multicentered valence electron effective potential (MC-VEEP) description of functional groups which succeeds even in the context of excited electronic states. The MC-VEEP is formulated within the ansatz which is familiar for effective core potentials in quantum chemistry, and so can be easily incorporated in any quantum chemical calculation. By demanding that both occupied and virtual orbitals are described correctly on the MC-VEEP, we are able to ensure correct behavior even when the MC-VEEP borders an electronically excited region. However, the present formulation does require that the electrons represented by the MC-VEEP are primarily spectators and not directly participating in the electronic excitation. We point out the importance of separating the electrostatic and exchange-repulsion components of the MC-VEEP in order that interactions between the effective potential and other nuclei can be modeled correctly. We present a MC-VEEP for methyl radical with one active electron which is tested in several conjugated molecules. We discuss the use of the MC-VEEP as a solution to the "link atom" problem in hybrid quantum mechanical/molecular mechanical methods. We also discuss the limitations and further development of this approach.

  20. SU-D-213-05: Design, Evaluation and First Applications of a Off-Site State-Of-The-Art 3D Dosimetry System

    SciTech Connect

    Malcolm, J; Mein, S; McNiven, A; Letourneau, D; Oldham, M

    2015-06-15

    Purpose: To design, construct and commission a prototype in-house three dimensional (3D) dose verification system for stereotatic body radiotherapy (SBRT) verification at an off-site partner institution. To investigate the potential of this system to achieve sufficient performance (1mm resolution, 3% noise, within 3% of true dose reading) for SBRT verification. Methods: The system was designed utilizing a parallel ray geometry instigated by precision telecentric lenses and an LED 630nm light source. Using a radiochromic dosimeter, a 3D dosimetric comparison with our gold-standard system and treatment planning software (Eclipse) was done for a four-field box treatment, under gamma passing criteria of 3%/3mm/10% dose threshold. Post off-site installation, deviations in the system’s dose readout performance was assessed by rescanning the four-field box irradiated dosimeter and using line-profiles to compare on-site and off-site mean and noise levels in four distinct dose regions. As a final step, an end-to-end test of the system was completed at the off-site location, including CT-simulation, irradiation of the dosimeter and a 3D dosimetric comparison of the planned (Pinnacle{sup 3}) to delivered dose for a spinal SBRT treatment(12 Gy per fraction). Results: The noise level in the high and medium dose regions of the four field box treatment was relatively 5% pre and post installation. This reflects the reduction in positional uncertainty through the new design. This At 1mm dose voxels, the gamma pass rates(3%,3mm) for our in-house gold standard system and the off-site system were comparable at 95.8% and 93.2% respectively. Conclusion: This work will describe the end-to-end process and results of designing, installing, and commissioning a state-of-the-art 3D dosimetry system created for verification of advanced radiation treatments including spinal radiosurgery.

  1. Data-driven techniques for detecting dynamical state changes in noisily measured 3D single-molecule trajectories.

    PubMed

    Calderon, Christopher P

    2014-01-01

    Optical microscopes and nanoscale probes (AFM, optical tweezers, etc.) afford researchers tools capable of quantitatively exploring how molecules interact with one another in live cells. The analysis of in vivo single-molecule experimental data faces numerous challenges due to the complex, crowded, and time changing environments associated with live cells. Fluctuations and spatially varying systematic forces experienced by molecules change over time; these changes are obscured by "measurement noise" introduced by the experimental probe monitoring the system. In this article, we demonstrate how the Hierarchical Dirichlet Process Switching Linear Dynamical System (HDP-SLDS) of Fox et al. [IEEE Transactions on Signal Processing 59] can be used to detect both subtle and abrupt state changes in time series containing "thermal" and "measurement" noise. The approach accounts for temporal dependencies induced by random and "systematic overdamped" forces. The technique does not require one to subjectively select the number of "hidden states" underlying a trajectory in an a priori fashion. The number of hidden states is simultaneously inferred along with change points and parameters characterizing molecular motion in a data-driven fashion. We use large scale simulations to study and compare the new approach to state-of-the-art Hidden Markov Modeling techniques. Simulations mimicking single particle tracking (SPT) experiments are the focus of this study. PMID:25397733

  2. Data-driven techniques for detecting dynamical state changes in noisily measured 3D single-molecule trajectories.

    PubMed

    Calderon, Christopher P

    2014-01-01

    Optical microscopes and nanoscale probes (AFM, optical tweezers, etc.) afford researchers tools capable of quantitatively exploring how molecules interact with one another in live cells. The analysis of in vivo single-molecule experimental data faces numerous challenges due to the complex, crowded, and time changing environments associated with live cells. Fluctuations and spatially varying systematic forces experienced by molecules change over time; these changes are obscured by "measurement noise" introduced by the experimental probe monitoring the system. In this article, we demonstrate how the Hierarchical Dirichlet Process Switching Linear Dynamical System (HDP-SLDS) of Fox et al. [IEEE Transactions on Signal Processing 59] can be used to detect both subtle and abrupt state changes in time series containing "thermal" and "measurement" noise. The approach accounts for temporal dependencies induced by random and "systematic overdamped" forces. The technique does not require one to subjectively select the number of "hidden states" underlying a trajectory in an a priori fashion. The number of hidden states is simultaneously inferred along with change points and parameters characterizing molecular motion in a data-driven fashion. We use large scale simulations to study and compare the new approach to state-of-the-art Hidden Markov Modeling techniques. Simulations mimicking single particle tracking (SPT) experiments are the focus of this study.

  3. Spectroscopic Evidence for a 3d(10) Ground State Electronic Configuration and Ligand Field Inversion in [Cu(CF3)4](1-).

    PubMed

    Walroth, Richard C; Lukens, James T; MacMillan, Samantha N; Finkelstein, Kenneth D; Lancaster, Kyle M

    2016-02-17

    The contested electronic structure of [Cu(CF3)4](1-) is investigated with UV/visible/near IR spectroscopy, Cu K-edge X-ray absorption spectroscopy, and 1s2p resonant inelastic X-ray scattering. These data, supported by density functional theory, multiplet theory, and multireference calculations, support a ground state electronic configuration in which the lowest unoccupied orbital is of predominantly trifluoromethyl character. The consensus 3d(10) configuration features an inverted ligand field in which all five metal-localized molecular orbitals are located at lower energy relative to the trifluoromethyl-centered σ orbitals.

  4. Orphan spin operators enable the acquisition of multiple 2D and 3D magic angle spinning solid-state NMR spectra

    PubMed Central

    Gopinath, T.; Veglia, Gianluigi

    2013-01-01

    We propose a general method that enables the acquisition of multiple 2D and 3D solid-state NMR spectra for U-13C, 15N-labeled proteins. This method, called MEIOSIS (Multiple ExperIments via Orphan SpIn operatorS), makes it possible to detect four coherence transfer pathways simultaneously, utilizing orphan (i.e., neglected) spin operators of nuclear spin polarization generated during 15N-13C cross polarization (CP). In the MEIOSIS experiments, two phase-encoded free-induction decays are decoded into independent nuclear polarization pathways using Hadamard transformations. As a proof of principle, we show the acquisition of multiple 2D and 3D spectra of U-13C, 15N-labeled microcrystalline ubiquitin. Hadamard decoding of CP coherences into multiple independent spin operators is a new concept in solid-state NMR and is extendable to many other multidimensional experiments. The MEIOSIS method will increase the throughput of solid-state NMR techniques for microcrystalline proteins, membrane proteins, and protein fibrils. PMID:23676036

  5. Orphan spin operators enable the acquisition of multiple 2D and 3D magic angle spinning solid-state NMR spectra

    NASA Astrophysics Data System (ADS)

    Gopinath, T.; Veglia, Gianluigi

    2013-05-01

    We propose a general method that enables the acquisition of multiple 2D and 3D solid-state NMR spectra for U-13C, 15N-labeled proteins. This method, called MEIOSIS (Multiple ExperIments via Orphan SpIn operatorS), makes it possible to detect four coherence transfer pathways simultaneously, utilizing orphan (i.e., neglected) spin operators of nuclear spin polarization generated during 15N-13C cross polarization (CP). In the MEIOSIS experiments, two phase-encoded free-induction decays are decoded into independent nuclear polarization pathways using Hadamard transformations. As a proof of principle, we show the acquisition of multiple 2D and 3D spectra of U-13C, 15N-labeled microcrystalline ubiquitin. Hadamard decoding of CP coherences into multiple independent spin operators is a new concept in solid-state NMR and is extendable to many other multidimensional experiments. The MEIOSIS method will increase the throughput of solid-state NMR techniques for microcrystalline proteins, membrane proteins, and protein fibrils.

  6. 3D Imaging.

    ERIC Educational Resources Information Center

    Hastings, S. K.

    2002-01-01

    Discusses 3 D imaging as it relates to digital representations in virtual library collections. Highlights include X-ray computed tomography (X-ray CT); the National Science Foundation (NSF) Digital Library Initiatives; output peripherals; image retrieval systems, including metadata; and applications of 3 D imaging for libraries and museums. (LRW)

  7. Unwrapped wavefront evaluation in phase-shifting interferometry based on 3D dynamic fringe processing in state space.

    PubMed

    Garifullin, Azat; Gurov, Igor; Volynsky, Maxim

    2016-08-01

    Recovery of an unwrapped wavefront in phase-shifting interferometry is considered when the wavefront phase increments are determined between previous and subsequent fringe patterns as well as between adjacent pixels of the current fringe pattern. A parametric model of a three-dimensional interferometric signal and the recurrence processing algorithm in state space are utilized, providing an evaluation of an unwrapped wavefront phase at each phase shift step in dynamic mode. Estimates of the achievable accuracy and experimental results of the wavefront recovery are presented. Comparison with the conventional seven-frame phase-shifting algorithm, which is one of the most accurate, confirmed the high accuracy and noise immunity of the proposed method. PMID:27505660

  8. 3D Imaging of Nickel Oxidation States using Full Field X-ray Absorption Near Edge Structure Nanotomography

    SciTech Connect

    Nelson, George; Harris, William; Izzo, John; Grew, Kyle N.

    2012-01-20

    Reduction-oxidation (redox) cycling of the nickel electrocatalyst phase in the solid oxide fuel cell (SOFC) anode can lead to performance degradation and cell failure. A greater understanding of nickel redox mechanisms at the microstructural level is vital to future SOFC development. Transmission x-ray microscopy (TXM) provides several key techniques for exploring oxidation states within SOFC electrode microstructure. Specifically, x-ray nanotomography and x-ray absorption near edge structure (XANES) spectroscopy have been applied to study samples of varying nickel (Ni) and nickel oxide (NiO) compositions. The imaged samples are treated as mock SOFC anodes containing distinct regions of the materials in question. XANES spectra presented for the individual materials provide a basis for the further processing and analysis of mixed samples. Images of composite samples obtained are segmented, and the distinct nickel and nickel oxide phases are uniquely identified using full field XANES spectroscopy. Applications to SOFC analysis are discussed.

  9. Improving the activity of Mn/TiO2 catalysts through control of the pH and valence state of Mn during their preparation.

    PubMed

    Choi, Hyun Jin; Kim, Sung Su; Hong, Sung Chang

    2012-03-01

    In this study, the authors investigated the influence of the valence state of Mn on the efficacy of selective catalytic reduction using a Mn-based catalyst. The nitrogen oxides (NOx) conversion rate of the catalyst was found to be dependent on the type of TiO2 support employed and on the temperature, as the catalyst showed an excellent conversion of > 80% at a space velocity of 60,000 hr(-1) when the temperature was above 200 degrees C. Brunauer-Emmett-Teller, X-ray diffraction, and X-ray photoelectron spectroscopy analyses confirmed that catalyst displaying the highest activity contained the Mn4+ species and that its valence state was highly dependent on the pH during the catalyst preparation.

  10. Boron induced change of the Eu valence state in EuPd3Bx (0≤x≤0.53) : A theoretical and experimental study

    NASA Astrophysics Data System (ADS)

    Gumeniuk, R.; Schmitt, M.; Loison, C.; Carrillo-Cabrera, W.; Burkhardt, U.; Auffermann, G.; Schmidt, M.; Schnelle, W.; Geibel, C.; Leithe-Jasper, A.; Rosner, H.

    2010-12-01

    A valence instability of Eu in EuPd3Bx (0≤x≤1) was discussed controversially in the past. In a joint theoretical and experimental study we investigate a large series of EuPd3Bx and GdPd3Bx compounds. Characterization by x-ray diffraction, metallography, energy-, and wavelength-dispersive x-ray spectroscopy as well as chemical analysis determine an existence range of EuPd3Bx up to x≤0.53 and x≤0.42 for the GdPd3Bx compounds, respectively. Our density-functional-based electronic structure calculation predict a valence change in EuPd3Bx above xcDFT=0.19±0.02 from a nonmagnetic Eu3+ state into a magnetic Eu2+ state which is reflected in a discontinuity of the lattice parameter. In contrast, the related Gd compounds with a stable Gd3+ state exhibit an almost linear behavior of the lattice parameter following Vegard’s law. Consistent with the calculations, the x-ray diffraction data show a kink in the lattice parameter for EuPd3Bx at xcXRD=0.22±0.02 . X-ray absorption spectroscopy measurements assign this kink to a transition into a heterogeneous mixed valence state for Eu with a critical B content xcXAS=0.22±0.03 . The observed change in the mean Eu valence from Eu3+ (x≤0.2) toward Eu2.5+ (x=0.5) is supported by magnetic susceptibility and specific-heat data.

  11. The role of the hybridization between Mn 3d and O 2p orbitals in the existence of the Griffiths phase in La0.85Ca0.15MnO3.

    PubMed

    Zhang, Hong-guang; Shi, Jiang-jian; Li, Yong-tao; Dong, Xue-guang; Ge, Xiao-peng; Liu, Hao; Hou, Qing-teng; Li, Qi; Tang, Yan-kun

    2014-04-01

    Favourable conditions for the existence of the Griffiths phase in the La0.85Ca0.15MnO3 compound are experimentally investigated in terms of electronic and lattice structure by temperature-dependent x-ray absorption spectroscopy, valence band photoemission spectroscopy, and x-ray diffraction experiments. The chemical shifts of Mn L-edge and O K-edge x-ray absorption lines in the Griffiths phase are understood to be related to the hybridization between Mn 3d and O 2p states instead of the variation of Mn valence states. Valence band spectra also indicate that the hybridization of O 2p with Mn 3d is enhanced in the Griffiths phase. From a 2D diluted Ising ferromagnet model, this hybridization between Mn 3d and O 2p orbitals surely enhances the Griffiths phase feature. PMID:24637382

  12. Rydberg and valence state excitation dynamics: a velocity map imaging study involving the E-V state interaction in HBr.

    PubMed

    Zaouris, Dimitris; Kartakoullis, Andreas; Glodic, Pavle; Samartzis, Peter C; Rafn Hróðmarsson, Helgi; Kvaran, Ágúst

    2015-04-28

    Photoexcitation dynamics of the E((1)Σ(+)) (v' = 0) Rydberg state and the V((1)Σ(+)) (v') ion-pair vibrational states of HBr are investigated by velocity map imaging (VMI). H(+) photoions, produced through a number of vibrational and rotational levels of the two states were imaged and kinetic energy release (KER) and angular distributions were extracted from the data. In agreement with previous work, we found the photodissociation channels forming H*(n = 2) + Br((2)P3/2)/Br*((2)P1/2) to be dominant. Autoionization pathways leading to H(+) + Br((2)P3/2)/Br*((2)P1/2) via either HBr(+)((2)Π3/2) or HBr(+)*((2)Π1/2) formation were also present. The analysis of KER and angular distributions and comparison with rotationally and mass resolved resonance enhanced multiphoton ionization (REMPI) spectra revealed the excitation transition mechanisms and characteristics of states involved as well as the involvement of the E-V state interactions and their v' and J' dependence. PMID:25801122

  13. Solid-state 3D imaging using a 1nJ/100ps laser diode transmitter and a single photon receiver matrix.

    PubMed

    Jahromi, Sahba; Jansson, Jussi-Pekka; Kostamovaara, Juha

    2016-09-19

    A 3D imaging concept based on pulsed time-of-flight focal plane imaging is presented which can be tailored flexibly in terms of performance parameters such as range, image update rate, field-of-view, 2D resolution, depth accuracy, etc. according to the needs of different applications. The transmitter is based on a laser diode operating in enhanced gain-switching mode with a simple MOS/CMOS-switch current driver and capable of producing short (~100ps FWHM) high energy (up to nJ) pulses at a high pulsing rate. The receiver consists of 2D SPAD and TDC arrays placed on the same die, but in separate arrays. Paraxial optics can be used to illuminate the target field-of-view with the receiver placed at the focal plane of the receiver lens. To validate the concept, a prototype system is presented with a bulk laser diode/MOS driver operating at a wavelength of 870nm with a pulsing rate of 100kHz as the transmitter and a single-chip 9x9 SPAD array with 10-channel TDC as the receiver. The possibility of using this method as a solid-state solution to the task of 3D imaging is discussed in the light of the results derived from this prototype.

  14. Solid-state 3D imaging using a 1nJ/100ps laser diode transmitter and a single photon receiver matrix.

    PubMed

    Jahromi, Sahba; Jansson, Jussi-Pekka; Kostamovaara, Juha

    2016-09-19

    A 3D imaging concept based on pulsed time-of-flight focal plane imaging is presented which can be tailored flexibly in terms of performance parameters such as range, image update rate, field-of-view, 2D resolution, depth accuracy, etc. according to the needs of different applications. The transmitter is based on a laser diode operating in enhanced gain-switching mode with a simple MOS/CMOS-switch current driver and capable of producing short (~100ps FWHM) high energy (up to nJ) pulses at a high pulsing rate. The receiver consists of 2D SPAD and TDC arrays placed on the same die, but in separate arrays. Paraxial optics can be used to illuminate the target field-of-view with the receiver placed at the focal plane of the receiver lens. To validate the concept, a prototype system is presented with a bulk laser diode/MOS driver operating at a wavelength of 870nm with a pulsing rate of 100kHz as the transmitter and a single-chip 9x9 SPAD array with 10-channel TDC as the receiver. The possibility of using this method as a solid-state solution to the task of 3D imaging is discussed in the light of the results derived from this prototype. PMID:27661900

  15. Universal behavior of chalcogenides of rare-earth metals in the transition to a state with intermediate valence at high pressures

    SciTech Connect

    Tsiok, O. B.; Khvostantsev, L. G.; Brazhkin, V. V.

    2015-06-15

    Precision measurements of resistivity, thermopower, and volume are performed for TmS, TmSe, and TmTe under a hydrostatic pressure up to 8 GPa. Comparison of the transport properties and volume of TmTe and SmTe in the valence transition region demonstrates a complete analogy up to quantitative coincidence. It is shown that the thermopower of all thulium and samarium chalcogenides in the lattice collapse region and in subsequent rearrangement of the electron spectrum in a wide range of pressures follow a universal dependence corresponding the passage of the Fermi level through the peak of the density of states (DOS). The results are considered in the context of ideas about the exciton nature of the intermediate valence in chalcogenides of rare-earth metals.

  16. Role of valence states of adsorbates in inelastic electron tunneling spectroscopy: A study of nitric oxide on Cu(110) and Cu(001)

    NASA Astrophysics Data System (ADS)

    Shiotari, Akitoshi; Okuyama, Hiroshi; Hatta, Shinichiro; Aruga, Tetsuya; Alducin, Maite; Frederiksen, Thomas

    2016-08-01

    We studied nitric oxide (NO) molecules on Cu(110) and Cu(001) surfaces with low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). NO monomers on the surfaces are characterized by STM images reflecting 2 π* resonance states located at the Fermi level. NO is bonded vertically to the twofold short-bridge site on Cu(110) and to the fourfold hollow site on Cu(001). When NO molecules form dimers on the surfaces, the valence orbitals are modified due to the covalent bonding. We measured inelastic electron tunneling spectroscopy (IETS) for both NO monomers and dimers on the two surfaces, and detected characteristic structures assigned to frustrated rotation and translation modes by density functional theory simulations. Considering symmetries of valence orbitals and vibrational modes, we explain the intensity of the observed IETS signals in a qualitative manner.

  17. A Step-by-Step Assembly of a 3D Coordination Polymer in the Solid-State by Desolvation and [2+2] Cycloaddition Reactions.

    PubMed

    Medishetty, Raghavender; Tandiana, Rika; Wu, Jien; Bai, Zhaozhi; Du, Yonghua; Vittal, Jagadese J

    2015-08-17

    Two solid-state structural transformations that occur in a stepwise and a controlled manner are described. A combination of desolvation and cycloaddition reactions has been employed to synthesise a 3D coordination polymer (CP) from 1D CP [Cd(bdc)(4-spy)2 (H2 O)]⋅2 H2 O⋅2 DMF (bdc=1,4-benzenedicarboxylate, 4-spy=4-styrylpyridine) presumably via a 2D layered structure, [Cd2 (bdc)2 (4-spy)4 ]. In the absence of single crystals to follow the course of the photocycloaddition reaction, thermogravimetry, XAFS and NOESY NMR experiments were used to propose the formation of layered and pillared layered structures. Further, the present strategy enables us to synthesise new multidimensional architectures that are otherwise inaccessible by the self-assembly process. PMID:26150356

  18. Use of HERFD-XANES at the U L3- and M4-Edges To Determine the Uranium Valence State on [Ni(H2O)4]3[U(OH,H2O)(UO2)8O12(OH)3].

    PubMed

    Bès, René; Rivenet, Murielle; Solari, Pier-Lorenzo; Kvashnina, Kristina O; Scheinost, Andreas C; Martin, Philippe M

    2016-05-01

    We report and discuss here the unambiguous uranium valence state determination on the complex compound [Ni(H2O)4]3[U(OH,H2O)(UO2)8O12(OH)3] by using high-energy-resolution fluorescence detection-X-ray absorption near-edge structure spectroscopy (HERFD-XANES). The spectra at both U L3- and M4-edges confirm that all five nonequivalent U atoms are solely in the hexavalent form in this compound, as previously suggested by bond-valence-sum analysis and X-ray diffraction pattern refinement. Moreover, the presence of the preedge feature, due to the 2p3/2-5f quadrupole transition, has been observed in the U L3-edge HERFD-XANES spectrum, in agreement with theoretical and experimental observations of other uranium-based compounds. Recently, this feature has been proposed as a possible tool to determine the uranium oxidation state in a manner similar to that of 3d and 4d metals. Nevertheless, this feature is also very sensitive to the uranium local environment, as revealed by our theoretical calculations, and consequently could not be used to attribute without ambiguity the uranium valence state. In contrast, U M4-edge HERFD-XANES appears to be the most straightforward and reliable way to assess the uranium valence state in very complex materials such as [Ni(H2O)4]3[U(OH,H2O)(UO2)8O12(OH)3] or a mixture of compounds. PMID:27132487

  19. 3-D Seismic Interpretation

    NASA Astrophysics Data System (ADS)

    Moore, Gregory F.

    2009-05-01

    This volume is a brief introduction aimed at those who wish to gain a basic and relatively quick understanding of the interpretation of three-dimensional (3-D) seismic reflection data. The book is well written, clearly illustrated, and easy to follow. Enough elementary mathematics are presented for a basic understanding of seismic methods, but more complex mathematical derivations are avoided. References are listed for readers interested in more advanced explanations. After a brief introduction, the book logically begins with a succinct chapter on modern 3-D seismic data acquisition and processing. Standard 3-D acquisition methods are presented, and an appendix expands on more recent acquisition techniques, such as multiple-azimuth and wide-azimuth acquisition. Although this chapter covers the basics of standard time processing quite well, there is only a single sentence about prestack depth imaging, and anisotropic processing is not mentioned at all, even though both techniques are now becoming standard.

  20. Bootstrapping 3D fermions

    DOE PAGES

    Iliesiu, Luca; Kos, Filip; Poland, David; Pufu, Silviu S.; Simmons-Duffin, David; Yacoby, Ran

    2016-03-17

    We study the conformal bootstrap for a 4-point function of fermions <ψψψψ> in 3D. We first introduce an embedding formalism for 3D spinors and compute the conformal blocks appearing in fermion 4-point functions. Using these results, we find general bounds on the dimensions of operators appearing in the ψ × ψ OPE, and also on the central charge CT. We observe features in our bounds that coincide with scaling dimensions in the GrossNeveu models at large N. Finally, we also speculate that other features could coincide with a fermionic CFT containing no relevant scalar operators.

  1. Levels of valence.

    PubMed

    Shuman, Vera; Sander, David; Scherer, Klaus R

    2013-01-01

    The distinction between the positive and the negative is fundamental in our emotional life. In appraisal theories, in particular in the component process model of emotion (Scherer, 1984, 2010), qualitatively different types of valence are proposed based on appraisals of (un)pleasantness, goal obstructiveness/conduciveness, low or high power, self-(in)congruence, and moral badness/goodness. This multifaceted conceptualization of valence is highly compatible with the frequent observation of mixed feelings in real life. However, it seems to contradict the one-dimensional conceptualization of valence often encountered in psychological theories, and the notion of valence as a common currency used to explain choice behavior. Here, we propose a framework to integrate the seemingly disparate conceptualizations of multifaceted valence and one-dimensional valence by suggesting that valence should be conceived at different levels, micro and macro. Micro-valences correspond to qualitatively different types of evaluations, potentially resulting in mixed feelings, whereas one-dimensional macro-valence corresponds to an integrative "common currency" to compare alternatives for choices. We propose that conceptualizing levels of valence may focus research attention on the mechanisms that relate valence at one level (micro) to valence at another level (macro), leading to new hypotheses, and addressing various concerns that have been raised about the valence concept, such as the valence-emotion relation. PMID:23717292

  2. Levels of Valence

    PubMed Central

    Shuman, Vera; Sander, David; Scherer, Klaus R.

    2013-01-01

    The distinction between the positive and the negative is fundamental in our emotional life. In appraisal theories, in particular in the component process model of emotion (Scherer, 1984, 2010), qualitatively different types of valence are proposed based on appraisals of (un)pleasantness, goal obstructiveness/conduciveness, low or high power, self-(in)congruence, and moral badness/goodness. This multifaceted conceptualization of valence is highly compatible with the frequent observation of mixed feelings in real life. However, it seems to contradict the one-dimensional conceptualization of valence often encountered in psychological theories, and the notion of valence as a common currency used to explain choice behavior. Here, we propose a framework to integrate the seemingly disparate conceptualizations of multifaceted valence and one-dimensional valence by suggesting that valence should be conceived at different levels, micro and macro. Micro-valences correspond to qualitatively different types of evaluations, potentially resulting in mixed feelings, whereas one-dimensional macro-valence corresponds to an integrative “common currency” to compare alternatives for choices. We propose that conceptualizing levels of valence may focus research attention on the mechanisms that relate valence at one level (micro) to valence at another level (macro), leading to new hypotheses, and addressing various concerns that have been raised about the valence concept, such as the valence-emotion relation. PMID:23717292

  3. Lifetime of inner-shell hole states of Ar (2p) and Kr (3d) using equation-of-motion coupled cluster method

    SciTech Connect

    Ghosh, Aryya; Vaval, Nayana; Pal, Sourav

    2015-07-14

    Auger decay is an efficient ultrafast relaxation process of core-shell or inner-shell excited atom or molecule. Generally, it occurs in femto-second or even atto-second time domain. Direct measurement of lifetimes of Auger process of single ionized and double ionized inner-shell state of an atom or molecule is an extremely difficult task. In this paper, we have applied the highly correlated complex absorbing potential-equation-of-motion coupled cluster (CAP-EOMCC) approach which is a combination of CAP and EOMCC approach to calculate the lifetime of the states arising from 2p inner-shell ionization of an Ar atom and 3d inner-shell ionization of Kr atom. We have also calculated the lifetime of Ar{sup 2+}(2p{sup −1}3p{sup −1}) {sup 1}D, Ar{sup 2+}(2p{sup −1}3p{sup −1}) {sup 1}S, and Ar{sup 2+}(2p{sup −1}3s{sup −1}) {sup 1}P double ionized states. The predicted results are compared with the other theoretical results as well as experimental results available in the literature.

  4. Full-fledged proteomic analysis of bioactive wheat amylase inhibitors by a 3-D analytical technique: Identification of new heterodimeric aggregation states.

    PubMed

    Zoccatelli, Gianni; Dalla Pellegrina, Chiara; Mosconi, Silvia; Consolini, Marica; Veneri, Gianluca; Chignola, Roberto; Peruffo, Angelo; Rizzi, Corrado

    2007-02-01

    Wheat proteinaceous alpha-amylase inhibitors (alpha-AIs) are increasingly investigated for their agronomical role as natural defence molecules of plants against the attack of insects and pests, but also for their effects on human health. The wheat genomes code for several bioactive alpha-AIs that share sequence homology, but differ in their specificity against alpha-amylases from different species and for their aggregation states. Wheat alpha-AIs are traditionally classified as belonging to the three classes of tetrameric, homodimeric and monomeric forms, each class being constituted by a number of polypeptides that display different electrophoretic mobilities. Here we describe a proteomic approach for the identification of bioactive alpha-AIs from wheat and, in particular, a 3-D technique that allows to best identify and characterize the dimeric fraction. The technique takes advantage of the thermal resistance of alpha-AIs (resistant to T > 70 degrees C) and consists in the separation of protein mixtures by 2-D polyacrylamide/starch electrophoresis under nondissociating PAGE (ND-PAGE, first dimension) and dissociating (urea-PAGE or U-PAGE second dimension) conditions, followed by in-gel spontaneous reaggregation of protein complexes and identification of the alpha-amylase inhibitory activity (antizymogram, third dimension) using enzymes from human salivary glands and from the larvae of Tenebrio molitor coleopter (yellow mealworm). Dimeric alpha-AIs from Triticum aestivum (bread wheat) were observed to exist as heterodimers. The formation of heterodimeric complexes was also confirmed by in vitro reaggregation assays carried out on RP-HPLC purified wheat dimeric alpha-AIs, and their bioactivity assayed by antizymogram analysis. The present 3-D analytical technique can be exploited for fast, full-fledged identification and characterization of wheat alpha-AIs.

  5. Venus in 3D

    NASA Astrophysics Data System (ADS)

    Plaut, J. J.

    1993-08-01

    Stereographic images of the surface of Venus which enable geologists to reconstruct the details of the planet's evolution are discussed. The 120-meter resolution of these 3D images make it possible to construct digital topographic maps from which precise measurements can be made of the heights, depths, slopes, and volumes of geologic structures.

  6. 3D reservoir visualization

    SciTech Connect

    Van, B.T.; Pajon, J.L.; Joseph, P. )

    1991-11-01

    This paper shows how some simple 3D computer graphics tools can be combined to provide efficient software for visualizing and analyzing data obtained from reservoir simulators and geological simulations. The animation and interactive capabilities of the software quickly provide a deep understanding of the fluid-flow behavior and an accurate idea of the internal architecture of a reservoir.

  7. Scaffolds of magnetically active 3d metals in the valence electron controlled borides Ti{sub 9−x}M{sub 2+x}Ru{sub 18}B{sub 8} (M=Cr–Ni; x=0.5–1): Structutral, electronic and magnetic properties

    SciTech Connect

    Goerens, Christian; Brgoch, Jakoah; Miller, Gordon J.; Fokwa, Boniface P.T.

    2013-08-15

    Polycrystalline samples of the boride series Ti{sub 9−x}M{sub 2+x}Ru{sub 18}B{sub 8} (M=Cr, Co, Mn, Ni) including single crystals of Ti{sub 8}Co{sub 3}Ru{sub 18}B{sub 8} have been prepared by arc-melting the elements. The phases were characterized by powder X-ray diffraction (Rietveld refinement), single-crystal X-ray diffraction (for M=Co), and energy-dispersive X-ray (EDX) analysis. They are substitutional variants of the Zn{sub 11}Rh{sub 18}B{sub 8} structure type, space group P4/mbm (No. 127) and contain a “scaffold” structural unit (M-ladders interacting with M/Ti-chains) as well as isolated M/Ti-chains. According to DFT calculations, the Ru–X (X=B, Ti, Ti/M) bonding interactions are nearly constant throughout the series and responsible for the structural stability of these phases, whereas the M–M and Ru–M interactions vary significantly with varying valence electron count. Furthermore, density of states (DOS) analyses predict the phases with M=Mn and Ni to develop a total magnetic moment but not the M=Co phase. Susceptibility measurements confirm the Co phase to be paramagnetic and the Mn Phase orders ferrimagnetically below 120 K and thus develops a magnetic moment, as predicted. - Graphical abstract: The crystal structures of the new phases (M=Cr, Mn, Co, Ni) are confirmed by Rietveld refinement of powder diffraction data and single crystal X-ray diffraction (for M=Co) to contain beside the M-ladder also M/Ti-chains. Similar to the series Ti{sub 9}M{sub 2}Ru{sub 18}B{sub 8}, the crystal structure of the new phases are mainly stabilized by the heteroatomic Ru–B and Ru–Ti bonds that remain nearly constant throughout the series, whereas the M-containing bonds vary significantly with varying valence electron count. An experimental finding confirmed and even extended by COHP bonding analyses. In addition, the DOS analyses of the M-elements reveal the development of magnetic moments for the M=Mn, Ni cases but not for M=Co. Indeed, Ti{sub 8}Co

  8. DYNA3D. Explicit 3-d Hydrodynamic FEM Program

    SciTech Connect

    Whirley, R.G.; Englemann, B.E. )

    1993-11-30

    DYNA3D is an explicit, three-dimensional, finite element program for analyzing the large deformation dynamic response of inelastic solids and structures. DYNA3D contains 30 material models and 10 equations of state (EOS) to cover a wide range of material behavior. The material models implemented are: elastic, orthotropic elastic, kinematic/isotropic plasticity, thermoelastoplastic, soil and crushable foam, linear viscoelastic, Blatz-Ko rubber, high explosive burn, hydrodynamic without deviatoric stresses, elastoplastic hydrodynamic, temperature-dependent elastoplastic, isotropic elastoplastic, isotropic elastoplastic with failure, soil and crushable foam with failure, Johnson/Cook plasticity model, pseudo TENSOR geological model, elastoplastic with fracture, power law isotropic plasticity, strain rate dependent plasticity, rigid, thermal orthotropic, composite damage model, thermal orthotropic with 12 curves, piecewise linear isotropic plasticity, inviscid two invariant geologic cap, orthotropic crushable model, Moonsy-Rivlin rubber, resultant plasticity, closed form update shell plasticity, and Frazer-Nash rubber model. The hydrodynamic material models determine only the deviatoric stresses. Pressure is determined by one of 10 equations of state including linear polynomial, JWL high explosive, Sack Tuesday high explosive, Gruneisen, ratio of polynomials, linear polynomial with energy deposition, ignition and growth of reaction in HE, tabulated compaction, tabulated, and TENSOR pore collapse. DYNA3D generates three binary output databases. One contains information for complete states at infrequent intervals; 50 to 100 states is typical. The second contains information for a subset of nodes and elements at frequent intervals; 1,000 to 10,000 states is typical. The last contains interface data for contact surfaces.

  9. 3D rapid mapping

    NASA Astrophysics Data System (ADS)

    Isaksson, Folke; Borg, Johan; Haglund, Leif

    2008-04-01

    In this paper the performance of passive range measurement imaging using stereo technique in real time applications is described. Stereo vision uses multiple images to get depth resolution in a similar way as Synthetic Aperture Radar (SAR) uses multiple measurements to obtain better spatial resolution. This technique has been used in photogrammetry for a long time but it will be shown that it is now possible to do the calculations, with carefully designed image processing algorithms, in e.g. a PC in real time. In order to get high resolution and quantitative data in the stereo estimation a mathematical camera model is used. The parameters to the camera model are settled in a calibration rig or in the case of a moving camera the scene itself can be used for calibration of most of the parameters. After calibration an ordinary TV camera has an angular resolution like a theodolite, but to a much lower price. The paper will present results from high resolution 3D imagery from air to ground. The 3D-results from stereo calculation of image pairs are stitched together into a large database to form a 3D-model of the area covered.

  10. 3-D Technology Approaches for Biological Ecologies

    NASA Astrophysics Data System (ADS)

    Liu, Liyu; Austin, Robert; U. S-China Physical-Oncology Sciences Alliance (PS-OA) Team

    Constructing three dimensional (3-D) landscapes is an inevitable issue in deep study of biological ecologies, because in whatever scales in nature, all of the ecosystems are composed by complex 3-D environments and biological behaviors. Just imagine if a 3-D technology could help complex ecosystems be built easily and mimic in vivo microenvironment realistically with flexible environmental controls, it will be a fantastic and powerful thrust to assist researchers for explorations. For years, we have been utilizing and developing different technologies for constructing 3-D micro landscapes for biophysics studies in in vitro. Here, I will review our past efforts, including probing cancer cell invasiveness with 3-D silicon based Tepuis, constructing 3-D microenvironment for cell invasion and metastasis through polydimethylsiloxane (PDMS) soft lithography, as well as explorations of optimized stenting positions for coronary bifurcation disease with 3-D wax printing and the latest home designed 3-D bio-printer. Although 3-D technologies is currently considered not mature enough for arbitrary 3-D micro-ecological models with easy design and fabrication, I hope through my talk, the audiences will be able to sense its significance and predictable breakthroughs in the near future. This work was supported by the State Key Development Program for Basic Research of China (Grant No. 2013CB837200), the National Natural Science Foundation of China (Grant No. 11474345) and the Beijing Natural Science Foundation (Grant No. 7154221).

  11. TACO3D. 3-D Finite Element Heat Transfer Code

    SciTech Connect

    Mason, W.E.

    1992-03-04

    TACO3D is a three-dimensional, finite-element program for heat transfer analysis. An extension of the two-dimensional TACO program, it can perform linear and nonlinear analyses and can be used to solve either transient or steady-state problems. The program accepts time-dependent or temperature-dependent material properties, and materials may be isotropic or orthotropic. A variety of time-dependent and temperature-dependent boundary conditions and loadings are available including temperature, flux, convection, and radiation boundary conditions and internal heat generation. Additional specialized features treat enclosure radiation, bulk nodes, and master/slave internal surface conditions (e.g., contact resistance). Data input via a free-field format is provided. A user subprogram feature allows for any type of functional representation of any independent variable. A profile (bandwidth) minimization option is available. The code is limited to implicit time integration for transient solutions. TACO3D has no general mesh generation capability. Rows of evenly-spaced nodes and rows of sequential elements may be generated, but the program relies on separate mesh generators for complex zoning. TACO3D does not have the ability to calculate view factors internally. Graphical representation of data in the form of time history and spatial plots is provided through links to the POSTACO and GRAPE postprocessor codes.

  12. Influence of disorder on ageing and memory effects in non-equilibrium critical dynamics of 3D Ising model relaxing from an ordered state

    NASA Astrophysics Data System (ADS)

    Prudnikov, Vladimir V.; Prudnikov, Pavel V.; Pospelov, Evgeny A.

    2016-04-01

    We have performed a numerical investigation of the influence of disorder on the dynamical non-equilibrium evolution of a 3D site-diluted Ising model from a low-temperature initial state with magnetization m 0  =  1. It is shown that two-time dependences of the autocorrelation and integrated response functions for systems with spin concentrations p  =  1.0, 0.95, 0.8, 0.6 and 0.5 demonstrate ageing properties with anomalous slowing-down relaxation and violation of the fluctuation-dissipation ratio. It was revealed that during non-equilibrium critical dynamics in the long-time regime t-{{t}\\text{w}}\\gg {{t}\\text{w}}\\gg 1 the autocorrelation functions for diluted systems are extremely slow due to the pinning of domain walls on impurity sites. We have found that the fluctuation-dissipation ratio {{X}∞}=0 for diluted systems with spin concentration p  <  1 while the pure system is characterized by {{X}∞}=0.784(7) . The autocorrelation function power-law delay becomes the same as for the time dependence of the magnetization in the critical point and is characterized by exponent -β /zν . Also, for diluted systems we reveal memory effects for critical evolution in the ageing regime with realization of cyclic temperature change and quenching at T<{{T}\\text{c}} .

  13. Structure of the antiviral stavudine using quantum chemical methods: Complete conformational space analysis, 3D potential energy surfaces and solid state simulations

    NASA Astrophysics Data System (ADS)

    Alcolea Palafox, M.; Iza, N.

    2012-11-01

    The molecular structure and energy of the anti-HIV, 2',3'-didehydro-3'-deoxythymidine (D4T, stavudine or Zerit) nucleoside analogue was determined by using MP2, B3LYP and B971 quantum chemical methods. The global minimum was determined through 3D potential energy surfaces (PES). These surfaces were built by rotation of the exocyclic χ, γ and β torsional angles, in steps of 20°, and full optimization of the remaining parameters. As consequence 5832 geometries were final optimized. The search located 25 local minimum, 4 of which are by MP2 within a 2 kcal/mol electronic energy range of the global minimum. The whole conformational parameters as well as P, νmax were analyzed in all the stable conformers. The global minimum by MP2 corresponds to the calculated values of the exocyclic torsional angles: χ = -103.6°, β = 63.8° and γ = 60.6°. The results obtained are in accordance to those found in thymidine and in related anti-HIV nucleoside analogues. The effect of hydration on the two most stable conformers is analyzed by continuous and discrete models up to 20 water molecules. The solid state was also simulated. The dimer forms found in the crystal unit cell were accurately determined and they are in accordance to the X-ray data.

  14. Three-step laser excitation of the odd-parity 5s5d 3D → 5s nf 3F states of cadmium

    NASA Astrophysics Data System (ADS)

    Nadeem, Ali; Shah, M.; Haq, S. U.; Shahzada, S.; Mumtaz, M.; Waheed, A.; Nawaz, M.; Ahmed, M.; Baig, M. A.

    2014-07-01

    We report new experimental data on the term energies and effective quantum numbers of the highly excited odd parity states of cadmium in the 71 773-72 500 cm-1 energy range. The experiment was performed using three dye lasers simultaneously pumped by the second harmonic (532 nm) of the Nd;YAG laser. The vapor containment and detection system was a thermionic diode ion detector working in a space charge limited mode. The new observations include the 5snf3F3 (12 ⩽ n ⩽ 52), 5snf3F4 (13 ⩽ n ⩽ 33) and 5snf3F2 (12 ⩽ n ⩽ 22) Rydberg series excited from the 5s5d3D multiplet. A two parameter fit to the transitions energies of the 5snf3F3 series yields the binding energy of the 5snd 2D2 level as 13 042.178 ± 0.02 cm-1 and consequently the first ionization of cadmium is determined as 72 540.05 ± 0.13 cm-1, which is in good agreement with the previously reported value.

  15. Generalized resonating valence bond description of cyclobutadiene

    SciTech Connect

    Voter, A.F.; Goddard, W.A. III

    1986-05-28

    The low-lying electronic states of square and rectangular cyclobutadiene (CBD) are calculated by using the generalized resonating valence bond (GRVB) method and compared with the results from Hartree-Fock and configuration interaction wavefunctions. We find that simple valence bond concepts correctly predict the sequence of excited states (including ground-state singlet) and the distortion to a rectangular geometry for the ground state. Contrary to common expectation, we find that the singlet ground state of square CBD has 22 kcal of resonance energy (relative to a single valence bond structure). Thus, CBD is not antiresonant, though it is much less stable than normal conjugated systems.

  16. Taming supersymmetric defects in 3d-3d correspondence

    NASA Astrophysics Data System (ADS)

    Gang, Dongmin; Kim, Nakwoo; Romo, Mauricio; Yamazaki, Masahito

    2016-07-01

    We study knots in 3d Chern-Simons theory with complex gauge group {SL}(N,{{C}}), in the context of its relation with 3d { N }=2 theory (the so-called 3d-3d correspondence). The defect has either co-dimension 2 or co-dimension 4 inside the 6d (2,0) theory, which is compactified on a 3-manifold \\hat{M}. We identify such defects in various corners of the 3d-3d correspondence, namely in 3d {SL}(N,{{C}}) CS theory, in 3d { N }=2 theory, in 5d { N }=2 super Yang-Mills theory, and in the M-theory holographic dual. We can make quantitative checks of the 3d-3d correspondence by computing partition functions at each of these theories. This Letter is a companion to a longer paper [1], which contains more details and more results.

  17. 3D Audio System

    NASA Technical Reports Server (NTRS)

    1992-01-01

    Ames Research Center research into virtual reality led to the development of the Convolvotron, a high speed digital audio processing system that delivers three-dimensional sound over headphones. It consists of a two-card set designed for use with a personal computer. The Convolvotron's primary application is presentation of 3D audio signals over headphones. Four independent sound sources are filtered with large time-varying filters that compensate for motion. The perceived location of the sound remains constant. Possible applications are in air traffic control towers or airplane cockpits, hearing and perception research and virtual reality development.

  18. Conference Report The State of the Art of 3D Cell Cultures DECHEMA Conference in Freiburg on April 19-21, 2016.

    PubMed

    Heinzelmann, Elsbeth

    2016-01-01

    Where are we today with 3D cell cultures as predictive, physiologically relevant model systems? Are there any successful applications, innovative developments or yawning gaps? The DECHEMA April conference assembled international experts to take a look behind the scenes and reveal relevant disease models, applications of 3D models in clinical practice and industry, predictive cell models for compound characterization and enabling technologies. PMID:27363380

  19. Valence-band electronic structure of silicon nitride studied with the use of soft-x-ray emission

    NASA Astrophysics Data System (ADS)

    Carson, R. D.; Schnatterly, S. E.

    1986-02-01

    We have studied the valence-band electronic structure of α-phase, β-phase, and amorphous silicon nitride samples, using Si L-x-ray emission. Our results are compared with a recent band-structure calculation and show that Si 3d states are necessary to properly describe the upper-valence-band and lower-conduction-band density of states. A prominent feature is seen above the valence band which is attributed to conduction-band states that are populated by the incident electron beam. By reducing the energy of the electron beam it is possible to enhance the surface emission relative to bulk emission, and such spectra are also presented and discussed.

  20. Valence-Bond Theory and Chemical Structure.

    ERIC Educational Resources Information Center

    Klein, Douglas J.; Trinajstic, Nenad

    1990-01-01

    Discussed is the importance of valence bond theory on the quantum-mechanical theory of chemical structure and the nature of the chemical bond. Described briefly are early VB theory, development of VB theory, modern versions, solid-state applications, models, treatment in textbooks, and flaws in criticisms of valence bond theory. (KR)

  1. Valence of praseodymium in superconducting Pr(O,F)BiS2 single crystals

    NASA Astrophysics Data System (ADS)

    Ishii, Satoshi; Hongu, Yasuaki; Miura, Akira; Nagao, Masanori

    2016-06-01

    The praseodymium (Pr) valence in superconducting PrO1- x F x BiS2 (x = 0.13,0.23) single crystals was evaluated by X-ray photoelectron spectroscopy. The Pr 3d core level is split into 3d3/2 and 3d5/2 levels. Both PrO1- x F x BiS2 and Pr2S3, which contain only Pr3+, showed 3d spectra at a lower binding energy than Pr6O11, which contains both Pr3+ and Pr4+. Neither PrO1- x F x BiS2 nor Pr2S3 showed the characteristic satellites of Pr4+ in 3d5/2 spectra. The valence fluctuation between the Pr3+ and Pr4+ states was not confirmed, suggesting that Pr3+ is dominant in PrO1- x F x BiS2 (x = 0.13,0.23) single crystals.

  2. CuFe O2 at a megabar: Stabilization of a mixed-valence low-spin magnetic semiconducting ground state

    NASA Astrophysics Data System (ADS)

    Xu, W. M.; Hearne, G. R.; Pasternak, M. P.

    2016-07-01

    The magnetic and electrical-transport properties of CuFe O2 have been studied by temperature-dependent 57Fe Mössbauer spectroscopy and resistance measurements to near megabar (˜100 GPa) pressures. Previous studies show that CuFe O2 comprises the following sublattices at P >23 GPa : 1/3[Cu(S=1 /2 ) 2 +Fe(S=2 ) 2 +O2 ] + 2/3[Cu(S=0 ) 1 +Fe(S=5 /2 ) 3 +O2 ] . The magnetic ordering temperatures of the sublattices, with both Fe valences in the high-spin state, reach a maximum at ˜50 GPa . At higher pressures two different magnetic components with collapsed magnetic hyperfine fields of 0 and ˜10 T have been detected by the Mössbauer probe. The pressure evolution and temperature dependence of the associated hyperfine interaction parameters to ˜95 GPa identifies these as low-spin Fe(S=0 ) 2 + and Fe(S=1 /2 ) 3 + states in the very-high-pressure phase of CuFe O2 . The F e3 + low-spin state exhibits an unusually high onset temperature for magnetic ordering, TM˜50 K . Resistance-temperature dependences show CuFe O2 in the low-spin state at very high pressure to be a narrow-gap semiconductor with variable range hopping of charge carriers. The derived Mott temperature from this conductivity mechanism, T0, undergoes an appreciable decrease from ˜50 GPa onwards where the spin-crossover regions nucleate and grow with increasing abundance in the lattice. An extrapolated T0 value of ˜105K at 100 GPa is interpreted as persistent charge carrier confinement in the low-spin phase. At these high densities a mixed-valence low-spin magnetic semiconducting ground state has been stabilized, in which strong electron correlations are persistent.

  3. Excitation-energy dependence of the resonant Auger transitions to the 4p{sup 4}({sup 1}D)np (n=5,6) states across the 3d{sub 3/2}{sup -1}5p and 3d{sub 5/2}{sup -1}6p resonances in Kr

    SciTech Connect

    Sankari, A.; Alitalo, S.; Nikkinen, J.; Kivimaeki, A.; Aksela, S.; Aksela, H.; Fritzsche, S.

    2007-08-15

    The energy dependencies of the intensities and angular distribution parameters {beta} of the resonant Auger final states 4p{sup 4}({sup 1}D)np (n=5,6) of Kr were determined experimentally in the excitation-energy region of the overlapping 3d{sub 3/2}{sup -1}5p and 3d{sub 5/2}{sup -1}6p resonances. The experimental results were compared with the outcome of multiconfiguration Dirac-Fock calculations. Combining experimental and calculated results allowed us to study interference effects between the direct and several resonant channels that populate the 4p{sup 4}({sup 1}D)np states. The inclusion of the direct channel was crucial in order to reproduce the observed energy behavior of the angular distribution parameters. It was also important to take into account experimentally observed shake transitions.

  4. Singlet-triplet energy splitting between 1D and 3D (1s2 2s nd), n = 3, 4, 5, and 6, Rydberg states of the beryllium atom (9Be) calculated with all-electron explicitly correlated Gaussian functions

    NASA Astrophysics Data System (ADS)

    Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik

    2014-11-01

    Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest 1D and four lowest 3D states of the 9Be isotope of the beryllium atom. All-electron explicitly correlated Gaussian (ECG) functions are used in the calculations and their nonlinear parameters are optimized with the aid of the analytical energy gradient determined with respect to these parameters. The effect of the finite nuclear mass is directly included in the Hamiltonian used in the calculations. The singlet-triplet energy gaps between the corresponding 1D and 3D states, are reported.

  5. Effect of Pr Valence State on Interfacial Structure and Electrical Properties of Pr Oxide/PrON/Ge Gate Stack Structure

    NASA Astrophysics Data System (ADS)

    Kato, Kimihiko; Sakashita, Mitsuo; Takeuchi, Wakana; Kondo, Hiroki; Nakatsuka, Osamu; Zaima, Shigeaki

    2011-04-01

    In this study, we investigated the valence state and chemical bonding state of Pr in a Pr oxide/PrON/Ge structure. We clarified the relationship between the valence state of Pr and the Pr oxide/Ge interfacial reaction using Pr oxide/Ge and Pr oxide/PrON/Ge samples. We found the formation of three Pr oxide phases in Pr oxide films; hexagonal Pr2O3 (h-Pr2O3) (Pr3+), cubic Pr2O3 (c-Pr2O3) (Pr3+), and c-PrO2 (Pr4+). We also investigated the effect of a nitride interlayer on the interfacial reaction in Pr oxide/Ge gate stacks. In a sample with a nitride interlayer (Pr oxide/PrON/Ge), metallic Pr-Pr bonds are also formed in the c-Pr2O3 film. After annealing in H2 ambient, the diffusion of Ge into Pr oxide is not observed in this sample. Pr-Pr bonds probably prevent the interfacial reaction and Ge oxide formation, considering that the oxygen chemical potential of this film is lower than that of a GeO2/Ge system. On the other hand, the rapid thermal oxidation (RTO) treatment terminates the O vacancies and defects in c-Pr2O3. As a result, c-PrO2 with tetravalent Pr is formed in the Pr oxide/PrON/Ge sample with RTO. In this sample, the leakage current density is effectively decreased in comparison with the sample without RTO. Hydrogen termination works effectively in Pr oxide/PrON/Ge samples with and without RTO, and we can achieve an interface state density of as low as 4 ×1011 eV-1·cm-2.

  6. NUBEAM developments and 3d halo modeling

    NASA Astrophysics Data System (ADS)

    Gorelenkova, M. V.; Medley, S. S.; Kaye, S. M.

    2012-10-01

    Recent developments related to the 3D halo model in NUBEAM code are described. To have a reliable halo neutral source for diagnostic simulation, the TRANSP/NUBEAM code has been enhanced with full implementation of ADAS atomic physic ground state and excited state data for hydrogenic beams and mixed species plasma targets. The ADAS codes and database provide the density and temperature dependence of the atomic data, and the collective nature of the state excitation process. To be able to populate 3D halo output with sufficient statistical resolution, the capability to control the statistics of fast ion CX modeling and for thermal halo launch has been added to NUBEAM. The 3D halo neutral model is based on modification and extension of the ``beam in box'' aligned 3d Cartesian grid that includes the neutral beam itself, 3D fast neutral densities due to CX of partially slowed down fast ions in the beam halo region, 3D thermal neutral densities due to CX deposition and fast neutral recapture source. More details on the 3D halo simulation design will be presented.

  7. Method for Optimal Sensor Deployment on 3D Terrains Utilizing a Steady State Genetic Algorithm with a Guided Walk Mutation Operator Based on the Wavelet Transform

    PubMed Central

    Unaldi, Numan; Temel, Samil; Asari, Vijayan K.

    2012-01-01

    One of the most critical issues of Wireless Sensor Networks (WSNs) is the deployment of a limited number of sensors in order to achieve maximum coverage on a terrain. The optimal sensor deployment which enables one to minimize the consumed energy, communication time and manpower for the maintenance of the network has attracted interest with the increased number of studies conducted on the subject in the last decade. Most of the studies in the literature today are proposed for two dimensional (2D) surfaces; however, real world sensor deployments often arise on three dimensional (3D) environments. In this paper, a guided wavelet transform (WT) based deployment strategy (WTDS) for 3D terrains, in which the sensor movements are carried out within the mutation phase of the genetic algorithms (GAs) is proposed. The proposed algorithm aims to maximize the Quality of Coverage (QoC) of a WSN via deploying a limited number of sensors on a 3D surface by utilizing a probabilistic sensing model and the Bresenham's line of sight (LOS) algorithm. In addition, the method followed in this paper is novel to the literature and the performance of the proposed algorithm is compared with the Delaunay Triangulation (DT) method as well as a standard genetic algorithm based method and the results reveal that the proposed method is a more powerful and more successful method for sensor deployment on 3D terrains. PMID:22666078

  8. Prominent rocks - 3D

    NASA Technical Reports Server (NTRS)

    1997-01-01

    Many prominent rocks near the Sagan Memorial Station are featured in this image, taken in stereo by the Imager for Mars Pathfinder (IMP) on Sol 3. 3D glasses are necessary to identify surface detail. Wedge is at lower left; Shark, Half-Dome, and Pumpkin are at center. Flat Top, about four inches high, is at lower right. The horizon in the distance is one to two kilometers away.

    Mars Pathfinder is the second in NASA's Discovery program of low-cost spacecraft with highly focused science goals. The Jet Propulsion Laboratory, Pasadena, CA, developed and manages the Mars Pathfinder mission for NASA's Office of Space Science, Washington, D.C. JPL is an operating division of the California Institute of Technology (Caltech). The Imager for Mars Pathfinder (IMP) was developed by the University of Arizona Lunar and Planetary Laboratory under contract to JPL. Peter Smith is the Principal Investigator.

    Click below to see the left and right views individually. [figure removed for brevity, see original site] Left [figure removed for brevity, see original site] Right

  9. 'Diamond' in 3-D

    NASA Technical Reports Server (NTRS)

    2004-01-01

    This 3-D, microscopic imager mosaic of a target area on a rock called 'Diamond Jenness' was taken after NASA's Mars Exploration Rover Opportunity ground into the surface with its rock abrasion tool for a second time.

    Opportunity has bored nearly a dozen holes into the inner walls of 'Endurance Crater.' On sols 177 and 178 (July 23 and July 24, 2004), the rover worked double-duty on Diamond Jenness. Surface debris and the bumpy shape of the rock resulted in a shallow and irregular hole, only about 2 millimeters (0.08 inch) deep. The final depth was not enough to remove all the bumps and leave a neat hole with a smooth floor. This extremely shallow depression was then examined by the rover's alpha particle X-ray spectrometer.

    On Sol 178, Opportunity's 'robotic rodent' dined on Diamond Jenness once again, grinding almost an additional 5 millimeters (about 0.2 inch). The rover then applied its Moessbauer spectrometer to the deepened hole. This double dose of Diamond Jenness enabled the science team to examine the rock at varying layers. Results from those grindings are currently being analyzed.

    The image mosaic is about 6 centimeters (2.4 inches) across.

  10. Martian terrain - 3D

    NASA Technical Reports Server (NTRS)

    1997-01-01

    This area of terrain near the Sagan Memorial Station was taken on Sol 3 by the Imager for Mars Pathfinder (IMP). 3D glasses are necessary to identify surface detail.

    The IMP is a stereo imaging system with color capability provided by 24 selectable filters -- twelve filters per 'eye.' It stands 1.8 meters above the Martian surface, and has a resolution of two millimeters at a range of two meters.

    Mars Pathfinder is the second in NASA's Discovery program of low-cost spacecraft with highly focused science goals. The Jet Propulsion Laboratory, Pasadena, CA, developed and manages the Mars Pathfinder mission for NASA's Office of Space Science, Washington, D.C. JPL is an operating division of the California Institute of Technology (Caltech). The Imager for Mars Pathfinder (IMP) was developed by the University of Arizona Lunar and Planetary Laboratory under contract to JPL. Peter Smith is the Principal Investigator.

    Click below to see the left and right views individually. [figure removed for brevity, see original site] Left [figure removed for brevity, see original site] Right

  11. Mapping the 3D Geometry of the San Leandro Block of the Hayward Fault Zone Using Geologic, Geophysical and Remote Sensing Data, California State University, East Bay Campus

    NASA Astrophysics Data System (ADS)

    McEvilly, A.; Abimbola, A.; Chan, J. H.; Strayer, L. M.

    2015-12-01

    California State University, East Bay (CSUEB), located in Hayward, California, lies atop the San Leandro block (SLB) in the Hayward fault zone. The SLB is a J-K aged lithotectonic assemblage dominated by gabbro and intercalated with minor volcanics and sediments. It is bound by the subparallel northwest-trending western Hayward and eastern Chabot (CF) faults and pervasively cut by anastomosing secondary faults. The block itself is ~30 km along strike and 2-3 km wide. Previous studies suggest the block dips steeply to the northeast and extends to a depth of at least 7 km. In May of 2015, as part of an ongoing collaborative effort led by the USGS to create a 3D velocity model of the San Francisco Bay Area, researchers from CSUEB and the USGS conducted a seismic survey on the CSUEB campus. The primary goal of this pilot study was to locate the trace of the CF on the CSUEB campus and to determine bedrock depth. We deployed a 60-channel, 300m profile using 4.5Hz sensors spaced at 5m intervals. Active seismic sources were used at each geophone location. A 226kg accelerated weight-drop was used to generate P and Rayleigh waves for P-wave tomography and multichannel analysis of surface waves (MASW), and a 3.5kg sledgehammer and block were used to generate S and Love waves for S-wave tomography and multichannel analysis of Love waves (MALW). Preliminary P-wave tomography, MASW, and MALW results from this pilot study suggest the location of an eastward-dipping CF as well as the presence of a high-velocity unit at about 20m depth, presumably an unmapped sliver of bedrock from the San Leandro block. Further studies planned for the fall of 2015 include additional seismic lines and surface mapping along the Chabot fault on and near the CSUEB campus. These new geophysical, GPS, and field geological data will be integrated with LiDAR imagery and existing geological, gravity and magnetic maps to create a 3-dimensional model of the portion of the SLB that contains the CSUEB campus.

  12. A high capacity 3D steganography algorithm.

    PubMed

    Chao, Min-Wen; Lin, Chao-hung; Yu, Cheng-Wei; Lee, Tong-Yee

    2009-01-01

    In this paper, we present a very high-capacity and low-distortion 3D steganography scheme. Our steganography approach is based on a novel multilayered embedding scheme to hide secret messages in the vertices of 3D polygon models. Experimental results show that the cover model distortion is very small as the number of hiding layers ranges from 7 to 13 layers. To the best of our knowledge, this novel approach can provide much higher hiding capacity than other state-of-the-art approaches, while obeying the low distortion and security basic requirements for steganography on 3D models.

  13. Study of the collagen structure in the superficial zone and physiological state of articular cartilage using a 3D confocal imaging technique

    PubMed Central

    Wu, Jian P; Kirk, Thomas B; Zheng, Ming H

    2008-01-01

    Introduction The collagen structure in the superficial zone of articular cartilage is critical to the tissue's durability. Early osteoarthritis is often characterized with fissures on the articular surface. This is closely related to the disruption of the collagen network. However, the traditional histology can not offer visualization of the collagen structure in articular cartilage because it uses conventional optical microscopy that does not have insufficient imaging resolution to resolve collagen from proteoglycans in hyaline articular cartilage. This study examines the 3D collagen network of articular cartilage scored from 0 to 2 in the scoring system of International Cartilage Repair Society, and aims to develop a 3D histology for assessing early osteoarthritis. Methods Articular cartilage was visually classified into five physiological groups: normal cartilage, aged cartilage, cartilage with artificial and natural surface disruption, and fibrillated. The 3D collagen matrix of the cartilage was acquired using a 3D imaging technique developed previously. Traditional histology was followed to grade the physiological status of the cartilage in the scoring system of International Cartilage Repair Society. Results Normal articular cartilage contains interwoven collagen bundles near the articular surface, approximately within the lamina splendens. However, its collagen fibres in the superficial zone orient predominantly in a direction spatially oblique to the articular surface. With age and disruption of the articular surface, the interwoven collagen bundles are gradually disappeared, and obliquely oriented collagen fibres change to align predominantly in a direction spatially perpendicular to the articular surface. Disruption of the articular surface is well related to the disappearance of the interwoven collagen bundles. Conclusion A 3D histology has been developed to supplement the traditional histology and study the subtle changes in the collagen network in the

  14. Avoided valence transition in a plutonium superconductor.

    PubMed

    Ramshaw, B J; Shekhter, Arkady; McDonald, Ross D; Betts, Jon B; Mitchell, J N; Tobash, P H; Mielke, C H; Bauer, E D; Migliori, Albert

    2015-03-17

    The d and f electrons in correlated metals are often neither fully localized around their host nuclei nor fully itinerant. This localized/itinerant duality underlies the correlated electronic states of the high-Tc cuprate superconductors and the heavy-fermion intermetallics and is nowhere more apparent than in the 5f valence electrons of plutonium. Here, we report the full set of symmetry-resolved elastic moduli of PuCoGa5--the highest Tc superconductor of the heavy fermions (Tc = 18.5 K)--and find that the bulk modulus softens anomalously over a wide range in temperature above Tc. The elastic symmetry channel in which this softening occurs is characteristic of a valence instability--therefore, we identify the elastic softening with fluctuations of the plutonium 5f mixed-valence state. These valence fluctuations disappear when the superconducting gap opens at Tc, suggesting that electrons near the Fermi surface play an essential role in the mixed-valence physics of this system and that PuCoGa5 avoids a valence transition by entering the superconducting state. The lack of magnetism in PuCoGa5 has made it difficult to reconcile with most other heavy-fermion superconductors, where superconductivity is generally believed to be mediated by magnetic fluctuations. Our observations suggest that valence fluctuations play a critical role in the unusually high Tc of PuCoGa5.

  15. Avoided valence transition in a plutonium superconductor

    PubMed Central

    Ramshaw, B. J.; Shekhter, Arkady; McDonald, Ross D.; Betts, Jon B.; Mitchell, J. N.; Tobash, P. H.; Mielke, C. H.; Bauer, E. D.; Migliori, Albert

    2015-01-01

    The d and f electrons in correlated metals are often neither fully localized around their host nuclei nor fully itinerant. This localized/itinerant duality underlies the correlated electronic states of the high-Tc cuprate superconductors and the heavy-fermion intermetallics and is nowhere more apparent than in the 5f valence electrons of plutonium. Here, we report the full set of symmetry-resolved elastic moduli of PuCoGa5—the highest Tc superconductor of the heavy fermions (Tc = 18.5 K)—and find that the bulk modulus softens anomalously over a wide range in temperature above Tc. The elastic symmetry channel in which this softening occurs is characteristic of a valence instability—therefore, we identify the elastic softening with fluctuations of the plutonium 5f mixed-valence state. These valence fluctuations disappear when the superconducting gap opens at Tc, suggesting that electrons near the Fermi surface play an essential role in the mixed-valence physics of this system and that PuCoGa5 avoids a valence transition by entering the superconducting state. The lack of magnetism in PuCoGa5 has made it difficult to reconcile with most other heavy-fermion superconductors, where superconductivity is generally believed to be mediated by magnetic fluctuations. Our observations suggest that valence fluctuations play a critical role in the unusually high Tc of PuCoGa5. PMID:25737548

  16. A VB/MM view of the identity S(N)2 valence-bond state correlation diagram in aqueous solution.

    PubMed

    Sharir-Ivry, Avital; Shurki, Avital

    2008-12-18

    The valence-bond state correlation diagram (VBSCD), which was developed by Shaik and co-workers is an excellent tool to understand reactivity patterns in chemical reactions. The strength of the model is in its ability to describe the whole spectrum of reaction types and unify them under a single general paradigm. Moreover, it allows one to understand, conceptualize, and predict chemical reactivity in a general as well as specific manner. As such, VBSCD is a valuable model. The model has been largely tested on various systems in the gas phase both qualitatively and quantitatively. However, its application to reactions in solution was given less attention because of the difficulties to represent solvent reorganization and estimate non-equilibrium solvation effects, which, on the basis of the model, are expected to be fundamental. The recently developed valence-bond molecular mechanics (VB/MM) method overcomes these difficulties because it involves explicit solvent molecules and thus allows quantitative examination of these solvent effects. This work presents a study of the identity S(N)2 reaction X(-) + H(3)CX --> XCH(3) + X(-); (X = F, Cl, Br, I) in aqueous solution. The various parameters that form the VBSCD model are calculated and compared with the corresponding model's estimated values. A relatively good agreement between the calculated and estimated values is found. It is shown that when facing quantitative considerations, the picture may not be as simplistic as in the qualitative study; yet, the fundamental nature of the description is unaffected. This indicates that combined together, the VB/MM approach and the VBSCD model offer a very powerful tool to study reactions in complex systems and understand their reactivity patterns. PMID:18620378

  17. Valence State Driven Site Preference in the Quaternary Compound Ca5MgAgGe5: An Electron-Deficient Phase with Optimized Bonding

    SciTech Connect

    Ponou, Simeon; Lidin, Sven; Zhang, Yuemei; Miller, Gordon J.

    2014-04-18

    The quaternary phase Ca5Mg0.95Ag1.05(1)Ge5 (3) was synthesized by high-temperature solid-state techniques, and its crystal structure was determined by single-crystal diffraction methods in the orthorhombic space group Pnma – Wyckoff sequence c12 with a = 23.1481(4) Å, b = 4.4736(1) Å, c = 11.0128(2) Å, V = 1140.43(4) Å3, Z = 4. The crystal structure can be described as linear intergrowths of slabs cut from the CaGe (CrB-type) and the CaMGe (TiNiSi-type; M = Mg, Ag) structures. Hence, 3 is a hettotype of the hitherto missing n = 3 member of the structure series with the general formula R2+nT2X2+n, previously described with n = 1, 2, and 4. The member with n = 3 was predicted in the space group Cmcm – Wyckoff sequence f5c2. The experimental space group Pnma (in the nonstandard setting Pmcn) corresponds to a klassengleiche symmetry reduction of index two of the predicted space group Cmcm. This transition originates from the switching of one Ge and one Ag position in the TiNiSi-related slab, a process that triggers an uncoupling of each of the five 8f sites in Cmcm into two 4c sites in Pnma. The Mg/Ag site preference was investigated using VASP calculations and revealed a remarkable example of an intermetallic compound for which the electrostatic valency principle is a critical structure-directing force. The compound is deficient by one valence electron according to the Zintl concept, but LMTO electronic structure calculations indicate electronic stabilization and overall bonding optimization in the polyanionic network. Other stability factors beyond the Zintl concept that may account for the electronic stabilization are discussed.

  18. Comparative Planetary Mineralogy: Valence State Partitioning of Cr, Fe, Ti, and V Among Crystallographic Sites in Olivine, Pyroxene, and Spinel from Planetary Basalts

    NASA Technical Reports Server (NTRS)

    Papike, J. J.; Karner, J. M.; Shearer, C. K.

    2005-01-01

    We have considered the valence-state partitioning of Cr, Fe, Ti, and V over crystallographic sites in olivine, pyroxene, and spinel from planetary basalts. The sites that accommodate these cations are the M2 site (6-8 coordinated) and M1 site (6 coordinated) in pyroxene, the M2 site (6-8 coordinated) and M1 site (6 coordinated) in olivine, and the tetrahedral and octahedral sites in spinel. The samples we studied are basalts from Earth, Moon, and Mars, which have fO2 conditions that range from IW-2 (Moon) to IW+6 (Earth) with Mars somewhere between at IW to IW+2. In this range of fO2 the significant elemental valences are (from low to high fO2) Ti4+, V3+, Fe2+, Cr2+, Cr3+, V3+, V4+, and Fe3+. V2+ and Ti3+ play a minor role in the phases considered for the Moon, and are probably in very low concentrations. V5+ plays a minor role in these phases in terrestrial basalts because it is probably in lower abundance than V4+ and it has an ionic radii that is so small (0.054 nm, 6- coordinated,[1]) that it is almost at the lower limit for octahedral coordination. The role of Cr2+ in the Moon is significant, as Sutton et al. [2] found that lunar olivine contains mostly Cr2+ while coexisting pyroxene contains mostly Cr3+. Hanson one vacancy only accommodates one V4+. Thus more vacancies are required in V4+ substitutions into olivine. In the Moon V3+ is much more abundant than V4+ [7, 8]. Thus in lunar chromite V3+ follows Cr3+, whereas in Earth V4+ (which is much greater in abundance than V3+) follows Ti4+ (eg in ulv spinel). We could go on in this vein for some time but space limitations do not permit us to do so.

  19. Medical 3D Printing for the Radiologist.

    PubMed

    Mitsouras, Dimitris; Liacouras, Peter; Imanzadeh, Amir; Giannopoulos, Andreas A; Cai, Tianrun; Kumamaru, Kanako K; George, Elizabeth; Wake, Nicole; Caterson, Edward J; Pomahac, Bohdan; Ho, Vincent B; Grant, Gerald T; Rybicki, Frank J

    2015-01-01

    While use of advanced visualization in radiology is instrumental in diagnosis and communication with referring clinicians, there is an unmet need to render Digital Imaging and Communications in Medicine (DICOM) images as three-dimensional (3D) printed models capable of providing both tactile feedback and tangible depth information about anatomic and pathologic states. Three-dimensional printed models, already entrenched in the nonmedical sciences, are rapidly being embraced in medicine as well as in the lay community. Incorporating 3D printing from images generated and interpreted by radiologists presents particular challenges, including training, materials and equipment, and guidelines. The overall costs of a 3D printing laboratory must be balanced by the clinical benefits. It is expected that the number of 3D-printed models generated from DICOM images for planning interventions and fabricating implants will grow exponentially. Radiologists should at a minimum be familiar with 3D printing as it relates to their field, including types of 3D printing technologies and materials used to create 3D-printed anatomic models, published applications of models to date, and clinical benefits in radiology. Online supplemental material is available for this article.

  20. Medical 3D Printing for the Radiologist.

    PubMed

    Mitsouras, Dimitris; Liacouras, Peter; Imanzadeh, Amir; Giannopoulos, Andreas A; Cai, Tianrun; Kumamaru, Kanako K; George, Elizabeth; Wake, Nicole; Caterson, Edward J; Pomahac, Bohdan; Ho, Vincent B; Grant, Gerald T; Rybicki, Frank J

    2015-01-01

    While use of advanced visualization in radiology is instrumental in diagnosis and communication with referring clinicians, there is an unmet need to render Digital Imaging and Communications in Medicine (DICOM) images as three-dimensional (3D) printed models capable of providing both tactile feedback and tangible depth information about anatomic and pathologic states. Three-dimensional printed models, already entrenched in the nonmedical sciences, are rapidly being embraced in medicine as well as in the lay community. Incorporating 3D printing from images generated and interpreted by radiologists presents particular challenges, including training, materials and equipment, and guidelines. The overall costs of a 3D printing laboratory must be balanced by the clinical benefits. It is expected that the number of 3D-printed models generated from DICOM images for planning interventions and fabricating implants will grow exponentially. Radiologists should at a minimum be familiar with 3D printing as it relates to their field, including types of 3D printing technologies and materials used to create 3D-printed anatomic models, published applications of models to date, and clinical benefits in radiology. Online supplemental material is available for this article. PMID:26562233

  1. Medical 3D Printing for the Radiologist

    PubMed Central

    Mitsouras, Dimitris; Liacouras, Peter; Imanzadeh, Amir; Giannopoulos, Andreas A.; Cai, Tianrun; Kumamaru, Kanako K.; George, Elizabeth; Wake, Nicole; Caterson, Edward J.; Pomahac, Bohdan; Ho, Vincent B.; Grant, Gerald T.

    2015-01-01

    While use of advanced visualization in radiology is instrumental in diagnosis and communication with referring clinicians, there is an unmet need to render Digital Imaging and Communications in Medicine (DICOM) images as three-dimensional (3D) printed models capable of providing both tactile feedback and tangible depth information about anatomic and pathologic states. Three-dimensional printed models, already entrenched in the nonmedical sciences, are rapidly being embraced in medicine as well as in the lay community. Incorporating 3D printing from images generated and interpreted by radiologists presents particular challenges, including training, materials and equipment, and guidelines. The overall costs of a 3D printing laboratory must be balanced by the clinical benefits. It is expected that the number of 3D-printed models generated from DICOM images for planning interventions and fabricating implants will grow exponentially. Radiologists should at a minimum be familiar with 3D printing as it relates to their field, including types of 3D printing technologies and materials used to create 3D-printed anatomic models, published applications of models to date, and clinical benefits in radiology. Online supplemental material is available for this article. ©RSNA, 2015 PMID:26562233

  2. Stereodynamics and outer valence ionic States of ferrocene in collisional ionization with a He*(2(3)S) metastable atom by two-dimensional penning ionization electron spectroscopy.

    PubMed

    Kishimoto, Naoki; Ohno, Koichi

    2009-01-22

    Outer valence ionic states of ferrocene were investigated by means of Penning ionization electron spectroscopy upon collision with metastable He*(2(3)S) excited atoms. By two-dimensional measurement combining electron spectroscopy and collision-energy-resolved technique of the metastable atomic beam, ionic-state-resolved measurements of collision energy dependence of partial Penning ionization cross sections (CEDPICS) were carried out. Since the partial Penning ionization cross sections can be connected with spatial extension of corresponding molecular orbitals (MOs) outside the boundary surface for the collision with He* atoms, different slope values of CEDPICS were related with stereodynamics in Penning ionization as well as anisotropic interaction around the ionization region: attractive interaction around ligand pi orbitals and repulsive interaction around ligand sigma orbtials and the metal atom. The observed negative collision energy dependence of ionization cross sections for the first ((2)E(2)') and second ((2)A(1)') ionic states was consistent with configuration interactions suggested by ab initio MO calculations [J. Chem. Phys. 2002, 117, 6533], which is due to the strong electron correlation effects beyond the one-electron MO description.

  3. Effect of heme iron valence state on the conformation of cytochrome c and its association with membrane interfaces. A CD and EPR investigation.

    PubMed

    Nantes, I L; Zucchi, M R; Nascimento, O R; Faljoni-Alario, A

    2001-01-01

    Recently cytochrome c has been mentioned as an important mediator in the events of cellular oxidative stress and apoptosis. To investigate the influence of charged interfaces on the conformation of cytochrome c, the CD and magnetic circular dichroic behavior of ferric and ferrous cytochrome c in homogeneous medium and in phosphatidylcholine/phosphatidylethanolamine/cardiolipin and dicetylphosphate liposomes was studied in the 300-600 and 200-320 nm wavelength region. EPR spectra demonstrate that the association of cytochrome c with membranes promotes alterations of the crystal field symmetry and spin state of the heme Fe(3+). The studies also include the effect of P(i), NaCl, and CaCl(2). Magnetic circular dichroism and CD results show that the interaction of both ferrous and ferric cytochrome c with charged interfaces promotes conformational changes in the alpha-helix content, tertiary structure, and heme iron spin state. Moreover, the association of cytochrome c with different liposomes is sensitive to the heme iron valence state. The more effective association with membranes occurs with ferrous cytochrome c. Dicetylphosphate liposomes, as a negatively charged membrane model, promoted a more pronounced conformational modification in the cytochrome c structure. A decrease in the lipid/protein association is detected in the presence of increasing amounts of CaCl(2), NaCl, and P(i), in response to the increase of the ionic strength. PMID:11027687

  4. Verification of Long Period Surface Waves from Ambient Noise and Its Application in Constructing 3D Shear Wave Structure of Lithosphere in United States

    NASA Astrophysics Data System (ADS)

    Xie, J.; Yang, Y.; Ni, S.; Zhao, K.

    2015-12-01

    In the past decade, ambient noise tomography (ANT) has become an estimated method to construct the earth's interior structures thanks to its advantage in extracting surface waves from cross-correlations of ambient noise without using earthquake data. However, most of previous ambient noise tomography studies concentrate on short and intermediate periods (<50sec) due to the dominant energy of the microseism at these periods. Studies of long period surface waves from cross-correlation of ambient noise are limited. In this study, we verify the accuracy of the long period (50-250sec) surface wave (Rayleigh wave) from ambient noise by comparing both dispersion curves and seismic waveforms from ambient noise with those from earthquake records quantitatively. After that, we calculate vertical-vertical cross-correlation functions among more than1800 USArray Transportable Array stations and extract high quality interstation phase velocity dispersion curves from them at 10-200 sec periods. Then, we adopt a finite frequency ambient noise tomography method based on Born approximation to obtain high resolution phase velocity maps using the obtained dispersion measurements at 10-150 sec periods. Afterward, we extract local dispersion curves from these dispersion maps and invert them for 1D shear wave velocity profiles at individual grids using a Bayesian Monte Carlo method. Finally, a 3D shear velocity model is constructed by assembling all the 1D Vs profiles. Our 3D model is overall similar to other models constructed using earthquake surface waves and body waves. In summary, we demonstrate that the long period surface waves can be extracted from ambient noise, and the long period dispersion measurements from ambient noise are as accurate as those from earthquake data and can be used to construct 3D lithospheric structure from surface down to lithosphere/asthenosphere depths.

  5. Surface- and bulk-sensitive x-ray absorption study of the valence states of Mn and Co ions in Zn1-2xMnxCoxO nanoparticles

    NASA Astrophysics Data System (ADS)

    Kataoka, T.; Yamazaki, Y.; Sakamoto, Y.; Fujimori, A.; Chang, F.-H.; Lin, H.-J.; Huang, D. J.; Chen, C. T.; Tanaka, A.; Mandal, S. K.; Nath, T. K.; Karmakar, D.; Dasgupta, I.

    2010-06-01

    We have performed x-ray absorption spectroscopy (XAS) measurements on Zn1-2xMnxCoxO nanoparticles. From the XAS results, it seems that the Mn and Co ions are in a mixed-valence (2+, 3+, and 4+) state and the relative concentrations of the high-valence (3+ and 4+) Mn and Co ions are higher in the surface region than in the deep core region. We suggest that this is a distinct trend of nanoparticle diluted magnetic semiconductor (DMS) unlike the case of DMS in film and bulk forms, where the transition-metal ions are expected to be 2+.

  6. Tailoring copper valence states in CuOδ/γ-Al2O3 catalysts by an in situ technique induced superior catalytic performance for simultaneous elimination of NO and CO.

    PubMed

    Yao, Xiaojiang; Gao, Fei; Cao, Yuan; Tang, Changjin; Deng, Yu; Dong, Lin; Chen, Yi

    2013-09-28

    An in situ technique is employed to tailor the valence states of copper in CuOδ/γ-Al2O3 catalysts with the purpose of inducing superior catalytic performance for simultaneous elimination of NO and CO. The catalyst with zero-valent copper exhibits excellent catalytic performance, which is comparable with the conventional supported noble-metal catalysts. PMID:23925070

  7. Spin polarization and magnetic dichroism in photoemission from core and valence states in localized magnetic systems. IV. Core-hole polarization in resonant photoemission

    NASA Astrophysics Data System (ADS)

    van der Laan, Gerrit; Thole, B. T.

    1995-12-01

    A simple theory is presented for core-hole polarization probed by resonant photoemission in a two-steps approximation. After excitation from a core level to the valence shell, the core hole decays into two shallower core holes under emission of an electron. The nonspherical core hole and the final state selected cause a specific angle and spin distribution of the emitted electron. The experiment is characterized by the ground-state moments, the polarization of the light, and the spin and angular distribution of the emitted electron. The intensity is a sum over ground-state expectation values of tensor operators times the probability to create a polarized core hole using polarized light, times the probability for decay of such a core hole into the final state. We give general expressions for the angle- and spin-dependent intensities in various regimes of Coulomb and spin-orbit interaction: LS, LSJ, and jjJ coupling. The core-polarization analysis, which generalizes the use of sum rules in x-ray absorption spectroscopy where the integrated peak intensities give ground-state expectation values of the spin and orbital moment operators, makes it possible to measure different linear combinations of these operators. As an application the 2p3/23p3p decay in ferromagnetic nickel is calculated using Hartree-Fock values for the radial matrix elements and phase factors, and compared with experiment, the dichroism is smaller in the 3P final state but stronger in the 1D, 1S peak.

  8. First observation of high-spin states in {sup 214}Po: Probing the valence space beyond {sup 208}Pb

    SciTech Connect

    Astier, Alain; Porquet, Marie-Genevieve

    2011-01-15

    Excited states in {sup 214}Po have been populated using the {sup 18}O + {sup 208}Pb reaction at 85-MeV beam energy and studied with the Euroball IV {gamma}-multidetector array. The level scheme has been built up to {approx}2.7-MeV excitation energy and spin I=12({h_bar}/2{pi}) from the triple-{gamma} coincidence data. Spin and parity values of most of the observed states have been assigned from the {gamma}-angular properties. The configurations of the yrast states are discussed using results of empirical shell-model calculations and by analogy with the neighboring nuclei. The {sup 214}Po level scheme established in this work constitutes an important step for the determination of the effective nucleon-nucleon interactions beyond N=126.

  9. 3D Elevation Program—Virtual USA in 3D

    USGS Publications Warehouse

    Lukas, Vicki; Stoker, J.M.

    2016-01-01

    The U.S. Geological Survey (USGS) 3D Elevation Program (3DEP) uses a laser system called ‘lidar’ (light detection and ranging) to create a virtual reality map of the Nation that is very accurate. 3D maps have many uses with new uses being discovered all the time.  

  10. 3D Elevation Program—Virtual USA in 3D

    USGS Publications Warehouse

    Lukas, Vicki; Stoker, J.M.

    2016-04-14

    The U.S. Geological Survey (USGS) 3D Elevation Program (3DEP) uses a laser system called ‘lidar’ (light detection and ranging) to create a virtual reality map of the Nation that is very accurate. 3D maps have many uses with new uses being discovered all the time.  

  11. BEAMS3D Neutral Beam Injection Model

    NASA Astrophysics Data System (ADS)

    McMillan, Matthew; Lazerson, Samuel A.

    2014-09-01

    With the advent of applied 3D fields in Tokamaks and modern high performance stellarators, a need has arisen to address non-axisymmetric effects on neutral beam heating and fueling. We report on the development of a fully 3D neutral beam injection (NBI) model, BEAMS3D, which addresses this need by coupling 3D equilibria to a guiding center code capable of modeling neutral and charged particle trajectories across the separatrix and into the plasma core. Ionization, neutralization, charge-exchange, viscous slowing down, and pitch angle scattering are modeled with the ADAS atomic physics database. Elementary benchmark calculations are presented to verify the collisionless particle orbits, NBI model, frictional drag, and pitch angle scattering effects. A calculation of neutral beam heating in the NCSX device is performed, highlighting the capability of the code to handle 3D magnetic fields. Notice: this manuscript has been authored by Princeton University under Contract Number DE-AC02-09CH11466 with the US Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes.

  12. Alignment of valence photoemission, x-ray absorption, and substrate density of states for an adsorbate on a semiconductor surface

    NASA Astrophysics Data System (ADS)

    Schnadt, J.; O'Shea, J. N.; Patthey, L.; Krempaský, J.; Mårtensson, N.; Brühwiler, P. A.

    2003-06-01

    A method for determining the placement of x-ray absorption data into an experimental density of states for an adsorbate-semiconductor system is motivated and illustrated with the cases of bi-isonicotinic acid, isonicotinic acid, and benzoic acid on rutile TiO2(110). Special attention is paid to experimental aspects, as well as the role of Z+1 effects and the choice of reference level.

  13. Market study: 3-D eyetracker

    NASA Technical Reports Server (NTRS)

    1977-01-01

    A market study of a proposed version of a 3-D eyetracker for initial use at NASA's Ames Research Center was made. The commercialization potential of a simplified, less expensive 3-D eyetracker was ascertained. Primary focus on present and potential users of eyetrackers, as well as present and potential manufacturers has provided an effective means of analyzing the prospects for commercialization.

  14. 3D World Building System

    ScienceCinema

    None

    2016-07-12

    This video provides an overview of the Sandia National Laboratories developed 3-D World Model Building capability that provides users with an immersive, texture rich 3-D model of their environment in minutes using a laptop and color and depth camera.

  15. 3D World Building System

    SciTech Connect

    2013-10-30

    This video provides an overview of the Sandia National Laboratories developed 3-D World Model Building capability that provides users with an immersive, texture rich 3-D model of their environment in minutes using a laptop and color and depth camera.

  16. LLNL-Earth3D

    SciTech Connect

    2013-10-01

    Earth3D is a computer code designed to allow fast calculation of seismic rays and travel times through a 3D model of the Earth. LLNL is using this for earthquake location and global tomography efforts and such codes are of great interest to the Earth Science community.

  17. [3-D ultrasound in gastroenterology].

    PubMed

    Zoller, W G; Liess, H

    1994-06-01

    Three-dimensional (3D) sonography represents a development of noninvasive diagnostic imaging by real-time two-dimensional (2D) sonography. The use of transparent rotating scans, comparable to a block of glass, generates a 3D effect. The objective of the present study was to optimate 3D presentation of abdominal findings. Additional investigations were made with a new volumetric program to determine the volume of selected findings of the liver. The results were compared with the estimated volumes of 2D sonography and 2D computer tomography (CT). For the processing of 3D images, typical parameter constellations were found for the different findings, which facilitated processing of 3D images. In more than 75% of the cases examined we found an optimal 3D presentation of sonographic findings with respect to the evaluation criteria developed by us for the 3D imaging of processed data. Great differences were found for the estimated volumes of the findings of the liver concerning the three different techniques applied. 3D ultrasound represents a valuable method to judge morphological appearance in abdominal findings. The possibility of volumetric measurements enlarges its potential diagnostic significance. Further clinical investigations are necessary to find out if definite differentiation between benign and malign findings is possible.

  18. Euro3D Science Conference

    NASA Astrophysics Data System (ADS)

    Walsh, J. R.

    2004-02-01

    The Euro3D RTN is an EU funded Research Training Network to foster the exploitation of 3D spectroscopy in Europe. 3D spectroscopy is a general term for spectroscopy of an area of the sky and derives its name from its two spatial + one spectral dimensions. There are an increasing number of instruments which use integral field devices to achieve spectroscopy of an area of the sky, either using lens arrays, optical fibres or image slicers, to pack spectra of multiple pixels on the sky (``spaxels'') onto a 2D detector. On account of the large volume of data and the special methods required to reduce and analyse 3D data, there are only a few centres of expertise and these are mostly involved with instrument developments. There is a perceived lack of expertise in 3D spectroscopy spread though the astronomical community and its use in the armoury of the observational astronomer is viewed as being highly specialised. For precisely this reason the Euro3D RTN was proposed to train young researchers in this area and develop user tools to widen the experience with this particular type of data in Europe. The Euro3D RTN is coordinated by Martin M. Roth (Astrophysikalisches Institut Potsdam) and has been running since July 2002. The first Euro3D science conference was held in Cambridge, UK from 22 to 23 May 2003. The main emphasis of the conference was, in keeping with the RTN, to expose the work of the young post-docs who are funded by the RTN. In addition the team members from the eleven European institutes involved in Euro3D also presented instrumental and observational developments. The conference was organized by Andy Bunker and held at the Institute of Astronomy. There were over thirty participants and 26 talks covered the whole range of application of 3D techniques. The science ranged from Galactic planetary nebulae and globular clusters to kinematics of nearby galaxies out to objects at high redshift. Several talks were devoted to reporting recent observations with newly

  19. 3D printing in dentistry.

    PubMed

    Dawood, A; Marti Marti, B; Sauret-Jackson, V; Darwood, A

    2015-12-01

    3D printing has been hailed as a disruptive technology which will change manufacturing. Used in aerospace, defence, art and design, 3D printing is becoming a subject of great interest in surgery. The technology has a particular resonance with dentistry, and with advances in 3D imaging and modelling technologies such as cone beam computed tomography and intraoral scanning, and with the relatively long history of the use of CAD CAM technologies in dentistry, it will become of increasing importance. Uses of 3D printing include the production of drill guides for dental implants, the production of physical models for prosthodontics, orthodontics and surgery, the manufacture of dental, craniomaxillofacial and orthopaedic implants, and the fabrication of copings and frameworks for implant and dental restorations. This paper reviews the types of 3D printing technologies available and their various applications in dentistry and in maxillofacial surgery. PMID:26657435

  20. PLOT3D user's manual

    NASA Technical Reports Server (NTRS)

    Walatka, Pamela P.; Buning, Pieter G.; Pierce, Larry; Elson, Patricia A.

    1990-01-01

    PLOT3D is a computer graphics program designed to visualize the grids and solutions of computational fluid dynamics. Seventy-four functions are available. Versions are available for many systems. PLOT3D can handle multiple grids with a million or more grid points, and can produce varieties of model renderings, such as wireframe or flat shaded. Output from PLOT3D can be used in animation programs. The first part of this manual is a tutorial that takes the reader, keystroke by keystroke, through a PLOT3D session. The second part of the manual contains reference chapters, including the helpfile, data file formats, advice on changing PLOT3D, and sample command files.

  1. 3D printing in dentistry.

    PubMed

    Dawood, A; Marti Marti, B; Sauret-Jackson, V; Darwood, A

    2015-12-01

    3D printing has been hailed as a disruptive technology which will change manufacturing. Used in aerospace, defence, art and design, 3D printing is becoming a subject of great interest in surgery. The technology has a particular resonance with dentistry, and with advances in 3D imaging and modelling technologies such as cone beam computed tomography and intraoral scanning, and with the relatively long history of the use of CAD CAM technologies in dentistry, it will become of increasing importance. Uses of 3D printing include the production of drill guides for dental implants, the production of physical models for prosthodontics, orthodontics and surgery, the manufacture of dental, craniomaxillofacial and orthopaedic implants, and the fabrication of copings and frameworks for implant and dental restorations. This paper reviews the types of 3D printing technologies available and their various applications in dentistry and in maxillofacial surgery.

  2. PLOT3D/AMES, APOLLO UNIX VERSION USING GMR3D (WITHOUT TURB3D)

    NASA Technical Reports Server (NTRS)

    Buning, P.

    1994-01-01

    PLOT3D is an interactive graphics program designed to help scientists visualize computational fluid dynamics (CFD) grids and solutions. Today, supercomputers and CFD algorithms can provide scientists with simulations of such highly complex phenomena that obtaining an understanding of the simulations has become a major problem. Tools which help the scientist visualize the simulations can be of tremendous aid. PLOT3D/AMES offers more functions and features, and has been adapted for more types of computers than any other CFD graphics program. Version 3.6b+ is supported for five computers and graphic libraries. Using PLOT3D, CFD physicists can view their computational models from any angle, observing the physics of problems and the quality of solutions. As an aid in designing aircraft, for example, PLOT3D's interactive computer graphics can show vortices, temperature, reverse flow, pressure, and dozens of other characteristics of air flow during flight. As critical areas become obvious, they can easily be studied more closely using a finer grid. PLOT3D is part of a computational fluid dynamics software cycle. First, a program such as 3DGRAPE (ARC-12620) helps the scientist generate computational grids to model an object and its surrounding space. Once the grids have been designed and parameters such as the angle of attack, Mach number, and Reynolds number have been specified, a "flow-solver" program such as INS3D (ARC-11794 or COS-10019) solves the system of equations governing fluid flow, usually on a supercomputer. Grids sometimes have as many as two million points, and the "flow-solver" produces a solution file which contains density, x- y- and z-momentum, and stagnation energy for each grid point. With such a solution file and a grid file containing up to 50 grids as input, PLOT3D can calculate and graphically display any one of 74 functions, including shock waves, surface pressure, velocity vectors, and particle traces. PLOT3D's 74 functions are organized into

  3. PLOT3D/AMES, APOLLO UNIX VERSION USING GMR3D (WITH TURB3D)

    NASA Technical Reports Server (NTRS)

    Buning, P.

    1994-01-01

    PLOT3D is an interactive graphics program designed to help scientists visualize computational fluid dynamics (CFD) grids and solutions. Today, supercomputers and CFD algorithms can provide scientists with simulations of such highly complex phenomena that obtaining an understanding of the simulations has become a major problem. Tools which help the scientist visualize the simulations can be of tremendous aid. PLOT3D/AMES offers more functions and features, and has been adapted for more types of computers than any other CFD graphics program. Version 3.6b+ is supported for five computers and graphic libraries. Using PLOT3D, CFD physicists can view their computational models from any angle, observing the physics of problems and the quality of solutions. As an aid in designing aircraft, for example, PLOT3D's interactive computer graphics can show vortices, temperature, reverse flow, pressure, and dozens of other characteristics of air flow during flight. As critical areas become obvious, they can easily be studied more closely using a finer grid. PLOT3D is part of a computational fluid dynamics software cycle. First, a program such as 3DGRAPE (ARC-12620) helps the scientist generate computational grids to model an object and its surrounding space. Once the grids have been designed and parameters such as the angle of attack, Mach number, and Reynolds number have been specified, a "flow-solver" program such as INS3D (ARC-11794 or COS-10019) solves the system of equations governing fluid flow, usually on a supercomputer. Grids sometimes have as many as two million points, and the "flow-solver" produces a solution file which contains density, x- y- and z-momentum, and stagnation energy for each grid point. With such a solution file and a grid file containing up to 50 grids as input, PLOT3D can calculate and graphically display any one of 74 functions, including shock waves, surface pressure, velocity vectors, and particle traces. PLOT3D's 74 functions are organized into

  4. Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations.

    PubMed

    Śmiałek, M A; Łabuda, M; Guthmuller, J; Hoffmann, S V; Jones, N C; MacDonald, M A; Zuin, L; Mason, N J; Limão-Vieira, P

    2015-08-13

    The highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5-10.7 eV (275.5-118.0 nm) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of isobutyl formate and are compared with a newly recorded photoelectron spectrum (from 9.0 to 27.0 eV). The value of the first ionization energy was determined to be 10.508 eV (adiabatic) and 10.837 eV (vertical). New vibrational structure is observed in the first photoelectron band, predominantly resulting from C-O and C═O stretches of the molecule. The photoabsorption cross sections have been used to calculate the photolysis lifetime of isobutyl formate in the upper stratosphere (20-50 km), indicating that the hydroxyl radical processes will be the main loss process for isobutyl formate.

  5. Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations.

    PubMed

    Śmiałek, M A; Łabuda, M; Guthmuller, J; Hoffmann, S V; Jones, N C; MacDonald, M A; Zuin, L; Mason, N J; Limão-Vieira, P

    2015-08-13

    The highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5-10.7 eV (275.5-118.0 nm) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of isobutyl formate and are compared with a newly recorded photoelectron spectrum (from 9.0 to 27.0 eV). The value of the first ionization energy was determined to be 10.508 eV (adiabatic) and 10.837 eV (vertical). New vibrational structure is observed in the first photoelectron band, predominantly resulting from C-O and C═O stretches of the molecule. The photoabsorption cross sections have been used to calculate the photolysis lifetime of isobutyl formate in the upper stratosphere (20-50 km), indicating that the hydroxyl radical processes will be the main loss process for isobutyl formate. PMID:26176891

  6. The importance of 3D dosimetry

    NASA Astrophysics Data System (ADS)

    Low, Daniel

    2015-01-01

    Radiation therapy has been getting progressively more complex for the past 20 years. Early radiation therapy techniques needed only basic dosimetry equipment; motorized water phantoms, ionization chambers, and basic radiographic film techniques. As intensity modulated radiation therapy and image guided therapy came into widespread practice, medical physicists were challenged with developing effective and efficient dose measurement techniques. The complex 3-dimensional (3D) nature of the dose distributions that were being delivered demanded the development of more quantitative and more thorough methods for dose measurement. The quality assurance vendors developed a wide array of multidetector arrays that have been enormously useful for measuring and characterizing dose distributions, and these have been made especially useful with the advent of 3D dose calculation systems based on the array measurements, as well as measurements made using film and portal imagers. Other vendors have been providing 3D calculations based on data from the linear accelerator or the record and verify system, providing thorough evaluation of the dose but lacking quality assurance (QA) of the dose delivery process, including machine calibration. The current state of 3D dosimetry is one of a state of flux. The vendors and professional associations are trying to determine the optimal balance between thorough QA, labor efficiency, and quantitation. This balance will take some time to reach, but a necessary component will be the 3D measurement and independent calculation of delivered radiation therapy dose distributions.

  7. Tunable SrAl2Si2O8: Eu phosphor prepared in air via valence state-controlled means

    NASA Astrophysics Data System (ADS)

    Chen, Jian; Liu, Yangai; Liu, Haikun; Ding, Hao; Fang, Minghao; Huang, Zhaohui

    2015-04-01

    SrAl2Si2O8: xEu (x = 0.5-8%) phosphors were prepared by the high-temperature solid-state reaction in air atmosphere. The phenomenon of Eu2+/Eu3+ coexistence was observed and the color of the SrAl2Si2O8: xEu phosphor could shift from light pink to blue by controllable and reproducible means. Photoluminescence (PL), excitation (PLE) spectra, X-ray photoelectron spectroscopy (XPS), and the fluorescence decay curves were employed to detect the presence of Eu2+ and Eu3+ ions in the compound. Under ultraviolet excitation, the broad band emission peaked at 410 nm originated from the transition of 4f65d-4f7 from Eu2+ and narrow band emissions peaked at 591 nm, 614 nm, 655 nm, and 703 nm are derived from the 4f-4f transition of Eu3+ ions, although the Eu3+ precursors were employed. The reduction mechanism from Eu3+ to Eu2+ in this compound was discussed in detail and verified by photoluminescence properties through changing the addition amount of Eu, temperature rise and holding time.

  8. Unassisted 3D camera calibration

    NASA Astrophysics Data System (ADS)

    Atanassov, Kalin; Ramachandra, Vikas; Nash, James; Goma, Sergio R.

    2012-03-01

    With the rapid growth of 3D technology, 3D image capture has become a critical part of the 3D feature set on mobile phones. 3D image quality is affected by the scene geometry as well as on-the-device processing. An automatic 3D system usually assumes known camera poses accomplished by factory calibration using a special chart. In real life settings, pose parameters estimated by factory calibration can be negatively impacted by movements of the lens barrel due to shaking, focusing, or camera drop. If any of these factors displaces the optical axes of either or both cameras, vertical disparity might exceed the maximum tolerable margin and the 3D user may experience eye strain or headaches. To make 3D capture more practical, one needs to consider unassisted (on arbitrary scenes) calibration. In this paper, we propose an algorithm that relies on detection and matching of keypoints between left and right images. Frames containing erroneous matches, along with frames with insufficiently rich keypoint constellations, are detected and discarded. Roll, pitch yaw , and scale differences between left and right frames are then estimated. The algorithm performance is evaluated in terms of the remaining vertical disparity as compared to the maximum tolerable vertical disparity.

  9. Proton-detected 3D (15)N/(1)H/(1)H isotropic/anisotropic/isotropic chemical shift correlation solid-state NMR at 70kHz MAS.

    PubMed

    Pandey, Manoj Kumar; Yarava, Jayasubba Reddy; Zhang, Rongchun; Ramamoorthy, Ayyalusamy; Nishiyama, Yusuke

    2016-01-01

    Chemical shift anisotropy (CSA) tensors offer a wealth of information for structural and dynamics studies of a variety of chemical and biological systems. In particular, CSA of amide protons can provide piercing insights into hydrogen-bonding interactions that vary with the backbone conformation of a protein and dynamics. However, the narrow span of amide proton resonances makes it very difficult to measure (1)H CSAs of proteins even by using the recently proposed 2D (1)H/(1)H anisotropic/isotropic chemical shift (CSA/CS) correlation technique. Such difficulties due to overlapping proton resonances can in general be overcome by utilizing the broad span of isotropic chemical shifts of low-gamma nuclei like (15)N. In this context, we demonstrate a proton-detected 3D (15)N/(1)H/(1)H CS/CSA/CS correlation experiment at fast MAS frequency (70kHz) to measure (1)H CSA values of unresolved amide protons of N-acetyl-(15)N-l-valyl-(15)N-l-leucine (NAVL).

  10. 3D Kitaev spin liquids

    NASA Astrophysics Data System (ADS)

    Hermanns, Maria

    The Kitaev honeycomb model has become one of the archetypal spin models exhibiting topological phases of matter, where the magnetic moments fractionalize into Majorana fermions interacting with a Z2 gauge field. In this talk, we discuss generalizations of this model to three-dimensional lattice structures. Our main focus is the metallic state that the emergent Majorana fermions form. In particular, we discuss the relation of the nature of this Majorana metal to the details of the underlying lattice structure. Besides (almost) conventional metals with a Majorana Fermi surface, one also finds various realizations of Dirac semi-metals, where the gapless modes form Fermi lines or even Weyl nodes. We introduce a general classification of these gapless quantum spin liquids using projective symmetry analysis. Furthermore, we briefly outline why these Majorana metals in 3D Kitaev systems provide an even richer variety of Dirac and Weyl phases than possible for electronic matter and comment on possible experimental signatures. Work done in collaboration with Kevin O'Brien and Simon Trebst.

  11. Affective SSVEP BCI to effectively control 3D objects by using a prism array-based display

    NASA Astrophysics Data System (ADS)

    Mun, Sungchul; Park, Min-Chul

    2014-06-01

    3D objects with depth information can provide many benefits to users in education, surgery, and interactions. In particular, many studies have been done to enhance sense of reality in 3D interaction. Viewing and controlling stereoscopic 3D objects with crossed or uncrossed disparities, however, can cause visual fatigue due to the vergenceaccommodation conflict generally accepted in 3D research fields. In order to avoid the vergence-accommodation mismatch and provide a strong sense of presence to users, we apply a prism array-based display to presenting 3D objects. Emotional pictures were used as visual stimuli in control panels to increase information transfer rate and reduce false positives in controlling 3D objects. Involuntarily motivated selective attention by affective mechanism can enhance steady-state visually evoked potential (SSVEP) amplitude and lead to increased interaction efficiency. More attentional resources are allocated to affective pictures with high valence and arousal levels than to normal visual stimuli such as white-and-black oscillating squares and checkerboards. Among representative BCI control components (i.e., eventrelated potentials (ERP), event-related (de)synchronization (ERD/ERS), and SSVEP), SSVEP-based BCI was chosen in the following reasons. It shows high information transfer rates and takes a few minutes for users to control BCI system while few electrodes are required for obtaining reliable brainwave signals enough to capture users' intention. The proposed BCI methods are expected to enhance sense of reality in 3D space without causing critical visual fatigue to occur. In addition, people who are very susceptible to (auto) stereoscopic 3D may be able to use the affective BCI.

  12. Valence-band ordering and magneto-optic exciton fine structure in ZnO

    NASA Astrophysics Data System (ADS)

    Lambrecht, Walter R.; Rodina, Anna V.; Limpijumnong, Sukit; Segall, B.; Meyer, Bruno K.

    2002-02-01

    Using first-principles linear muffin-tin orbital density functional band structure calculations, the ordering of the states in the wurtzite ZnO valence-band maximum, split by crystal-field and spin-orbit coupling effects, is found to be Γ7(5)>Γ9(5)>Γ7(1), in which the number in parentheses indicates the parent state without spin-orbit coupling. This results from the negative spin-orbit splitting, which in turn is due to the participation of the Zn 3d band. The result is found to be robust even when effects beyond the local density approximation on the Zn 3d band position are included. Using a Kohn-Luttinger model parametrized by our first-principles calculations, it is furthermore shown that the binding energies of the excitons primarily derived from each valence band differ by less than the valence-band splittings even when interband coupling effects are included. The binding energies of n=2 and n=1 excitons, however, are not in a simple 1/4 ratio. Our results are shown to be in good agreement with the recent magneto-optical experimental data by Reynolds et al. [Phys. Rev. B 60, 2340 (1999)], in spite of the fact that on the basis of these data these authors claimed that the valence-band maximum would have Γ9 symmetry. The differences between our and Reynolds' analysis of the data are discussed and arise from the sign of the Landé g factor for holes, which is here found to be negative for the upper Γ7 band.

  13. Multi-view and 3D deformable part models.

    PubMed

    Pepik, Bojan; Stark, Michael; Gehler, Peter; Schiele, Bernt

    2015-11-01

    As objects are inherently 3D, they have been modeled in 3D in the early days of computer vision. Due to the ambiguities arising from mapping 2D features to 3D models, 3D object representations have been neglected and 2D feature-based models are the predominant paradigm in object detection nowadays. While such models have achieved outstanding bounding box detection performance, they come with limited expressiveness, as they are clearly limited in their capability of reasoning about 3D shape or viewpoints. In this work, we bring the worlds of 3D and 2D object representations closer, by building an object detector which leverages the expressive power of 3D object representations while at the same time can be robustly matched to image evidence. To that end, we gradually extend the successful deformable part model [1] to include viewpoint information and part-level 3D geometry information, resulting in several different models with different level of expressiveness. We end up with a 3D object model, consisting of multiple object parts represented in 3D and a continuous appearance model. We experimentally verify that our models, while providing richer object hypotheses than the 2D object models, provide consistently better joint object localization and viewpoint estimation than the state-of-the-art multi-view and 3D object detectors on various benchmarks (KITTI [2] , 3D object classes [3] , Pascal3D+ [4] , Pascal VOC 2007 [5] , EPFL multi-view cars[6] ). PMID:26440264

  14. Impact of cation-based localized electronic states on the conduction and valence band structure of Al{sub 1−x}In{sub x}N alloys

    SciTech Connect

    Schulz, S.; Caro, M. A.; O'Reilly, E. P.

    2014-04-28

    We demonstrate that cation-related localized states strongly perturb the band structure of Al{sub 1−x}In{sub x}N leading to a strong band gap bowing at low In content. Our first-principles calculations show that In-related localized states are formed both in the conduction and the valence band in Al{sub 1−x}In{sub x}N for low In composition, x, and that these localized states dominate the evolution of the band structure with increasing x. Therefore, the commonly used assumption of a single composition-independent bowing parameter breaks down when describing the evolution both of the conduction and of the valence band edge in Al{sub 1−x}In{sub x}N.

  15. Generalized valence bond description of the ground states (X(1)Σg(+)) of homonuclear pnictogen diatomic molecules: N2, P2, and As2.

    PubMed

    Xu, Lu T; Dunning, Thom H

    2015-06-01

    The ground state, X1Σg+, of N2 is a textbook example of a molecule with a triple bond consisting of one σ and two π bonds. This assignment, which is usually rationalized using molecular orbital (MO) theory, implicitly assumes that the spins of the three pairs of electrons involved in the bonds are singlet-coupled (perfect pairing). However, for a six-electron singlet state, there are five distinct ways to couple the electron spins. The generalized valence bond (GVB) wave function lifts this restriction, including all of the five spin functions for the six electrons involved in the bond. For N2, we find that the perfect pairing spin function is indeed dominant at Re but that it becomes progressively less so from N2 to P2 and As2. Although the perfect pairing spin function is still the most important spin function in P2, the importance of a quasi-atomic spin function, which singlet couples the spins of the electrons in the σ orbitals while high spin coupling those of the electrons in the π orbitals on each center, has significantly increased relative to N2 and, in As2, the perfect pairing and quasi-atomic spin couplings are on essentially the same footing. This change in the spin coupling of the electrons in the bonding orbitals down the periodic table may contribute to the rather dramatic decrease in the strengths of the Pn2 bonds from N2 to As2 as well as in the increase in their chemical reactivity and should be taken into account in more detailed analyses of the bond energies in these species. We also compare the spin coupling in N2 with that in C2, where the quasi-atomic spin coupling dominants around Re. PMID:26575549

  16. Spatially resolved 3D noise

    NASA Astrophysics Data System (ADS)

    Haefner, David P.; Preece, Bradley L.; Doe, Joshua M.; Burks, Stephen D.

    2016-05-01

    When evaluated with a spatially uniform irradiance, an imaging sensor exhibits both spatial and temporal variations, which can be described as a three-dimensional (3D) random process considered as noise. In the 1990s, NVESD engineers developed an approximation to the 3D power spectral density (PSD) for noise in imaging systems known as 3D noise. In this correspondence, we describe how the confidence intervals for the 3D noise measurement allows for determination of the sampling necessary to reach a desired precision. We then apply that knowledge to create a smaller cube that can be evaluated spatially across the 2D image giving the noise as a function of position. The method presented here allows for both defective pixel identification and implements the finite sampling correction matrix. In support of the reproducible research effort, the Matlab functions associated with this work can be found on the Mathworks file exchange [1].

  17. Autofocus for 3D imaging

    NASA Astrophysics Data System (ADS)

    Lee-Elkin, Forest

    2008-04-01

    Three dimensional (3D) autofocus remains a significant challenge for the development of practical 3D multipass radar imaging. The current 2D radar autofocus methods are not readily extendable across sensor passes. We propose a general framework that allows a class of data adaptive solutions for 3D auto-focus across passes with minimal constraints on the scene contents. The key enabling assumption is that portions of the scene are sparse in elevation which reduces the number of free variables and results in a system that is simultaneously solved for scatterer heights and autofocus parameters. The proposed method extends 2-pass interferometric synthetic aperture radar (IFSAR) methods to an arbitrary number of passes allowing the consideration of scattering from multiple height locations. A specific case from the proposed autofocus framework is solved and demonstrates autofocus and coherent multipass 3D estimation across the 8 passes of the "Gotcha Volumetric SAR Data Set" X-Band radar data.

  18. Accepting the T3D

    SciTech Connect

    Rich, D.O.; Pope, S.C.; DeLapp, J.G.

    1994-10-01

    In April, a 128 PE Cray T3D was installed at Los Alamos National Laboratory`s Advanced Computing Laboratory as part of the DOE`s High-Performance Parallel Processor Program (H4P). In conjunction with CRI, the authors implemented a 30 day acceptance test. The test was constructed in part to help them understand the strengths and weaknesses of the T3D. In this paper, they briefly describe the H4P and its goals. They discuss the design and implementation of the T3D acceptance test and detail issues that arose during the test. They conclude with a set of system requirements that must be addressed as the T3D system evolves.

  19. Localized and mixed valence state of Ce 4 f in superconducting and ferromagnetic CeO1 -xFxBiS2 revealed by x-ray absorption and photoemission spectroscopy

    NASA Astrophysics Data System (ADS)

    Sugimoto, T.; Ootsuki, D.; Paris, E.; Iadecola, A.; Salome, M.; Schwier, E. F.; Iwasawa, H.; Shimada, K.; Asano, T.; Higashinaka, R.; Matsuda, T. D.; Aoki, Y.; Saini, N. L.; Mizokawa, T.

    2016-08-01

    We have performed Ce L3-edge x-ray absorption spectroscopy (XAS) and Ce 4 d -4 f resonant photoemission spectroscopy (PES) on single crystals of CeO1 -xFxBiS2 for x =0.0 and 0.5 in order to investigate the Ce 4 f electronic states. In Ce L3-edge XAS, a mixed valence of Ce was found in the x =0.0 sample, and F doping suppressed it, which is consistent with the results on polycrystalline samples. As for resonant PES, we found that the Ce 4 f electrons in both x =0.0 and 0.5 systems respectively formed a flat band at 1.0 and 1.4 eV below the Fermi level and there was no contribution to the Fermi surfaces. Interestingly, Ce valence in CeOBiS2 deviates from Ce3 + even though Ce 4 f electrons are localized, indicating the Ce valence is not in a typical valence fluctuation regime. We assume that localized Ce 4 f in CeOBiS2 is mixed with unoccupied Bi 6 pz , which is consistent with a previous local structural study. Based on the analysis of the Ce L3-edge XAS spectra using Anderson's impurity model calculation, we found that the transfer integral becomes smaller, increasing the number of Ce 4 f electrons upon the F substitution for O.

  20. Combinatorial 3D Mechanical Metamaterials

    NASA Astrophysics Data System (ADS)

    Coulais, Corentin; Teomy, Eial; de Reus, Koen; Shokef, Yair; van Hecke, Martin

    2015-03-01

    We present a class of elastic structures which exhibit 3D-folding motion. Our structures consist of cubic lattices of anisotropic unit cells that can be tiled in a complex combinatorial fashion. We design and 3d-print this complex ordered mechanism, in which we combine elastic hinges and defects to tailor the mechanics of the material. Finally, we use this large design space to encode smart functionalities such as surface patterning and multistability.

  1. 3-D Finite Element Heat Transfer

    1992-02-01

    TOPAZ3D is a three-dimensional implicit finite element computer code for heat transfer analysis. TOPAZ3D can be used to solve for the steady-state or transient temperature field on three-dimensional geometries. Material properties may be temperature-dependent and either isotropic or orthotropic. A variety of time-dependent and temperature-dependent boundary conditions can be specified including temperature, flux, convection, and radiation. By implementing the user subroutine feature, users can model chemical reaction kinetics and allow for any type of functionalmore » representation of boundary conditions and internal heat generation. TOPAZ3D can solve problems of diffuse and specular band radiation in an enclosure coupled with conduction in the material surrounding the enclosure. Additional features include thermal contact resistance across an interface, bulk fluids, phase change, and energy balances.« less

  2. Shim3d Helmholtz Solution Package

    2009-01-29

    This suite of codes solves the Helmholtz Equation for the steady-state propagation of single-frequency electromagnetic radiation in an arbitrary 2D or 3D dielectric medium. Materials can be either transparent or absorptive (including metals) and are described entirely by their shape and complex dielectric constant. Dielectric boundaries are assumed to always fall on grid boundaries and the material within a single grid cell is considered to be uniform. Input to the problem is in the formmore » of a Dirichlet boundary condition on a single boundary, and may be either analytic (Gaussian) in shape, or a mode shape computed using a separate code (such as the included eigenmode solver vwave20), and written to a file. Solution is via the finite difference method using Jacobi iteration for 3D problems or direct matrix inversion for 2D problems. Note that 3D problems that include metals will require different iteration parameters than described in the above reference. For structures with curved boundaries not easily modeled on a rectangular grid, the auxillary codes helmholtz11(2D), helm3d (semivectoral), and helmv3d (full vectoral) are provided. For these codes the finite difference equations are specified on a topological regular triangular grid and solved using Jacobi iteration or direct matrix inversion as before. An automatic grid generator is supplied.« less

  3. STAR3D: a stack-based RNA 3D structural alignment tool

    PubMed Central

    Ge, Ping; Zhang, Shaojie

    2015-01-01

    The various roles of versatile non-coding RNAs typically require the attainment of complex high-order structures. Therefore, comparing the 3D structures of RNA molecules can yield in-depth understanding of their functional conservation and evolutionary history. Recently, many powerful tools have been developed to align RNA 3D structures. Although some methods rely on both backbone conformations and base pairing interactions, none of them consider the entire hierarchical formation of the RNA secondary structure. One of the major issues is that directly applying the algorithms of matching 2D structures to the 3D coordinates is particularly time-consuming. In this article, we propose a novel RNA 3D structural alignment tool, STAR3D, to take into full account the 2D relations between stacks without the complicated comparison of secondary structures. First, the 3D conserved stacks in the inputs are identified and then combined into a tree-like consensus. Afterward, the loop regions are compared one-to-one in accordance with their relative positions in the consensus tree. The experimental results show that the prediction of STAR3D is more accurate for both non-homologous and homologous RNAs than other state-of-the-art tools with shorter running time. PMID:26184875

  4. From "sapienza" to "sapienza, State Archives in Rome". a Looping Effect Bringing Back to the Original Source Comunication and Culture by Innovative and Low Cost 3d Surveying, Imaging Systems and GIS Applications

    NASA Astrophysics Data System (ADS)

    Paolini, P.; Forti, G.; Catalani, G.; Lucchetti, S.; Menghini, A.; Mirandola, A.; Pistacchio, S.; Porzia, U.; Roberti, M.

    2016-04-01

    High Quality survey models, realized by multiple Low Cost methods and technologies, as a container to sharing Cultural and Archival Heritage, this is the aim guiding our research, here described in its primary applications. The SAPIENZA building, a XVI century masterpiece that represented the first unified headquarters of University in Rome, plays since year 1936, when the University moved to its newly edified campus, the role of the main venue for the State Archives. By the collaboration of a group of students of the Architecture Faculty, some integrated survey methods were applied on the monument with success. The beginning was the topographic survey, creating a reference on ground and along the monument for the upcoming applications, a GNNS RTK survey followed georeferencing points on the internal courtyard. Dense stereo matching photogrammetry is nowadays an accepted method for generating 3D survey models, accurate and scalable; it often substitutes 3D laser scanning for its low cost, so that it became our choice. Some 360° shots were planned for creating panoramic views of the double portico from the courtyard, plus additional single shots of some lateral spans and of pillars facing the court, as a single operation with a double finality: to create linked panotours with hotspots to web-linked databases, and 3D textured and georeferenced surface models, allowing to study the harmonic proportions of the classical architectural order. The use of free web Gis platforms, to load the work in Google Earth and the realization of low cost 3D prototypes of some representative parts, has been even performed.

  5. INCORPORATING DYNAMIC 3D SIMULATION INTO PRA

    SciTech Connect

    Steven R Prescott; Curtis Smith

    2011-07-01

    Through continued advancement in computational resources, development that was previously done by trial and error production is now performed through computer simulation. These virtual physical representations have the potential to provide accurate and valid modeling results and are being used in many different technical fields. Risk assessment now has the opportunity to use 3D simulation to improve analysis results and insights, especially for external event analysis. By using simulations, the modeler only has to determine the likelihood of an event without having to also predict the results of that event. The 3D simulation automatically determines not only the outcome of the event, but when those failures occur. How can we effectively incorporate 3D simulation into traditional PRA? Most PRA plant modeling is made up of components with different failure modes, probabilities, and rates. Typically, these components are grouped into various systems and then are modeled together (in different combinations) as a “system” with logic structures to form fault trees. Applicable fault trees are combined through scenarios, typically represented by event tree models. Though this method gives us failure results for a given model, it has limitations when it comes to time-based dependencies or dependencies that are coupled to physical processes which may themselves be space- or time-dependent. Since, failures from a 3D simulation are naturally time related, they should be used in that manner. In our simulation approach, traditional static models are converted into an equivalent state diagram representation with start states, probabilistic driven movements between states and terminal states. As the state model is run repeatedly, it converges to the same results as the PRA model in cases where time-related factors are not important. In cases where timing considerations are important (e.g., when events are dependent upon each other), then the simulation approach will typically

  6. LASTRAC.3d: Transition Prediction in 3D Boundary Layers

    NASA Technical Reports Server (NTRS)

    Chang, Chau-Lyan

    2004-01-01

    Langley Stability and Transition Analysis Code (LASTRAC) is a general-purpose, physics-based transition prediction code released by NASA for laminar flow control studies and transition research. This paper describes the LASTRAC extension to general three-dimensional (3D) boundary layers such as finite swept wings, cones, or bodies at an angle of attack. The stability problem is formulated by using a body-fitted nonorthogonal curvilinear coordinate system constructed on the body surface. The nonorthogonal coordinate system offers a variety of marching paths and spanwise waveforms. In the extreme case of an infinite swept wing boundary layer, marching with a nonorthogonal coordinate produces identical solutions to those obtained with an orthogonal coordinate system using the earlier release of LASTRAC. Several methods to formulate the 3D parabolized stability equations (PSE) are discussed. A surface-marching procedure akin to that for 3D boundary layer equations may be used to solve the 3D parabolized disturbance equations. On the other hand, the local line-marching PSE method, formulated as an easy extension from its 2D counterpart and capable of handling the spanwise mean flow and disturbance variation, offers an alternative. A linear stability theory or parabolized stability equations based N-factor analysis carried out along the streamline direction with a fixed wavelength and downstream-varying spanwise direction constitutes an efficient engineering approach to study instability wave evolution in a 3D boundary layer. The surface-marching PSE method enables a consistent treatment of the disturbance evolution along both streamwise and spanwise directions but requires more stringent initial conditions. Both PSE methods and the traditional LST approach are implemented in the LASTRAC.3d code. Several test cases for tapered or finite swept wings and cones at an angle of attack are discussed.

  7. From 3D view to 3D print

    NASA Astrophysics Data System (ADS)

    Dima, M.; Farisato, G.; Bergomi, M.; Viotto, V.; Magrin, D.; Greggio, D.; Farinato, J.; Marafatto, L.; Ragazzoni, R.; Piazza, D.

    2014-08-01

    In the last few years 3D printing is getting more and more popular and used in many fields going from manufacturing to industrial design, architecture, medical support and aerospace. 3D printing is an evolution of bi-dimensional printing, which allows to obtain a solid object from a 3D model, realized with a 3D modelling software. The final product is obtained using an additive process, in which successive layers of material are laid down one over the other. A 3D printer allows to realize, in a simple way, very complex shapes, which would be quite difficult to be produced with dedicated conventional facilities. Thanks to the fact that the 3D printing is obtained superposing one layer to the others, it doesn't need any particular work flow and it is sufficient to simply draw the model and send it to print. Many different kinds of 3D printers exist based on the technology and material used for layer deposition. A common material used by the toner is ABS plastics, which is a light and rigid thermoplastic polymer, whose peculiar mechanical properties make it diffusely used in several fields, like pipes production and cars interiors manufacturing. I used this technology to create a 1:1 scale model of the telescope which is the hardware core of the space small mission CHEOPS (CHaracterising ExOPlanets Satellite) by ESA, which aims to characterize EXOplanets via transits observations. The telescope has a Ritchey-Chrétien configuration with a 30cm aperture and the launch is foreseen in 2017. In this paper, I present the different phases for the realization of such a model, focusing onto pros and cons of this kind of technology. For example, because of the finite printable volume (10×10×12 inches in the x, y and z directions respectively), it has been necessary to split the largest parts of the instrument in smaller components to be then reassembled and post-processed. A further issue is the resolution of the printed material, which is expressed in terms of layers

  8. CASTLE3D - A Computer Aided System for Labelling Archaeological Excavations in 3D

    NASA Astrophysics Data System (ADS)

    Houshiar, H.; Borrmann, D.; Elseberg, J.; Nüchter, A.; Näth, F.; Winkler, S.

    2015-08-01

    Documentation of archaeological excavation sites with conventional methods and tools such as hand drawings, measuring tape and archaeological notes is time consuming. This process is prone to human errors and the quality of the documentation depends on the qualification of the archaeologist on site. Use of modern technology and methods in 3D surveying and 3D robotics facilitate and improve this process. Computer-aided systems and databases improve the documentation quality and increase the speed of data acquisition. 3D laser scanning is the state of the art in modelling archaeological excavation sites, historical sites and even entire cities or landscapes. Modern laser scanners are capable of data acquisition of up to 1 million points per second. This provides a very detailed 3D point cloud of the environment. 3D point clouds and 3D models of an excavation site provide a better representation of the environment for the archaeologist and for documentation. The point cloud can be used both for further studies on the excavation and for the presentation of results. This paper introduces a Computer aided system for labelling archaeological excavations in 3D (CASTLE3D). Consisting of a set of tools for recording and georeferencing the 3D data from an excavation site, CASTLE3D is a novel documentation approach in industrial archaeology. It provides a 2D and 3D visualisation of the data and an easy-to-use interface that enables the archaeologist to select regions of interest and to interact with the data in both representations. The 2D visualisation and a 3D orthogonal view of the data provide cuts of the environment that resemble the traditional hand drawings. The 3D perspective view gives a realistic view of the environment. CASTLE3D is designed as an easy-to-use on-site semantic mapping tool for archaeologists. Each project contains a predefined set of semantic information that can be used to label findings in the data. Multiple regions of interest can be joined under

  9. YouDash3D: exploring stereoscopic 3D gaming for 3D movie theaters

    NASA Astrophysics Data System (ADS)

    Schild, Jonas; Seele, Sven; Masuch, Maic

    2012-03-01

    Along with the success of the digitally revived stereoscopic cinema, events beyond 3D movies become attractive for movie theater operators, i.e. interactive 3D games. In this paper, we present a case that explores possible challenges and solutions for interactive 3D games to be played by a movie theater audience. We analyze the setting and showcase current issues related to lighting and interaction. Our second focus is to provide gameplay mechanics that make special use of stereoscopy, especially depth-based game design. Based on these results, we present YouDash3D, a game prototype that explores public stereoscopic gameplay in a reduced kiosk setup. It features live 3D HD video stream of a professional stereo camera rig rendered in a real-time game scene. We use the effect to place the stereoscopic effigies of players into the digital game. The game showcases how stereoscopic vision can provide for a novel depth-based game mechanic. Projected trigger zones and distributed clusters of the audience video allow for easy adaptation to larger audiences and 3D movie theater gaming.

  10. Remote 3D Medical Consultation

    NASA Astrophysics Data System (ADS)

    Welch, Greg; Sonnenwald, Diane H.; Fuchs, Henry; Cairns, Bruce; Mayer-Patel, Ketan; Yang, Ruigang; State, Andrei; Towles, Herman; Ilie, Adrian; Krishnan, Srinivas; Söderholm, Hanna M.

    Two-dimensional (2D) video-based telemedical consultation has been explored widely in the past 15-20 years. Two issues that seem to arise in most relevant case studies are the difficulty associated with obtaining the desired 2D camera views, and poor depth perception. To address these problems we are exploring the use of a small array of cameras to synthesize a spatially continuous range of dynamic three-dimensional (3D) views of a remote environment and events. The 3D views can be sent across wired or wireless networks to remote viewers with fixed displays or mobile devices such as a personal digital assistant (PDA). The viewpoints could be specified manually or automatically via user head or PDA tracking, giving the remote viewer virtual head- or hand-slaved (PDA-based) remote cameras for mono or stereo viewing. We call this idea remote 3D medical consultation (3DMC). In this article we motivate and explain the vision for 3D medical consultation; we describe the relevant computer vision/graphics, display, and networking research; we present a proof-of-concept prototype system; and we present some early experimental results supporting the general hypothesis that 3D remote medical consultation could offer benefits over conventional 2D televideo.

  11. Speaking Volumes About 3-D

    NASA Technical Reports Server (NTRS)

    2002-01-01

    In 1999, Genex submitted a proposal to Stennis Space Center for a volumetric 3-D display technique that would provide multiple users with a 360-degree perspective to simultaneously view and analyze 3-D data. The futuristic capabilities of the VolumeViewer(R) have offered tremendous benefits to commercial users in the fields of medicine and surgery, air traffic control, pilot training and education, computer-aided design/computer-aided manufacturing, and military/battlefield management. The technology has also helped NASA to better analyze and assess the various data collected by its satellite and spacecraft sensors. Genex capitalized on its success with Stennis by introducing two separate products to the commercial market that incorporate key elements of the 3-D display technology designed under an SBIR contract. The company Rainbow 3D(R) imaging camera is a novel, three-dimensional surface profile measurement system that can obtain a full-frame 3-D image in less than 1 second. The third product is the 360-degree OmniEye(R) video system. Ideal for intrusion detection, surveillance, and situation management, this unique camera system offers a continuous, panoramic view of a scene in real time.

  12. Tuning the Mn valence state in new Ca(0.66)Mn(2-x)Al(x)O4 (x≤ 0.4) oxides: impact on magnetic and redox properties.

    PubMed

    Lesturgez, Stéphanie; Goglio, Graziella; Weill, François; N'Guyen, Olivier; Toulemonde, Olivier; Durand, Etienne; Hernandez, Julien; Demourgues, Alain

    2016-03-21

    New Ca(0.66)Mn(2-x)Al(x)O4 (x≤ 0.4) solid solutions crystallizing with the CaFe2O4-type structure (SG: Pnma) were synthesized for the first time by the glycine-nitrate process. The structures were determined on the basis of XRD Rietveld analysis and electron diffraction investigation. While the CaMn3O6 ('Ca(0.66)Mn2O4') oxide adopts a monoclinic unit cell, the Al substitution for Mn (x = 0.2, 0.4) leads to an orthorhombic cell with only two Mn atomic positions, with different valence states, and 33% of Ca sites empty. The Ca molar concentration decreases down to 0.6 in order to increase the Mn valence leading to a phase mixture, whereas a slight Ca content increase up to 0.7 leads to a decrease of Mn valence in the pure phase. The Al(3+) ions are located at a specific Mn site because their ionic radii are close to that of Mn(4+) and a more isotropic environment. The unit cell parameters and volume strongly decrease for a low Al content and tend to an asymptotic value of x = 0.33-0.4, around the limit of solubility. As the Al content increases, the Mn valence state in the same slightly distorted octahedral site increases up to 4+ whereas the other octahedral site is highly elongated and corresponds mainly to Jahn-Teller Mn(3+). At x = 0.33, these two Mn sites correspond to Mn(4+) and Mn(3+) respectively. Moreover, the aluminium content increase induces a weakening of the global antiferromagnetic long range interactions between the ferromagnetic chains. The Al substitution leads to the change of the Mn valence distribution as well as the unit cell symmetry of the CaMn3O6 phase. These 1D tunnel networks stabilizing the Mn(3+)/Mn(4+) valence states can be reduced under Ar/5%H2 between T = 300 °C and T = 600 °C (heating rate = 2 °C min(-1)) into pure Mn(2+) rocksalt solid solution despite the large difference in ionic radii. The re-oxidation leads to the same CaFe2O4-type structure and several redox cycles can be operated. The relationship between the two double

  13. Tuning the Mn valence state in new Ca(0.66)Mn(2-x)Al(x)O4 (x≤ 0.4) oxides: impact on magnetic and redox properties.

    PubMed

    Lesturgez, Stéphanie; Goglio, Graziella; Weill, François; N'Guyen, Olivier; Toulemonde, Olivier; Durand, Etienne; Hernandez, Julien; Demourgues, Alain

    2016-03-21

    New Ca(0.66)Mn(2-x)Al(x)O4 (x≤ 0.4) solid solutions crystallizing with the CaFe2O4-type structure (SG: Pnma) were synthesized for the first time by the glycine-nitrate process. The structures were determined on the basis of XRD Rietveld analysis and electron diffraction investigation. While the CaMn3O6 ('Ca(0.66)Mn2O4') oxide adopts a monoclinic unit cell, the Al substitution for Mn (x = 0.2, 0.4) leads to an orthorhombic cell with only two Mn atomic positions, with different valence states, and 33% of Ca sites empty. The Ca molar concentration decreases down to 0.6 in order to increase the Mn valence leading to a phase mixture, whereas a slight Ca content increase up to 0.7 leads to a decrease of Mn valence in the pure phase. The Al(3+) ions are located at a specific Mn site because their ionic radii are close to that of Mn(4+) and a more isotropic environment. The unit cell parameters and volume strongly decrease for a low Al content and tend to an asymptotic value of x = 0.33-0.4, around the limit of solubility. As the Al content increases, the Mn valence state in the same slightly distorted octahedral site increases up to 4+ whereas the other octahedral site is highly elongated and corresponds mainly to Jahn-Teller Mn(3+). At x = 0.33, these two Mn sites correspond to Mn(4+) and Mn(3+) respectively. Moreover, the aluminium content increase induces a weakening of the global antiferromagnetic long range interactions between the ferromagnetic chains. The Al substitution leads to the change of the Mn valence distribution as well as the unit cell symmetry of the CaMn3O6 phase. These 1D tunnel networks stabilizing the Mn(3+)/Mn(4+) valence states can be reduced under Ar/5%H2 between T = 300 °C and T = 600 °C (heating rate = 2 °C min(-1)) into pure Mn(2+) rocksalt solid solution despite the large difference in ionic radii. The re-oxidation leads to the same CaFe2O4-type structure and several redox cycles can be operated. The relationship between the two double

  14. Observation of the Astrophysically Interesting 3/2^+ =0D State of ^19F at E_x=3D7101 keV(This work supported by USDOE Contract No. DE-FG02-91ER40609)

    NASA Astrophysics Data System (ADS)

    Butt, Yousaf; Parker, P.; Hammer, J. W.; Jaeger, M.; Kunz, R.; Mayer, A.; Schreiter, R.; Staudt, G.

    1998-04-01

    We report on the observation of the astrophysically interesting 3/2^+ state in ^19F at E_x=3D7101 ± 1 keV via the ^15N(α,γ)^19F reaction using the RHINOCEROS windowless gas target system at the University of Stuttgart 4 MV Dynamitron facility. These direct measurements of this resonance, determine a total width of 28 ± 1 keV, a gamma width of 0.39 ± 0.06 eV, and a resonance strength, ωγ=3D0.77 ± 0.11 eV, supporting the recent discovery of the isospin mirror 3/2^+ state, E_x≈7070 keV, in ^19Ne (K. E. Rehm et al., Phys. Rev. C \\underline52) (1995) R460^, (R. Coszach et al., Phys. Lett. B \\underline353) (1995) 184 which dominates the recycling/breakout rates from the HotCNO cycle to the rp-process via the ^18F(p,α)^15O and ^18F(p,γ)^19Ne reactions. The 3/2^+ state in ^19F was identified by its unique γ-decay scheme.

  15. Resolving the 3D spatial orientation of helix I in the closed state of the colicin E1 channel domain by FRET. Insights into the integration mechanism.

    PubMed

    Lugo, Miguel R; Ho, Derek; Merrill, A Rod

    2016-10-15

    Current evidence suggests that the closed-state membrane model for the channel-forming domain of colicin E1 involves eight amphipathic α-helices (helices I-VII and X) that adopt a two-dimensional arrangement on the membrane surface. Two central hydrophobic α-helices in colicin E1 (VIII and IX) adopt a transmembrane location-the umbrella model. Helices I and II have been shown to participate in the channel by forming a transmembrane segment (TM1) in the voltage-induced open channel state. Consequently, it is paramount to determine the relative location and orientation of helix I in the two-dimensional arrangement of the membrane. A new, low-resolution, three-dimensional model of the closed state of the colicin E1 channel was constructed based on FRET measurements between three naturally occurring Trp residues and three sites in helix I, in addition to previously reported FRET distances for the channel domain. Furthermore, a new mechanism for the channel integration process involving the transition of the soluble to membrane-bound form is presented based on a plethora of kinetic data for this process.

  16. Spin Liquid State in the 3D Frustrated Antiferromagnet PbCuTe_{2}O_{6}: NMR and Muon Spin Relaxation Studies.

    PubMed

    Khuntia, P; Bert, F; Mendels, P; Koteswararao, B; Mahajan, A V; Baenitz, M; Chou, F C; Baines, C; Amato, A; Furukawa, Y

    2016-03-11

    PbCuTe_{2}O_{6} is a rare example of a spin liquid candidate featuring a three-dimensional magnetic lattice. Strong geometric frustration arises from the dominant antiferromagnetic interaction that generates a hyperkagome network of Cu^{2+} ions although additional interactions enhance the magnetic lattice connectivity. Through a combination of magnetization measurements and local probe investigations by NMR and muon spin relaxation down to 20 mK, we provide robust evidence for the absence of magnetic freezing in the ground state. The local spin susceptibility probed by the NMR shift hardly deviates from the macroscopic one down to 1 K pointing to a homogeneous magnetic system with a low defect concentration. The saturation of the NMR shift and the sublinear power law temperature (T) evolution of the 1/T_{1} NMR relaxation rate at low T point to a nonsinglet ground state favoring a gapless fermionic description of the magnetic excitations. Below 1 K a pronounced slowing down of the spin dynamics is witnessed, which may signal a reconstruction of spinon Fermi surface. Nonetheless, the compound remains in a fluctuating spin liquid state down to the lowest temperature of the present investigation. PMID:27015508

  17. Spin liquid state in the 3D frustrated antiferromagnet PbCuTe2O6: NMR and muon spin relaxation studies

    DOE PAGES

    Khuntia, P.; Bert, F.; Mendels, P.; Koteswararao, B.; Mahajan, A. V.; Baenitz, M.; Chou, F. C.; Baines, C.; Amato, A.; Furukawa, Y.

    2016-03-11

    In this study, PbCuTe2O6 is a rare example of a spin liquid candidate featuring a three-dimensional magnetic lattice. Strong geometric frustration arises from the dominant antiferromagnetic interaction that generates a hyperkagome network of Cu2+ ions although additional interactions enhance the magnetic lattice connectivity. Through a combination of magnetization measurements and local probe investigations by NMR and muon spin relaxation down to 20 mK, we provide robust evidence for the absence of magnetic freezing in the ground state. The local spin susceptibility probed by the NMR shift hardly deviates from the macroscopic one down to 1 K pointing to a homogeneousmore » magnetic system with a low defect concentration. The saturation of the NMR shift and the sublinear power law temperature (T) evolution of the 1/T1 NMR relaxation rate at low T point to a nonsinglet ground state favoring a gapless fermionic description of the magnetic excitations. Below 1 K a pronounced slowing down of the spin dynamics is witnessed, which may signal a reconstruction of spinon Fermi surface. Nonetheless, the compound remains in a fluctuating spin liquid state down to the lowest temperature of the present investigation.« less

  18. Spin Liquid State in the 3D Frustrated Antiferromagnet PbCuTe_{2}O_{6}: NMR and Muon Spin Relaxation Studies.

    PubMed

    Khuntia, P; Bert, F; Mendels, P; Koteswararao, B; Mahajan, A V; Baenitz, M; Chou, F C; Baines, C; Amato, A; Furukawa, Y

    2016-03-11

    PbCuTe_{2}O_{6} is a rare example of a spin liquid candidate featuring a three-dimensional magnetic lattice. Strong geometric frustration arises from the dominant antiferromagnetic interaction that generates a hyperkagome network of Cu^{2+} ions although additional interactions enhance the magnetic lattice connectivity. Through a combination of magnetization measurements and local probe investigations by NMR and muon spin relaxation down to 20 mK, we provide robust evidence for the absence of magnetic freezing in the ground state. The local spin susceptibility probed by the NMR shift hardly deviates from the macroscopic one down to 1 K pointing to a homogeneous magnetic system with a low defect concentration. The saturation of the NMR shift and the sublinear power law temperature (T) evolution of the 1/T_{1} NMR relaxation rate at low T point to a nonsinglet ground state favoring a gapless fermionic description of the magnetic excitations. Below 1 K a pronounced slowing down of the spin dynamics is witnessed, which may signal a reconstruction of spinon Fermi surface. Nonetheless, the compound remains in a fluctuating spin liquid state down to the lowest temperature of the present investigation.

  19. 3D-Printed Microfluidics.

    PubMed

    Au, Anthony K; Huynh, Wilson; Horowitz, Lisa F; Folch, Albert

    2016-03-14

    The advent of soft lithography allowed for an unprecedented expansion in the field of microfluidics. However, the vast majority of PDMS microfluidic devices are still made with extensive manual labor, are tethered to bulky control systems, and have cumbersome user interfaces, which all render commercialization difficult. On the other hand, 3D printing has begun to embrace the range of sizes and materials that appeal to the developers of microfluidic devices. Prior to fabrication, a design is digitally built as a detailed 3D CAD file. The design can be assembled in modules by remotely collaborating teams, and its mechanical and fluidic behavior can be simulated using finite-element modeling. As structures are created by adding materials without the need for etching or dissolution, processing is environmentally friendly and economically efficient. We predict that in the next few years, 3D printing will replace most PDMS and plastic molding techniques in academia.

  20. 3D Computations and Experiments

    SciTech Connect

    Couch, R; Faux, D; Goto, D; Nikkel, D

    2004-04-05

    This project consists of two activities. Task A, Simulations and Measurements, combines all the material model development and associated numerical work with the materials-oriented experimental activities. The goal of this effort is to provide an improved understanding of dynamic material properties and to provide accurate numerical representations of those properties for use in analysis codes. Task B, ALE3D Development, involves general development activities in the ALE3D code with the focus of improving simulation capabilities for problems of mutual interest to DoD and DOE. Emphasis is on problems involving multi-phase flow, blast loading of structures and system safety/vulnerability studies.

  1. Observations of the Dynamic Connectivity of the Non-Wetting Phase During Steady State Flow at the Pore Scale Using 3D X-ray Microtomography

    NASA Astrophysics Data System (ADS)

    Reynolds, C. A.; Menke, H. P.; Blunt, M. J.; Krevor, S. C.

    2015-12-01

    We observe a new type of non-wetting phase flow using time-resolved pore scale imaging. The traditional conceptual model of drainage involves a non-wetting phase invading a porous medium saturated with a wetting phase as either a fixed, connected flow path through the centres of pores or as discrete ganglia which move individually through the pore space, depending on the capillary number. We observe a new type of flow behaviour at low capillary number in which the flow of the non-wetting phase occurs through networks of persistent ganglia that occupy the large pores but continuously rearrange their connectivity (Figure 1). Disconnections and reconnections occur randomly to provide short-lived pseudo-steady state flow paths between pores. This process is distinctly different to the notion of flowing ganglia which coalesce and break-up. The size distribution of ganglia is dependent on capillary number. Experiments were performed by co-injecting N2and 25 wt% KI brine into a Bentheimer sandstone core (4mm diameter, 35mm length) at 50°C and 10 MPa. Drainage was performed at three flow rates (0.04, 0.3 and 1 ml/min) at a constant fractional flow of 0.5 and the variation in ganglia populations and connectivity observed. We obtained images of the pore space during steady state flow with a time resolution of 43 s over 1-2 hours. Experiments were performed at the Diamond Light Source synchrotron. Figure 1. The position of N2 in the pore space during steady state flow is summed over 40 time steps. White indicates that N2 occupies the space over >38 time steps and red <5 time steps.

  2. A quasi steady state method for solving transient Darcy flow in complex 3D fractured networks accounting for matrix to fracture flow

    NASA Astrophysics Data System (ADS)

    Nœtinger, B.

    2015-02-01

    Modeling natural Discrete Fracture Networks (DFN) receives more and more attention in applied geosciences, from oil and gas industry, to geothermal recovery and aquifer management. The fractures may be either natural, or artificial in case of well stimulation. Accounting for the flow inside the fracture network, and accounting for the transfers between the matrix and the fractures, with the same level of accuracy is an important issue for calibrating the well architecture and for setting up optimal resources recovery strategies. Recently, we proposed an original method allowing to model transient pressure diffusion in the fracture network only [1]. The matrix was assumed to be impervious. A systematic approximation scheme was built, allowing to model the initial DFN by a set of N unknowns located at each identified intersection between fractures. The higher N, the higher the accuracy of the model. The main assumption was using a quasi steady state hypothesis, that states that the characteristic diffusion time over one single fracture is negligible compared with the characteristic time of the macroscopic problem, e.g. change of boundary conditions. In that context, the lowest order approximation N = 1 has the form of solving a transient problem in a resistor/capacitor network, a so-called pipe network. Its topology is the same as the network of geometrical intersections between fractures. In this paper, we generalize this approach in order to account for fluxes from matrix to fractures. The quasi steady state hypothesis at the fracture level is still kept. Then, we show that in the case of well separated time scales between matrix and fractures, the preceding model needs only to be slightly modified in order to incorporate these fluxes. The additional knowledge of the so-called matrix to fracture transfer function allows to modify the mass matrix that becomes a time convolution operator. This is reminiscent of existing space averaged transient dual porosity models.

  3. 3D Visualization of the Iron Oxidation State in FeO/Fe3O4 Core-Shell Nanocubes from Electron Energy Loss Tomography.

    PubMed

    Torruella, Pau; Arenal, Raúl; de la Peña, Francisco; Saghi, Zineb; Yedra, Lluís; Eljarrat, Alberto; López-Conesa, Lluís; Estrader, Marta; López-Ortega, Alberto; Salazar-Alvarez, Germán; Nogués, Josep; Ducati, Caterina; Midgley, Paul A; Peiró, Francesca; Estradé, Sonia

    2016-08-10

    The physicochemical properties used in numerous advanced nanostructured devices are directly controlled by the oxidation states of their constituents. In this work we combine electron energy-loss spectroscopy, blind source separation, and computed tomography to reconstruct in three dimensions the distribution of Fe(2+) and Fe(3+) ions in a FeO/Fe3O4 core/shell cube-shaped nanoparticle with nanometric resolution. The results highlight the sharpness of the interface between both oxides and provide an average shell thickness, core volume, and average cube edge length measurements in agreement with the magnetic characterization of the sample. PMID:27383904

  4. 3D Visualization of the Iron Oxidation State in FeO/Fe3O4 Core-Shell Nanocubes from Electron Energy Loss Tomography.

    PubMed

    Torruella, Pau; Arenal, Raúl; de la Peña, Francisco; Saghi, Zineb; Yedra, Lluís; Eljarrat, Alberto; López-Conesa, Lluís; Estrader, Marta; López-Ortega, Alberto; Salazar-Alvarez, Germán; Nogués, Josep; Ducati, Caterina; Midgley, Paul A; Peiró, Francesca; Estradé, Sonia

    2016-08-10

    The physicochemical properties used in numerous advanced nanostructured devices are directly controlled by the oxidation states of their constituents. In this work we combine electron energy-loss spectroscopy, blind source separation, and computed tomography to reconstruct in three dimensions the distribution of Fe(2+) and Fe(3+) ions in a FeO/Fe3O4 core/shell cube-shaped nanoparticle with nanometric resolution. The results highlight the sharpness of the interface between both oxides and provide an average shell thickness, core volume, and average cube edge length measurements in agreement with the magnetic characterization of the sample.

  5. Molybdenum Valence in Basaltic Silicate Melts

    NASA Technical Reports Server (NTRS)

    Danielson, L. R.; Righter, K.; Newville, M.; Sutton, S.; Pando, K.

    2010-01-01

    The moderately siderophile element molybdenum has been used as an indicator in planetary differentiation processes, and is particularly relevant to core formation [for example, 1-6]. However, models that apply experimental data to an equilibrium differentiation scenario infer the oxidation state of molybdenum from solubility data or from multivariable coefficients from metal-silicate partitioning data [1,3,7]. Partitioning behavior of molybdenum, a multivalent element with a transition near the J02 of interest for core formation (IW-2) will be sensitive to changes in JO2 of the system and silicate melt structure. In a silicate melt, Mo can occur in either 4+ or 6+ valence state, and Mo6+ can be either octahedrally or tetrahedrally coordinated. Here we present first XANES measurements of Mo valence in basaltic run products at a range of P, T, and JO2 and further quantify the valence transition of Mo.

  6. Evidence for Valence Alternation in Amorphous Selenium

    NASA Astrophysics Data System (ADS)

    Xiaodong, Zhang; Drabold, D. A.

    1998-05-01

    A molecular-dynamics simulation has been carried out for amorphous selenium. The simulation used 64 atoms as well as 216 atoms in a constant volume simple cubic cell. The pair correlation function g(r) and structure factors S(Q) were computed and compared with experimental and previous theoretical data. The coordination number is exactly 2 in both 64 atoms and 216 atoms model. In 64 atoms model, only 1 intimate valence alternation pair (IVAP) type defect was produced. The majority defect types are IVAP and valence alternation pair (VAP) in 216 atoms model. The electronic density function of state and the localization of the electronic state also manisfest some characternistic of VAP defect type. The results give a theoretical evidence for valence alternation in a-Se.

  7. Exploring 3D structure of human gonadotropin hormone receptor at antagonist state using homology modeling, molecular dynamic simulation, and cross-docking studies.

    PubMed

    Sakhteman, Amirhossein; Khoddami, Minasadat; Negahdaripour, Manica; Mehdizadeh, Arash; Tatar, Mohsen; Ghasemi, Younes

    2016-09-01

    Human gonadotropin hormone receptor, a G-protein coupled receptor, is the target of many medications used in fertility disorders. Obtaining more structural information about the receptor could be useful in many studies related to drug design. In this study, the structure of human gonadotropin receptor was subjected to homology modeling studies and molecular dynamic simulation within a DPPC lipid bilayer for 100 ns. Several frames were thereafter extracted from simulation trajectories representing the receptor at different states. In order to find a proper model of the receptor at the antagonist state, all frames were subjected to cross-docking studies of some antagonists with known experimental values (Ki). Frame 194 revealed a reasonable correlation between docking calculated energy scores and experimental activity values (|r| = 0.91). The obtained correlation was validated by means of SSLR and showed the presence of no chance correlation for the obtained model. Different structural features reported for the receptor, such as two disulfide bridges and ionic lock between GLU90 and LYS 121 were also investigated in the final model.

  8. Exploring 3D structure of human gonadotropin hormone receptor at antagonist state using homology modeling, molecular dynamic simulation, and cross-docking studies.

    PubMed

    Sakhteman, Amirhossein; Khoddami, Minasadat; Negahdaripour, Manica; Mehdizadeh, Arash; Tatar, Mohsen; Ghasemi, Younes

    2016-09-01

    Human gonadotropin hormone receptor, a G-protein coupled receptor, is the target of many medications used in fertility disorders. Obtaining more structural information about the receptor could be useful in many studies related to drug design. In this study, the structure of human gonadotropin receptor was subjected to homology modeling studies and molecular dynamic simulation within a DPPC lipid bilayer for 100 ns. Several frames were thereafter extracted from simulation trajectories representing the receptor at different states. In order to find a proper model of the receptor at the antagonist state, all frames were subjected to cross-docking studies of some antagonists with known experimental values (Ki). Frame 194 revealed a reasonable correlation between docking calculated energy scores and experimental activity values (|r| = 0.91). The obtained correlation was validated by means of SSLR and showed the presence of no chance correlation for the obtained model. Different structural features reported for the receptor, such as two disulfide bridges and ionic lock between GLU90 and LYS 121 were also investigated in the final model. PMID:27561920

  9. Interface induced states at the boundary between a 3D topological insulator Bi2Se3 and a ferromagnetic insulator EuS

    NASA Astrophysics Data System (ADS)

    Eremeev, S. V.; Men`shov, V. N.; Tugushev, V. V.; Chulkov, E. V.

    2015-06-01

    By means of relativistic density functional theory (DFT) calculations we study electron band structure of the topological insulator (TI) Bi2Se3 thin films deposited on the ferromagnetic insulator (FMI) EuS substrate. In the Bi2Se3/EuS heterostructure, the gap opened in the spectrum of the topological state has a hybridization character and is shown to be controlled by the Bi2Se3 film thickness, while magnetic contribution to the gap is negligibly small. We also analyzed the effect of Eu doping on the magnetization of the Bi2Se3 film and demonstrated that the Eu impurity induces magnetic moments on neighboring Se and Bi atoms an order of magnitude larger than the substrate-induced moments. Recent magnetic and magneto-transport measurements in EuS/Bi2Se3 heterostructure are discussed.

  10. Making Inexpensive 3-D Models

    ERIC Educational Resources Information Center

    Manos, Harry

    2016-01-01

    Visual aids are important to student learning, and they help make the teacher's job easier. Keeping with the "TPT" theme of "The Art, Craft, and Science of Physics Teaching," the purpose of this article is to show how teachers, lacking equipment and funds, can construct a durable 3-D model reference frame and a model gravity…

  11. SNL3dFace

    2007-07-20

    This software distribution contains MATLAB and C++ code to enable identity verification using 3D images that may or may not contain a texture component. The code is organized to support system performance testing and system capability demonstration through the proper configuration of the available user interface. Using specific algorithm parameters the face recognition system has been demonstrated to achieve a 96.6% verification rate (Pd) at 0.001 false alarm rate. The system computes robust facial featuresmore » of a 3D normalized face using Principal Component Analysis (PCA) and Fisher Linear Discriminant Analysis (FLDA). A 3D normalized face is obtained by alighning each face, represented by a set of XYZ coordinated, to a scaled reference face using the Iterative Closest Point (ICP) algorithm. The scaled reference face is then deformed to the input face using an iterative framework with parameters that control the deformed surface regulation an rate of deformation. A variety of options are available to control the information that is encoded by the PCA. Such options include the XYZ coordinates, the difference of each XYZ coordinates from the reference, the Z coordinate, the intensity/texture values, etc. In addition to PCA/FLDA feature projection this software supports feature matching to obtain similarity matrices for performance analysis. In addition, this software supports visualization of the STL, MRD, 2D normalized, and PCA synthetic representations in a 3D environment.« less

  12. SNL3dFace

    SciTech Connect

    Russ, Trina; Koch, Mark; Koudelka, Melissa; Peters, Ralph; Little, Charles; Boehnen, Chris; Peters, Tanya

    2007-07-20

    This software distribution contains MATLAB and C++ code to enable identity verification using 3D images that may or may not contain a texture component. The code is organized to support system performance testing and system capability demonstration through the proper configuration of the available user interface. Using specific algorithm parameters the face recognition system has been demonstrated to achieve a 96.6% verification rate (Pd) at 0.001 false alarm rate. The system computes robust facial features of a 3D normalized face using Principal Component Analysis (PCA) and Fisher Linear Discriminant Analysis (FLDA). A 3D normalized face is obtained by alighning each face, represented by a set of XYZ coordinated, to a scaled reference face using the Iterative Closest Point (ICP) algorithm. The scaled reference face is then deformed to the input face using an iterative framework with parameters that control the deformed surface regulation an rate of deformation. A variety of options are available to control the information that is encoded by the PCA. Such options include the XYZ coordinates, the difference of each XYZ coordinates from the reference, the Z coordinate, the intensity/texture values, etc. In addition to PCA/FLDA feature projection this software supports feature matching to obtain similarity matrices for performance analysis. In addition, this software supports visualization of the STL, MRD, 2D normalized, and PCA synthetic representations in a 3D environment.

  13. 3D Printing: Exploring Capabilities

    ERIC Educational Resources Information Center

    Samuels, Kyle; Flowers, Jim

    2015-01-01

    As 3D printers become more affordable, schools are using them in increasing numbers. They fit well with the emphasis on product design in technology and engineering education, allowing students to create high-fidelity physical models to see and test different iterations in their product designs. They may also help students to "think in three…

  14. Counter-sniper 3D laser radar

    NASA Astrophysics Data System (ADS)

    Shepherd, Orr; LePage, Andrew J.; Wijntjes, Geert J.; Zehnpfennig, Theodore F.; Sackos, John T.; Nellums, Robert O.

    1999-01-01

    Visidyne, Inc., teaming with Sandia National Laboratories, has developed the preliminary design for an innovative scannerless 3-D laser radar capable of acquiring, tracking, and determining the coordinates of small caliber projectiles in flight with sufficient precision, so their origin can be established by back projecting their tracks to their source. The design takes advantage of the relatively large effective cross-section of a bullet at optical wavelengths. Kay to its implementation is the use of efficient, high- power laser diode arrays for illuminators and an imaging laser receiver using a unique CCD imager design, that acquires the information to establish x, y (angle-angle) and range coordinates for each bullet at very high frame rates. The detection process achieves a high degree of discrimination by using the optical signature of the bullet, solar background mitigation, and track detection. Field measurements and computer simulations have been used to provide the basis for a preliminary design of a robust bullet tracker, the Counter Sniper 3-D Laser Radar. Experimental data showing 3-D test imagery acquired by a lidar with architecture similar to that of the proposed Counter Sniper 3-D Lidar are presented. A proposed Phase II development would yield an innovative, compact, and highly efficient bullet-tracking laser radar. Such a device would meet the needs of not only the military, but also federal, state, and local law enforcement organizations.

  15. Metrological characterization of 3D imaging devices

    NASA Astrophysics Data System (ADS)

    Guidi, G.

    2013-04-01

    Manufacturers often express the performance of a 3D imaging device in various non-uniform ways for the lack of internationally recognized standard requirements for metrological parameters able to identify the capability of capturing a real scene. For this reason several national and international organizations in the last ten years have been developing protocols for verifying such performance. Ranging from VDI/VDE 2634, published by the Association of German Engineers and oriented to the world of mechanical 3D measurements (triangulation-based devices), to the ASTM technical committee E57, working also on laser systems based on direct range detection (TOF, Phase Shift, FM-CW, flash LADAR), this paper shows the state of the art about the characterization of active range devices, with special emphasis on measurement uncertainty, accuracy and resolution. Most of these protocols are based on special objects whose shape and size are certified with a known level of accuracy. By capturing the 3D shape of such objects with a range device, a comparison between the measured points and the theoretical shape they should represent is possible. The actual deviations can be directly analyzed or some derived parameters can be obtained (e.g. angles between planes, distances between barycenters of spheres rigidly connected, frequency domain parameters, etc.). This paper shows theoretical aspects and experimental results of some novel characterization methods applied to different categories of active 3D imaging devices based on both principles of triangulation and direct range detection.

  16. R3D Align: global pairwise alignment of RNA 3D structures using local superpositions

    PubMed Central

    Rahrig, Ryan R.; Leontis, Neocles B.; Zirbel, Craig L.

    2010-01-01

    Motivation: Comparing 3D structures of homologous RNA molecules yields information about sequence and structural variability. To compare large RNA 3D structures, accurate automatic comparison tools are needed. In this article, we introduce a new algorithm and web server to align large homologous RNA structures nucleotide by nucleotide using local superpositions that accommodate the flexibility of RNA molecules. Local alignments are merged to form a global alignment by employing a maximum clique algorithm on a specially defined graph that we call the ‘local alignment’ graph. Results: The algorithm is implemented in a program suite and web server called ‘R3D Align’. The R3D Align alignment of homologous 3D structures of 5S, 16S and 23S rRNA was compared to a high-quality hand alignment. A full comparison of the 16S alignment with the other state-of-the-art methods is also provided. The R3D Align program suite includes new diagnostic tools for the structural evaluation of RNA alignments. The R3D Align alignments were compared to those produced by other programs and were found to be the most accurate, in comparison with a high quality hand-crafted alignment and in conjunction with a series of other diagnostics presented. The number of aligned base pairs as well as measures of geometric similarity are used to evaluate the accuracy of the alignments. Availability: R3D Align is freely available through a web server http://rna.bgsu.edu/R3DAlign. The MATLAB source code of the program suite is also freely available for download at that location. Supplementary information: Supplementary data are available at Bioinformatics online. Contact: r-rahrig@onu.edu PMID:20929913

  17. A 2D driven 3D vessel segmentation algorithm for 3D digital subtraction angiography data

    NASA Astrophysics Data System (ADS)

    Spiegel, M.; Redel, T.; Struffert, T.; Hornegger, J.; Doerfler, A.

    2011-10-01

    Cerebrovascular disease is among the leading causes of death in western industrial nations. 3D rotational angiography delivers indispensable information on vessel morphology and pathology. Physicians make use of this to analyze vessel geometry in detail, i.e. vessel diameters, location and size of aneurysms, to come up with a clinical decision. 3D segmentation is a crucial step in this pipeline. Although a lot of different methods are available nowadays, all of them lack a method to validate the results for the individual patient. Therefore, we propose a novel 2D digital subtraction angiography (DSA)-driven 3D vessel segmentation and validation framework. 2D DSA projections are clinically considered as gold standard when it comes to measurements of vessel diameter or the neck size of aneurysms. An ellipsoid vessel model is applied to deliver the initial 3D segmentation. To assess the accuracy of the 3D vessel segmentation, its forward projections are iteratively overlaid with the corresponding 2D DSA projections. Local vessel discrepancies are modeled by a global 2D/3D optimization function to adjust the 3D vessel segmentation toward the 2D vessel contours. Our framework has been evaluated on phantom data as well as on ten patient datasets. Three 2D DSA projections from varying viewing angles have been used for each dataset. The novel 2D driven 3D vessel segmentation approach shows superior results against state-of-the-art segmentations like region growing, i.e. an improvement of 7.2% points in precision and 5.8% points for the Dice coefficient. This method opens up future clinical applications requiring the greatest vessel accuracy, e.g. computational fluid dynamic modeling.

  18. Simulating gas and particulate pollution over the Middle East and the state of Qatar using a 3-D regional air quality modeling system

    NASA Astrophysics Data System (ADS)

    Fountoukis, Christos; Gladich, Ivan; Ayoub, Mohammed; Kais, Sabre; Ackermann, Luis; Skillern, Adam

    2016-04-01

    The rapid urbanization, industrialization and economic expansion in the Middle East have led to increased levels of atmospheric pollution with important implications for human health and climate. We applied the online-coupled meteorological and chemical transport Weather Research and Forecasting/Chemistry (WRF-Chem) model over the Middle Eastern domain, to simulate the concentration of gas and aerosols with a special focus over the state of Qatar. WRF-Chem was set to simulate pollutant concentrations along with the meteorology-chemistry interactions through the related direct, indirect and semi-direct feedback mechanisms. A triple-nested domain configuration was used with a high grid resolution (1x1 km2) over the region of Qatar. Model predictions are evaluated against intensive measurements of meteorological parameters (temperature, relative humidity and wind speed) as well as ozone and particulate matter taken from various measurement stations throughout Doha, Qatar during summer 2015. The ability of the model to capture the temporal and spatial variability of the observations is assessed and possible reasons for the model bias are explored through sensitivity tests. Emissions of both fine and coarse mode particles from construction activities in large urban Middle Eastern environments comprise a major pollution source that is unaccounted for in emission inventories used so far in large scale models for this part of the world.

  19. Equation of state and phase transition of deuterated ammonia monohydrate (ND3.D2O) measured by high-resolution neutron powder diffraction up to 500 MPa

    NASA Astrophysics Data System (ADS)

    Fortes, A. Dominic; Suard, Emmanuelle; Lemée-Cailleau, Marie-Hélène; Pickard, Christopher J.; Needs, Richard J.

    2009-10-01

    We describe the results of a neutron powder diffraction study of perdeuterated ammonia monohydrate (AMH, ND3ṡD2O) carried out in the range 102state of AMH I has parameters, V0=248.00(2) Å3, K0=7.33(3) GPa with the first pressure derivative of K0 fixed at the value obtained in ab initio calculations, (∂K0/∂P)T=K0'=5.3; the implied value of the second derivative is therefore (∂2K0/∂P2)T=K0″=-0.94(1) GPa-1. At 351 MPa, we observed that the transition from AMH I to AMH II occurred over a period of 90 min, with an associated reduction in molar volume of 4.6% and an increase in the incompressibility of 19.6%.

  20. Fine Aerosol Bulk Composition Measured on WP-3D Research Aircraft in Vicinity of the Northeastern United States - Results from NEAQS

    NASA Technical Reports Server (NTRS)

    Peltier, R. E.; Sullivan, A. P.; Weber, R. J.; Brock, C. A.; Wollny, A. G.; Holloway, J. S.; deGouw, J. A.; Warneke, C.

    2007-01-01

    During the New England Air Quality Study (NEAQS) in the summer of 2004, airborne measurements were made of the major inorganic ions and the water-soluble organic carbon (WSOC) of the submicron (PM(sub 1.0)) aerosol. These and ancillary data are used to describe the overall aerosol chemical characteristics encountered during the study. Fine particle mass was estimated from particle volume and a calculated density based on measured particle composition. Fine particle organic matter (OM) was estimated from WSOC and a mass balance analysis. The aerosol over the northeastern United States (U.S.) and Canada was predominantly sulfate and associated ammonium, and organic components, although in unique plumes additional ionic components were also periodically above detection limits. In power generation regions, and especially in the Ohio River Valley region, the aerosol tended to be predominantly sulfate (approximately 60% micro gram /micro gram) and apparently acidic, based on an excess of measured anions compared to cations. In all other regions where sulfate concentrations were lower and a smaller fraction of overall mass, the cations and anions were balanced suggesting a more neutral aerosol. In contrast, the WSOC and estimated OM were more spatially uniform and the fraction of OM relative to PM mass was largely influenced by sources of sulfate. The study median OM mass fraction was 40%. Throughout the study region, sulfate and organic aerosol mass were highest near the surface and decreased rapidly with increasing altitude. The relative fraction of organic mass to sulfate was similar throughout all altitudes within the boundary layer (altitude less than 2.5 km), but was significantly higher at altitude layers in the free troposphere (above 2.5 km). A number of distinct biomass burning plumes from fires in Alaska and the Yukon were periodically intercepted, mostly at altitudes between 3 and 4 km. These plumes were associated with highest aerosol concentrations of the

  1. Effects of p67phox on the mitochondrial oxidative state in the kidney of Dahl salt-sensitive rats: optical fluorescence 3-D cryoimaging.

    PubMed

    Salehpour, F; Ghanian, Z; Yang, C; Zheleznova, N N; Kurth, T; Dash, R K; Cowley, A W; Ranji, M

    2015-08-15

    The goal of the present study was to quantify and correlate the contribution of the cytosolic p67(phox) subunit of NADPH oxidase 2 to mitochondrial oxidative stress in the kidneys of the Dahl salt-sensitive (SS) hypertensive rat. Whole kidney redox states were uniquely assessed using a custom-designed optical fluorescence three-dimensional cryoimager to acquire multichannel signals of the intrinsic fluorophores NADH and FAD. SS rats were compared with SS rats in which the cytosolic subunit p67(phox) was rendered functionally inactive by zinc finger nuclease mutation of the gene (SS(p67phox)-null rats). Kidneys of SS rats fed a 0.4% NaCl diet exhibited significantly (P = 0.023) lower tissue redox ratio (NADH/FAD; 1.42 ± 0.06, n = 5) than SS(p67phox)-null rats (1.64 ± 0.07, n = 5), indicating reduced levels of mitochondrial electron transport chain metabolic activity and enhanced oxidative stress in SS rats. When fed a 4.0% salt diet for 21 days, both strains exhibited significantly lower tissue redox ratios (P < 0.001; SS rats: 1.03 ± 0.05, n = 9, vs. SS(p67phox)-null rats: 1.46 ± 0.04, n = 7) than when fed a 0.4% salt, but the ratio was still significantly higher in SS(p67phox) rats at the same salt level as SS rats. These results are consistent with results from previous studies that found elevated medullary interstitial fluid concentrations of superoxide and H2O2 in the medulla of SS rats. We conclude that the p67(phox) subunit of NADPH oxidase 2 plays an important role in the excess production of ROS from mitochondria in the renal medulla of the SS rat.

  2. Investigation, development and application of optimal output feedback theory. Volume 2: Development of an optimal, limited state feedback outer-loop digital flight control system for 3-D terminal area operation

    NASA Technical Reports Server (NTRS)

    Broussard, J. R.; Halyo, N.

    1984-01-01

    This report contains the development of a digital outer-loop three dimensional radio navigation (3-D RNAV) flight control system for a small commercial jet transport. The outer-loop control system is designed using optimal stochastic limited state feedback techniques. Options investigated using the optimal limited state feedback approach include integrated versus hierarchical control loop designs, 20 samples per second versus 5 samples per second outer-loop operation and alternative Type 1 integration command errors. Command generator tracking techniques used in the digital control design enable the jet transport to automatically track arbitrary curved flight paths generated by waypoints. The performance of the design is demonstrated using detailed nonlinear aircraft simulations in the terminal area, frequency domain multi-input sigma plots, frequency domain single-input Bode plots and closed-loop poles. The response of the system to a severe wind shear during a landing approach is also presented.

  3. 3D Imaging by Mass Spectrometry: A New Frontier

    PubMed Central

    Seeley, Erin H.; Caprioli, Richard M.

    2012-01-01

    Summary Imaging mass spectrometry can generate three-dimensional volumes showing molecular distributions in an entire organ or animal through registration and stacking of serial tissue sections. Here we review the current state of 3D imaging mass spectrometry as well as provide insights and perspectives on the process of generating 3D mass spectral data along with a discussion of the process necessary to generate a 3D image volume. PMID:22276611

  4. Valence bond distribution and correlation in bipartite Heisenberg antiferromagnets

    NASA Astrophysics Data System (ADS)

    Schwandt, David; Alet, Fabien; Oshikawa, Masaki

    2014-03-01

    Every singlet state of a quantum spin-1/2 system can be decomposed into a linear combination of valence bond basis states. The range of valence bonds within this linear combination as well as the correlations between them can reveal the nature of the singlet state and are key ingredients in variational calculations. In this work, we study the bipartite valence bond distributions and their correlations within the ground state of the Heisenberg antiferromagnet on bipartite lattices. In terms of field theory, this problem can be mapped to correlation functions near a boundary. In dimension d ≥2, a nonlinear σ model analysis reveals that at long distances the probability distribution P (r) of valence bond lengths decays as |r|-d-1 and that valence bonds are uncorrelated. By a bosonization analysis, we also obtain P(r )∝|r|-d-1 in d =1 despite the different mechanism. On the other hand, we find that correlations between valence bonds are important even at large distances in d =1, in stark contrast to d ≥2. The analytical results are confirmed by high-precision quantum Monte Carlo simulations in d =1, 2, and 3. We develop a single-projection loop variant of the valence bond projection algorithm, which is well designed to compute valence bond probabilities and for which we provide algorithmic details.

  5. Forensic 3D scene reconstruction

    NASA Astrophysics Data System (ADS)

    Little, Charles Q.; Small, Daniel E.; Peters, Ralph R.; Rigdon, J. B.

    2000-05-01

    Traditionally law enforcement agencies have relied on basic measurement and imaging tools, such as tape measures and cameras, in recording a crime scene. A disadvantage of these methods is that they are slow and cumbersome. The development of a portable system that can rapidly record a crime scene with current camera imaging, 3D geometric surface maps, and contribute quantitative measurements such as accurate relative positioning of crime scene objects, would be an asset to law enforcement agents in collecting and recording significant forensic data. The purpose of this project is to develop a fieldable prototype of a fast, accurate, 3D measurement and imaging system that would support law enforcement agents to quickly document and accurately record a crime scene.

  6. 3D Printable Graphene Composite.

    PubMed

    Wei, Xiaojun; Li, Dong; Jiang, Wei; Gu, Zheming; Wang, Xiaojuan; Zhang, Zengxing; Sun, Zhengzong

    2015-07-08

    In human being's history, both the Iron Age and Silicon Age thrived after a matured massive processing technology was developed. Graphene is the most recent superior material which could potentially initialize another new material Age. However, while being exploited to its full extent, conventional processing methods fail to provide a link to today's personalization tide. New technology should be ushered in. Three-dimensional (3D) printing fills the missing linkage between graphene materials and the digital mainstream. Their alliance could generate additional stream to push the graphene revolution into a new phase. Here we demonstrate for the first time, a graphene composite, with a graphene loading up to 5.6 wt%, can be 3D printable into computer-designed models. The composite's linear thermal coefficient is below 75 ppm·°C(-1) from room temperature to its glass transition temperature (Tg), which is crucial to build minute thermal stress during the printing process.

  7. Forensic 3D Scene Reconstruction

    SciTech Connect

    LITTLE,CHARLES Q.; PETERS,RALPH R.; RIGDON,J. BRIAN; SMALL,DANIEL E.

    1999-10-12

    Traditionally law enforcement agencies have relied on basic measurement and imaging tools, such as tape measures and cameras, in recording a crime scene. A disadvantage of these methods is that they are slow and cumbersome. The development of a portable system that can rapidly record a crime scene with current camera imaging, 3D geometric surface maps, and contribute quantitative measurements such as accurate relative positioning of crime scene objects, would be an asset to law enforcement agents in collecting and recording significant forensic data. The purpose of this project is to develop a feasible prototype of a fast, accurate, 3D measurement and imaging system that would support law enforcement agents to quickly document and accurately record a crime scene.

  8. 3D Printed Robotic Hand

    NASA Technical Reports Server (NTRS)

    Pizarro, Yaritzmar Rosario; Schuler, Jason M.; Lippitt, Thomas C.

    2013-01-01

    Dexterous robotic hands are changing the way robots and humans interact and use common tools. Unfortunately, the complexity of the joints and actuations drive up the manufacturing cost. Some cutting edge and commercially available rapid prototyping machines now have the ability to print multiple materials and even combine these materials in the same job. A 3D model of a robotic hand was designed using Creo Parametric 2.0. Combining "hard" and "soft" materials, the model was printed on the Object Connex350 3D printer with the purpose of resembling as much as possible the human appearance and mobility of a real hand while needing no assembly. After printing the prototype, strings where installed as actuators to test mobility. Based on printing materials, the manufacturing cost of the hand was $167, significantly lower than other robotic hands without the actuators since they have more complex assembly processes.

  9. 3D light scanning macrography.

    PubMed

    Huber, D; Keller, M; Robert, D

    2001-08-01

    The technique of 3D light scanning macrography permits the non-invasive surface scanning of small specimens at magnifications up to 200x. Obviating both the problem of limited depth of field inherent to conventional close-up macrophotography and the metallic coating required by scanning electron microscopy, 3D light scanning macrography provides three-dimensional digital images of intact specimens without the loss of colour, texture and transparency information. This newly developed technique offers a versatile, portable and cost-efficient method for the non-invasive digital and photographic documentation of small objects. Computer controlled device operation and digital image acquisition facilitate fast and accurate quantitative morphometric investigations, and the technique offers a broad field of research and educational applications in biological, medical and materials sciences. PMID:11489078

  10. [Real time 3D echocardiography

    NASA Technical Reports Server (NTRS)

    Bauer, F.; Shiota, T.; Thomas, J. D.

    2001-01-01

    Three-dimensional representation of the heart is an old concern. Usually, 3D reconstruction of the cardiac mass is made by successive acquisition of 2D sections, the spatial localisation and orientation of which require complex guiding systems. More recently, the concept of volumetric acquisition has been introduced. A matricial emitter-receiver probe complex with parallel data processing provides instantaneous of a pyramidal 64 degrees x 64 degrees volume. The image is restituted in real time and is composed of 3 planes (planes B and C) which can be displaced in all spatial directions at any time during acquisition. The flexibility of this system of acquisition allows volume and mass measurement with greater accuracy and reproducibility, limiting inter-observer variability. Free navigation of the planes of investigation allows reconstruction for qualitative and quantitative analysis of valvular heart disease and other pathologies. Although real time 3D echocardiography is ready for clinical usage, some improvements are still necessary to improve its conviviality. Then real time 3D echocardiography could be the essential tool for understanding, diagnosis and management of patients.

  11. [Real time 3D echocardiography].

    PubMed

    Bauer, F; Shiota, T; Thomas, J D

    2001-07-01

    Three-dimensional representation of the heart is an old concern. Usually, 3D reconstruction of the cardiac mass is made by successive acquisition of 2D sections, the spatial localisation and orientation of which require complex guiding systems. More recently, the concept of volumetric acquisition has been introduced. A matricial emitter-receiver probe complex with parallel data processing provides instantaneous of a pyramidal 64 degrees x 64 degrees volume. The image is restituted in real time and is composed of 3 planes (planes B and C) which can be displaced in all spatial directions at any time during acquisition. The flexibility of this system of acquisition allows volume and mass measurement with greater accuracy and reproducibility, limiting inter-observer variability. Free navigation of the planes of investigation allows reconstruction for qualitative and quantitative analysis of valvular heart disease and other pathologies. Although real time 3D echocardiography is ready for clinical usage, some improvements are still necessary to improve its conviviality. Then real time 3D echocardiography could be the essential tool for understanding, diagnosis and management of patients. PMID:11494630

  12. Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study

    NASA Astrophysics Data System (ADS)

    Brena, Barbara; Puglia, Carla; de Simone, Monica; Coreno, Marcello; Tarafder, Kartick; Feyer, Vitaly; Banerjee, Rudra; Göthelid, Emmanuelle; Sanyal, Biplab; Oppeneer, Peter M.; Eriksson, Olle

    2011-02-01

    The electronic structure of iron phthalocyanine (FePc) in the valence region was examined within a joint theoretical-experimental collaboration. Particular emphasis was placed on the determination of the energy position of the Fe 3d levels in proximity of the highest occupied molecular orbital (HOMO). Photoelectron spectroscopy (PES) measurements were performed on FePc in gas phase at several photon energies in the interval between 21 and 150 eV. Significant variations of the relative intensities were observed, indicating a different elemental and atomic orbital composition of the highest lying spectral features. The electronic structure of a single FePc molecule was first computed by quantum chemical calculations by means of density functional theory (DFT). The hybrid Becke 3-parameter, Lee, Yang and Parr (B3LYP) functional and the semilocal 1996 functional of Perdew, Burke and Ernzerhof (PBE) of the generalized gradient approximation (GGA-)type, exchange-correlation functionals were used. The DFT/B3LYP calculations find that the HOMO is a doubly occupied π-type orbital formed by the carbon 2p electrons, and the HOMO-1 is a mixing of carbon 2p and iron 3d electrons. In contrast, the DFT/PBE calculations find an iron 3d contribution in the HOMO. The experimental photoelectron spectra of the valence band taken at different energies were simulated by means of the Gelius model, taking into account the atomic subshell photoionization cross sections. Moreover, calculations of the electronic structure of FePc using the GGA+U method were performed, where the strong correlations of the Fe 3d electronic states were incorporated through the Hubbard model. Through a comparison with our quantum chemical calculations we find that the best agreement with the experimental results is obtained for a Ueff value of 5 eV.

  13. GPU-Accelerated Denoising in 3D (GD3D)

    2013-10-01

    The raw computational power GPU Accelerators enables fast denoising of 3D MR images using bilateral filtering, anisotropic diffusion, and non-local means. This software addresses two facets of this promising application: what tuning is necessary to achieve optimal performance on a modern GPU? And what parameters yield the best denoising results in practice? To answer the first question, the software performs an autotuning step to empirically determine optimal memory blocking on the GPU. To answer themore » second, it performs a sweep of algorithm parameters to determine the combination that best reduces the mean squared error relative to a noiseless reference image.« less

  14. Alignment of continuous video onto 3D point clouds.

    PubMed

    Zhao, Wenyi; Nister, David; Hsu, Steve

    2005-08-01

    We propose a general framework for aligning continuous (oblique) video onto 3D sensor data. We align a point cloud computed from the video onto the point cloud directly obtained from a 3D sensor. This is in contrast to existing techniques where the 2D images are aligned to a 3D model derived from the 3D sensor data. Using point clouds enables the alignment for scenes full of objects that are difficult to model; for example, trees. To compute 3D point clouds from video, motion stereo is used along with a state-of-the-art algorithm for camera pose estimation. Our experiments with real data demonstrate the advantages of the proposed registration algorithm for texturing models in large-scale semiurban environments. The capability to align video before a 3D model is built from the 3D sensor data offers new practical opportunities for 3D modeling. We introduce a novel modeling-through-registration approach that fuses 3D information from both the 3D sensor and the video. Initial experiments with real data illustrate the potential of the proposed approach.

  15. 3D visualization for medical volume segmentation validation

    NASA Astrophysics Data System (ADS)

    Eldeib, Ayman M.

    2002-05-01

    This paper presents a 3-D visualization tool that manipulates and/or enhances by user input the segmented targets and other organs. A 3-D visualization tool is developed to create a precise and realistic 3-D model from CT/MR data set for manipulation in 3-D and permitting physician or planner to look through, around, and inside the various structures. The 3-D visualization tool is designed to assist and to evaluate the segmentation process. It can control the transparency of each 3-D object. It displays in one view a 2-D slice (axial, coronal, and/or sagittal)within a 3-D model of the segmented tumor or structures. This helps the radiotherapist or the operator to evaluate the adequacy of the generated target compared to the original 2-D slices. The graphical interface enables the operator to easily select a specific 2-D slice of the 3-D volume data set. The operator is enabled to manually override and adjust the automated segmentation results. After correction, the operator can see the 3-D model again and go back and forth till satisfactory segmentation is obtained. The novelty of this research work is in using state-of-the-art of image processing and 3-D visualization techniques to facilitate a process of a medical volume segmentation validation and assure the accuracy of the volume measurement of the structure of interest.

  16. Fabricating 3D figurines with personalized faces.

    PubMed

    Tena, J Rafael; Mahler, Moshe; Beeler, Thabo; Grosse, Max; Hengchin Yeh; Matthews, Iain

    2013-01-01

    We present a semi-automated system for fabricating figurines with faces that are personalised to the individual likeness of the customer. The efficacy of the system has been demonstrated by commercial deployments at Walt Disney World Resort and Star Wars Celebration VI in Orlando Florida. Although the system is semi automated, human intervention is limited to a few simple tasks to maintain the high throughput and consistent quality required for commercial application. In contrast to existing systems that fabricate custom heads that are assembled to pre-fabricated plastic bodies, our system seamlessly integrates 3D facial data with a predefined figurine body into a unique and continuous object that is fabricated as a single piece. The combination of state-of-the-art 3D capture, modelling, and printing that are the core of our system provide the flexibility to fabricate figurines whose complexity is only limited by the creativity of the designer.

  17. Fabricating 3D figurines with personalized faces.

    PubMed

    Tena, J Rafael; Mahler, Moshe; Beeler, Thabo; Grosse, Max; Hengchin Yeh; Matthews, Iain

    2013-01-01

    We present a semi-automated system for fabricating figurines with faces that are personalised to the individual likeness of the customer. The efficacy of the system has been demonstrated by commercial deployments at Walt Disney World Resort and Star Wars Celebration VI in Orlando Florida. Although the system is semi automated, human intervention is limited to a few simple tasks to maintain the high throughput and consistent quality required for commercial application. In contrast to existing systems that fabricate custom heads that are assembled to pre-fabricated plastic bodies, our system seamlessly integrates 3D facial data with a predefined figurine body into a unique and continuous object that is fabricated as a single piece. The combination of state-of-the-art 3D capture, modelling, and printing that are the core of our system provide the flexibility to fabricate figurines whose complexity is only limited by the creativity of the designer. PMID:24808129

  18. 3D Elevation Program: summary for Vermont

    USGS Publications Warehouse

    Carswell, William J.

    2015-01-01

    The National Enhanced Elevation Assessment evaluated multiple elevation data acquisition options to determine the optimal data quality and data replacement cycle relative to cost to meet the identified requirements of the user community. The evaluation demonstrated that lidar acquisition at quality level 2 for the conterminous United States and quality level 5 interferometric synthetic aperture radar (ifsar) data for Alaska with a 6- to 10-year acquisition cycle provided the highest benefit/cost ratios. The 3D Elevation Program (3DEP) initiative selected an 8-year acquisition cycle for the respective quality levels. 3DEP, managed by the U.S. Geological Survey, the Office of Management and Budget Circular A–16 lead agency for terrestrial elevation data, responds to the growing need for high-quality topographic data and a wide range of other 3D representations of the Nation’s natural and constructed features.

  19. 3D Elevation Program: summary for Nebraska

    USGS Publications Warehouse

    Carswell, William J.

    2015-01-01

    The National Enhanced Elevation Assessment evaluated multiple elevation data acquisition options to determine the optimal data quality and data replacement cycle relative to cost to meet the identified requirements of the user community. The evaluation demonstrated that lidar acquisition at quality level 2 for the conterminous United States and quality level 5 interferometric synthetic aperture radar (ifsar) data for Alaska with a 6- to 10-year acquisition cycle provided the highest benefit/cost ratios. The 3D Elevation Program (3DEP) initiative selected an 8-year acquisition cycle for the respective quality levels. 3DEP, managed by the U.S. Geological Survey, the Office of Management and Budget Circular A–16 lead agency for terrestrial elevation data, responds to the growing need for high-quality topographic data and a wide range of other 3D representations of the Nation’s natural and constructed features.

  20. Magmatic Systems in 3-D

    NASA Astrophysics Data System (ADS)

    Kent, G. M.; Harding, A. J.; Babcock, J. M.; Orcutt, J. A.; Bazin, S.; Singh, S.; Detrick, R. S.; Canales, J. P.; Carbotte, S. M.; Diebold, J.

    2002-12-01

    Multichannel seismic (MCS) images of crustal magma chambers are ideal targets for advanced visualization techniques. In the mid-ocean ridge environment, reflections originating at the melt-lens are well separated from other reflection boundaries, such as the seafloor, layer 2A and Moho, which enables the effective use of transparency filters. 3-D visualization of seismic reflectivity falls into two broad categories: volume and surface rendering. Volumetric-based visualization is an extremely powerful approach for the rapid exploration of very dense 3-D datasets. These 3-D datasets are divided into volume elements or voxels, which are individually color coded depending on the assigned datum value; the user can define an opacity filter to reject plotting certain voxels. This transparency allows the user to peer into the data volume, enabling an easy identification of patterns or relationships that might have geologic merit. Multiple image volumes can be co-registered to look at correlations between two different data types (e.g., amplitude variation with offsets studies), in a manner analogous to draping attributes onto a surface. In contrast, surface visualization of seismic reflectivity usually involves producing "fence" diagrams of 2-D seismic profiles that are complemented with seafloor topography, along with point class data, draped lines and vectors (e.g. fault scarps, earthquake locations and plate-motions). The overlying seafloor can be made partially transparent or see-through, enabling 3-D correlations between seafloor structure and seismic reflectivity. Exploration of 3-D datasets requires additional thought when constructing and manipulating these complex objects. As numbers of visual objects grow in a particular scene, there is a tendency to mask overlapping objects; this clutter can be managed through the effective use of total or partial transparency (i.e., alpha-channel). In this way, the co-variation between different datasets can be investigated

  1. Sol-gel synthesis, phase composition, morphological and structural characterization of Ca10(PO4)6(OH)2: XRD, FTIR, SEM, 3D SEM and solid-state NMR studies

    NASA Astrophysics Data System (ADS)

    Kareiva, Simonas; Klimavicius, Vytautas; Momot, Aleksandr; Kausteklis, Jonas; Prichodko, Aleksandra; Dagys, Laurynas; Ivanauskas, Feliksas; Sakirzanovas, Simas; Balevicius, Vytautas; Kareiva, Aivaras

    2016-09-01

    Aqueous sol-gel chemistry route based on ammonium-hydrogen phosphate as the phosphorus precursor, calcium acetate monohydrate as source of calcium ions, and 1,2-ethylendiaminetetraacetic acid (EDTA), or 1,2-diaminocyclohexanetetracetic acid (DCTA), or tartaric acid (TA), or ethylene glycol (EG), or glycerol (GL) as complexing agents have been used to prepare calcium hydroxyapatite (Ca10(PO4)6(OH)2, CHAp). The phase transformations, composition, and structural changes in the polycrystalline samples were studied by infrared spectroscopy (FTIR), X-ray powder diffraction analysis (XRD), and scanning electron microscopy (SEM). The local short-range (nano- and mezo-) scale effects in CHAp were studied using solid-state NMR spectroscopy. The spatial 3D data from the SEM images of CHAp samples obtained by TA, EG and GL sol-gel routes were recovered for the first time to our knowledge.

  2. Multidimensional x-ray spectroscopy of valence and core excitations in cysteine

    PubMed Central

    Biggs, Jason D.; Zhang, Yu; Healion, Daniel; Mukamel, Shaul

    2013-01-01

    Several nonlinear spectroscopy experiments which employ broadband x-ray pulses to probe the coupling between localized core and delocalized valence excitation are simulated for the amino acid cysteine at the K-edges of oxygen and nitrogen and the K- and L-edges of sulfur. We focus on two-dimensional (2D) and 3D signals generated by two- and three-pulse stimulated x-ray Raman spectroscopy (SXRS) with frequency-dispersed probe. We show how the four-pulse x-ray signals \\documentclass[12pt]{minimal}\\begin{document}${\\bm k}_\\mathrm{I} =-{\\bm k} _1+{\\bm k} _2+{\\bm k} _3$\\end{document}kI=−k1+k2+k3 and \\documentclass[12pt]{minimal}\\begin{document}${\\bm k}_\\mathrm{II} ={\\bm k} _1-{\\bm k} _2+{\\bm k} _3$\\end{document}k II =k1−k2+k3 can give new 3D insight into the SXRS signals. The coupling between valence- and core-excited states can be visualized in three-dimensional plots, revealing the origin of the polarizability that controls the simpler pump-probe SXRS signals. PMID:24981531

  3. Interactive 3D Mars Visualization

    NASA Technical Reports Server (NTRS)

    Powell, Mark W.

    2012-01-01

    The Interactive 3D Mars Visualization system provides high-performance, immersive visualization of satellite and surface vehicle imagery of Mars. The software can be used in mission operations to provide the most accurate position information for the Mars rovers to date. When integrated into the mission data pipeline, this system allows mission planners to view the location of the rover on Mars to 0.01-meter accuracy with respect to satellite imagery, with dynamic updates to incorporate the latest position information. Given this information so early in the planning process, rover drivers are able to plan more accurate drive activities for the rover than ever before, increasing the execution of science activities significantly. Scientifically, this 3D mapping information puts all of the science analyses to date into geologic context on a daily basis instead of weeks or months, as was the norm prior to this contribution. This allows the science planners to judge the efficacy of their previously executed science observations much more efficiently, and achieve greater science return as a result. The Interactive 3D Mars surface view is a Mars terrain browsing software interface that encompasses the entire region of exploration for a Mars surface exploration mission. The view is interactive, allowing the user to pan in any direction by clicking and dragging, or to zoom in or out by scrolling the mouse or touchpad. This set currently includes tools for selecting a point of interest, and a ruler tool for displaying the distance between and positions of two points of interest. The mapping information can be harvested and shared through ubiquitous online mapping tools like Google Mars, NASA WorldWind, and Worldwide Telescope.

  4. What Lies Ahead (3-D)

    NASA Technical Reports Server (NTRS)

    2004-01-01

    This 3-D cylindrical-perspective mosaic taken by the navigation camera on the Mars Exploration Rover Spirit on sol 82 shows the view south of the large crater dubbed 'Bonneville.' The rover will travel toward the Columbia Hills, seen here at the upper left. The rock dubbed 'Mazatzal' and the hole the rover drilled in to it can be seen at the lower left. The rover's position is referred to as 'Site 22, Position 32.' This image was geometrically corrected to make the horizon appear flat.

  5. Making Inexpensive 3-D Models

    NASA Astrophysics Data System (ADS)

    Manos, Harry

    2016-03-01

    Visual aids are important to student learning, and they help make the teacher's job easier. Keeping with the TPT theme of "The Art, Craft, and Science of Physics Teaching," the purpose of this article is to show how teachers, lacking equipment and funds, can construct a durable 3-D model reference frame and a model gravity well tailored to specific class lessons. Most of the supplies are readily available in the home or at school: rubbing alcohol, a rag, two colors of spray paint, art brushes, and masking tape. The cost of these supplies, if you don't have them, is less than 20.

  6. 3D Printed Shelby Cobra

    SciTech Connect

    Love, Lonnie

    2015-01-09

    ORNL's newly printed 3D Shelby Cobra was showcased at the 2015 NAIAS in Detroit. This "laboratory on wheels" uses the Shelby Cobra design, celebrating the 50th anniversary of this model and honoring the first vehicle to be voted a national monument. The Shelby was printed at the Department of Energy’s Manufacturing Demonstration Facility at ORNL using the BAAM (Big Area Additive Manufacturing) machine and is intended as a “plug-n-play” laboratory on wheels. The Shelby will allow research and development of integrated components to be tested and enhanced in real time, improving the use of sustainable, digital manufacturing solutions in the automotive industry.

  7. Multiple boron-boron bonds in neutral molecules: an insight from the extended transition state method and the natural orbitals for chemical valence scheme.

    PubMed

    Mitoraj, Mariusz P; Michalak, Artur

    2011-03-21

    We have analyzed the character of B═B and B≡B bonds in the neutral molecules of general form: LHB═BHL (2-L) and LB≡BL (3-L), for various ancillary ligands L attached to the boron center, based on a recently developed method that combines the extended transition state scheme with the theory of natural orbitals for chemical valence (ETS-NOCV). In the case of molecules with the B═B bond, 2-L, we have included L = PMe(3), PF(3), PCl(3), PH(3), C(3)H(4)N(2)═C(NHCH)(2), whereas for molecules containing the B≡B connection, 3-L, the following ligands were considered L = CO, PMe(3), PCl(3), (Me(2)NCH(2)CH(2)O)(2)Ge. The results led us to conclude that use of phosphorus ligands leads to strengthening of the B═B bond by 6.4 kcal/mol (for 2-PMe(3)), by 4.4 (for 2-PF(3)) and by 9.2 (for 2-PH(3)), when compared to a molecule developed on the experimental basis, 2-C(3)H(4)N(2) (ΔE(total) = -118.3 kcal/mol). The ETS scheme has shown that all contributions, that is, (i) orbital interaction ΔE(orb), (ii) Pauli repulsion ΔE(Pauli), and (iii) electrostatic stabilization ΔE(elstat), are important in determining the trend in the B═B bond energies, ΔE(total). ETS-NOCV results revealed that both σ(B═B) and π(B═B) contributions are responsible for the changes in ΔE(orb) values. All considered molecules of the type LB≡BL, 3-L, exhibit a stronger B≡B bond when compared to a double B═B connection in 2-L (|ΔE(total)| is lower by 11.8-42.5 kcal/mol, depending on the molecule). The main reason is a lower Pauli repulsion contribution noted for 3-CO, 3-PMe(3), and 3-PCl(3) molecules. In addition, in the case of 3-PMe(3) and 3-PCl(3), the orbital interaction term is more stabilizing; however, the effect is less pronounced compared to the drop in the Pauli repulsion term. In all of the systems with double and triple boron-boron bonds, the electronic factor (ΔE(orb)) dominates over the electrostatic contribution (ΔE(elstat)). Finally, the strongest B

  8. 3-D textile reinforcements in composite materials

    SciTech Connect

    Miravete, A.

    1999-11-01

    Laminated composite materials have been used in structural applications since the 1960s. However, their high cost and inability to accommodate fibers in the laminate`s thickness direction greatly reduce their damage tolerance and impact resistance. The second generation of materials--3-D textile reinforced composites--offers significant cost reduction, and by incorporating reinforcement in the thickness direction, dramatically increases damage tolerance and impact resistance. However, methods for predicting mechanical properties of 3-D textile reinforced composite materials tend to be more complex. These materials also have disadvantages--particularly in regard to crimps in the yarns--that require more research. Textile preforms, micro- and macromechanical modeling, manufacturing processes, and characterization all need further development. As researchers overcome these problems, this new generation of composites will emerge as a highly competitive family of materials. This book provides a state-of-the-art account of this promising technology. In it, top experts describe the manufacturing processes, highlight the advantages, identify the main applications, analyze methods for predicting mechanical properties, and detail various reinforcement strategies, including grid structure, knitted fabric composites, and the braiding technique. Armed with the information in this book, readers will be prepared to better exploit the advantages of 3-D textile reinforced composites, overcome its disadvantages, and contribute to the further development of the technology.

  9. Robust hashing for 3D models

    NASA Astrophysics Data System (ADS)

    Berchtold, Waldemar; Schäfer, Marcel; Rettig, Michael; Steinebach, Martin

    2014-02-01

    3D models and applications are of utmost interest in both science and industry. With the increment of their usage, their number and thereby the challenge to correctly identify them increases. Content identification is commonly done by cryptographic hashes. However, they fail as a solution in application scenarios such as computer aided design (CAD), scientific visualization or video games, because even the smallest alteration of the 3D model, e.g. conversion or compression operations, massively changes the cryptographic hash as well. Therefore, this work presents a robust hashing algorithm for 3D mesh data. The algorithm applies several different bit extraction methods. They are built to resist desired alterations of the model as well as malicious attacks intending to prevent correct allocation. The different bit extraction methods are tested against each other and, as far as possible, the hashing algorithm is compared to the state of the art. The parameters tested are robustness, security and runtime performance as well as False Acceptance Rate (FAR) and False Rejection Rate (FRR), also the probability calculation of hash collision is included. The introduced hashing algorithm is kept adaptive e.g. in hash length, to serve as a proper tool for all applications in practice.

  10. Positional Awareness Map 3D (PAM3D)

    NASA Technical Reports Server (NTRS)

    Hoffman, Monica; Allen, Earl L.; Yount, John W.; Norcross, April Louise

    2012-01-01

    The Western Aeronautical Test Range of the National Aeronautics and Space Administration s Dryden Flight Research Center needed to address the aging software and hardware of its current situational awareness display application, the Global Real-Time Interactive Map (GRIM). GRIM was initially developed in the late 1980s and executes on older PC architectures using a Linux operating system that is no longer supported. Additionally, the software is difficult to maintain due to its complexity and loss of developer knowledge. It was decided that a replacement application must be developed or acquired in the near future. The replacement must provide the functionality of the original system, the ability to monitor test flight vehicles in real-time, and add improvements such as high resolution imagery and true 3-dimensional capability. This paper will discuss the process of determining the best approach to replace GRIM, and the functionality and capabilities of the first release of the Positional Awareness Map 3D.

  11. 3D acoustic atmospheric tomography

    NASA Astrophysics Data System (ADS)

    Rogers, Kevin; Finn, Anthony

    2014-10-01

    This paper presents a method for tomographically reconstructing spatially varying 3D atmospheric temperature profiles and wind velocity fields based. Measurements of the acoustic signature measured onboard a small Unmanned Aerial Vehicle (UAV) are compared to ground-based observations of the same signals. The frequency-shifted signal variations are then used to estimate the acoustic propagation delay between the UAV and the ground microphones, which are also affected by atmospheric temperature and wind speed vectors along each sound ray path. The wind and temperature profiles are modelled as the weighted sum of Radial Basis Functions (RBFs), which also allow local meteorological measurements made at the UAV and ground receivers to supplement any acoustic observations. Tomography is used to provide a full 3D reconstruction/visualisation of the observed atmosphere. The technique offers observational mobility under direct user control and the capacity to monitor hazardous atmospheric environments, otherwise not justifiable on the basis of cost or risk. This paper summarises the tomographic technique and reports on the results of simulations and initial field trials. The technique has practical applications for atmospheric research, sound propagation studies, boundary layer meteorology, air pollution measurements, analysis of wind shear, and wind farm surveys.

  12. Gravitation in 3D Spacetime

    NASA Astrophysics Data System (ADS)

    Laubenstein, John; Cockream, Kandi

    2009-05-01

    3D spacetime was developed by the IWPD Scale Metrics (SM) team using a coordinate system that translates n dimensions to n-1. 4-vectors are expressed in 3D along with a scaling factor representing time. Time is not orthogonal to the three spatial dimensions, but rather in alignment with an object's axis-of-motion. We have defined this effect as the object's ``orientation'' (X). The SM orientation (X) is equivalent to the orientation of the 4-velocity vector positioned tangent to its worldline, where X-1=θ+1 and θ is the angle of the 4-vector relative to the axis-of -motion. Both 4-vectors and SM appear to represent valid conceptualizations of the relationship between space and time. Why entertain SM? Scale Metrics gravity is quantized and may suggest a path for the full unification of gravitation with quantum theory. SM has been tested against current observation and is in agreement with the age of the universe, suggests a physical relationship between dark energy and dark matter, is in agreement with the accelerating expansion rate of the universe, contributes to the understanding of the fine-structure constant and provides a physical explanation of relativistic effects.

  13. 3D printed bionic ears.

    PubMed

    Mannoor, Manu S; Jiang, Ziwen; James, Teena; Kong, Yong Lin; Malatesta, Karen A; Soboyejo, Winston O; Verma, Naveen; Gracias, David H; McAlpine, Michael C

    2013-06-12

    The ability to three-dimensionally interweave biological tissue with functional electronics could enable the creation of bionic organs possessing enhanced functionalities over their human counterparts. Conventional electronic devices are inherently two-dimensional, preventing seamless multidimensional integration with synthetic biology, as the processes and materials are very different. Here, we present a novel strategy for overcoming these difficulties via additive manufacturing of biological cells with structural and nanoparticle derived electronic elements. As a proof of concept, we generated a bionic ear via 3D printing of a cell-seeded hydrogel matrix in the anatomic geometry of a human ear, along with an intertwined conducting polymer consisting of infused silver nanoparticles. This allowed for in vitro culturing of cartilage tissue around an inductive coil antenna in the ear, which subsequently enables readout of inductively-coupled signals from cochlea-shaped electrodes. The printed ear exhibits enhanced auditory sensing for radio frequency reception, and complementary left and right ears can listen to stereo audio music. Overall, our approach suggests a means to intricately merge biologic and nanoelectronic functionalities via 3D printing.

  14. 3D medical thermography device

    NASA Astrophysics Data System (ADS)

    Moghadam, Peyman

    2015-05-01

    In this paper, a novel handheld 3D medical thermography system is introduced. The proposed system consists of a thermal-infrared camera, a color camera and a depth camera rigidly attached in close proximity and mounted on an ergonomic handle. As a practitioner holding the device smoothly moves it around the human body parts, the proposed system generates and builds up a precise 3D thermogram model by incorporating information from each new measurement in real-time. The data is acquired in motion, thus it provides multiple points of view. When processed, these multiple points of view are adaptively combined by taking into account the reliability of each individual measurement which can vary due to a variety of factors such as angle of incidence, distance between the device and the subject and environmental sensor data or other factors influencing a confidence of the thermal-infrared data when captured. Finally, several case studies are presented to support the usability and performance of the proposed system.

  15. 3D printed bionic ears.

    PubMed

    Mannoor, Manu S; Jiang, Ziwen; James, Teena; Kong, Yong Lin; Malatesta, Karen A; Soboyejo, Winston O; Verma, Naveen; Gracias, David H; McAlpine, Michael C

    2013-06-12

    The ability to three-dimensionally interweave biological tissue with functional electronics could enable the creation of bionic organs possessing enhanced functionalities over their human counterparts. Conventional electronic devices are inherently two-dimensional, preventing seamless multidimensional integration with synthetic biology, as the processes and materials are very different. Here, we present a novel strategy for overcoming these difficulties via additive manufacturing of biological cells with structural and nanoparticle derived electronic elements. As a proof of concept, we generated a bionic ear via 3D printing of a cell-seeded hydrogel matrix in the anatomic geometry of a human ear, along with an intertwined conducting polymer consisting of infused silver nanoparticles. This allowed for in vitro culturing of cartilage tissue around an inductive coil antenna in the ear, which subsequently enables readout of inductively-coupled signals from cochlea-shaped electrodes. The printed ear exhibits enhanced auditory sensing for radio frequency reception, and complementary left and right ears can listen to stereo audio music. Overall, our approach suggests a means to intricately merge biologic and nanoelectronic functionalities via 3D printing. PMID:23635097

  16. 3D Printable Graphene Composite

    PubMed Central

    Wei, Xiaojun; Li, Dong; Jiang, Wei; Gu, Zheming; Wang, Xiaojuan; Zhang, Zengxing; Sun, Zhengzong

    2015-01-01

    In human being’s history, both the Iron Age and Silicon Age thrived after a matured massive processing technology was developed. Graphene is the most recent superior material which could potentially initialize another new material Age. However, while being exploited to its full extent, conventional processing methods fail to provide a link to today’s personalization tide. New technology should be ushered in. Three-dimensional (3D) printing fills the missing linkage between graphene materials and the digital mainstream. Their alliance could generate additional stream to push the graphene revolution into a new phase. Here we demonstrate for the first time, a graphene composite, with a graphene loading up to 5.6 wt%, can be 3D printable into computer-designed models. The composite’s linear thermal coefficient is below 75 ppm·°C−1 from room temperature to its glass transition temperature (Tg), which is crucial to build minute thermal stress during the printing process. PMID:26153673

  17. 3D Printable Graphene Composite

    NASA Astrophysics Data System (ADS)

    Wei, Xiaojun; Li, Dong; Jiang, Wei; Gu, Zheming; Wang, Xiaojuan; Zhang, Zengxing; Sun, Zhengzong

    2015-07-01

    In human being’s history, both the Iron Age and Silicon Age thrived after a matured massive processing technology was developed. Graphene is the most recent superior material which could potentially initialize another new material Age. However, while being exploited to its full extent, conventional processing methods fail to provide a link to today’s personalization tide. New technology should be ushered in. Three-dimensional (3D) printing fills the missing linkage between graphene materials and the digital mainstream. Their alliance could generate additional stream to push the graphene revolution into a new phase. Here we demonstrate for the first time, a graphene composite, with a graphene loading up to 5.6 wt%, can be 3D printable into computer-designed models. The composite’s linear thermal coefficient is below 75 ppm·°C-1 from room temperature to its glass transition temperature (Tg), which is crucial to build minute thermal stress during the printing process.

  18. LOTT RANCH 3D PROJECT

    SciTech Connect

    Larry Lawrence; Bruce Miller

    2004-09-01

    The Lott Ranch 3D seismic prospect located in Garza County, Texas is a project initiated in September of 1991 by the J.M. Huber Corp., a petroleum exploration and production company. By today's standards the 126 square mile project does not seem monumental, however at the time it was conceived it was the most intensive land 3D project ever attempted. Acquisition began in September of 1991 utilizing GEO-SEISMIC, INC., a seismic data contractor. The field parameters were selected by J.M. Huber, and were of a radical design. The recording instruments used were GeoCor IV amplifiers designed by Geosystems Inc., which record the data in signed bit format. It would not have been practical, if not impossible, to have processed the entire raw volume with the tools available at that time. The end result was a dataset that was thought to have little utility due to difficulties in processing the field data. In 1997, Yates Energy Corp. located in Roswell, New Mexico, formed a partnership to further develop the project. Through discussions and meetings with Pinnacle Seismic, it was determined that the original Lott Ranch 3D volume could be vastly improved upon reprocessing. Pinnacle Seismic had shown the viability of improving field-summed signed bit data on smaller 2D and 3D projects. Yates contracted Pinnacle Seismic Ltd. to perform the reprocessing. This project was initiated with high resolution being a priority. Much of the potential resolution was lost through the initial summing of the field data. Modern computers that are now being utilized have tremendous speed and storage capacities that were cost prohibitive when this data was initially processed. Software updates and capabilities offer a variety of quality control and statics resolution, which are pertinent to the Lott Ranch project. The reprocessing effort was very successful. The resulting processed data-set was then interpreted using modern PC-based interpretation and mapping software. Production data, log data

  19. A method for the calibration of 3D ultrasound transducers

    NASA Astrophysics Data System (ADS)

    Hastenteufel, Mark; Mottl-Link, Sibylle; Wolf, Ivo; de Simone, Raffaele; Meinzer, Hans-Peter

    2003-05-01

    Background: Three-dimensional (3D) ultrasound has a great potential in medical diagnostics. However, there are also some limitations of 3D ultrasound, e.g., in some situations morphology cannot be imaged accurately due to acoustical shadows. Acquiring 3D datasets from multiple positions can overcome some of these limitations. Prior to that a calibration of the ultrasound probe is necessary. Most calibration methods descibed rely on two-dimensional data. We describe a calibration method that uses 3D data. Methods: We have developed a 3D calibration method based on single-point cross-wire calibration using registration techniques for automatic detection of cross centers. For the calibration a cross consisting of three orthogonal wires is imaged. A model-to-image registration method is used to determine the cross center. Results: Due to the use of 3D data less acquisitions and no special protocols are necessary. The influence of noise is reduced. By means of the registration method the time-consuming steps of image plane alignment and manual cross center determination becomes dispensable. Conclusion: A 3D calibration method for ultrasound transducers is described. The calibration method is the base to extend state-of-the-art 3D ultrasound devices, i.e., to acquire multiple 3D, either morphological or functional (Doppler), datasets.

  20. Dual-view 3D displays based on integral imaging

    NASA Astrophysics Data System (ADS)

    Wang, Qiong-Hua; Deng, Huan; Wu, Fei

    2016-03-01

    We propose three dual-view integral imaging (DVII) three-dimensional (3D) displays. In the spatial-multiplexed DVII 3D display, each elemental image (EI) is cut into a left and right sub-EIs, and they are refracted to the left and right viewing zones by the corresponding micro-lens array (MLA). Different 3D images are reconstructed in the left and right viewing zones, and the viewing angle is decreased. In the DVII 3D display using polarizer parallax barriers, a polarizer parallax barrier is used in front of both the display panel and the MLA. The polarizer parallax barrier consists of two parts with perpendicular polarization directions. The elemental image array (EIA) is cut to left and right parts. The lights emitted from the left part are modulated by the left MLA and reconstruct a 3D image in the right viewing zone, whereas the lights emitted from the right part reconstruct another 3D image in the left viewing zone. The 3D resolution is decreased. In the time-multiplexed DVII 3D display, an orthogonal polarizer array is attached onto both the display panel and the MLA. The orthogonal polarizer array consists of horizontal and vertical polarizer units and the polarization directions of the adjacent units are orthogonal. In State 1, each EI is reconstructed by its corresponding micro-lens, whereas in State 2, each EI is reconstructed by its adjacent micro-lens. 3D images 1 and 2 are reconstructed alternately with a refresh rate up to 120HZ. The viewing angle and 3D resolution are the same as the conventional II 3D display.

  1. Registration of 3D spectral OCT volumes using 3D SIFT feature point matching

    NASA Astrophysics Data System (ADS)

    Niemeijer, Meindert; Garvin, Mona K.; Lee, Kyungmoo; van Ginneken, Bram; Abràmoff, Michael D.; Sonka, Milan

    2009-02-01

    The recent introduction of next generation spectral OCT scanners has enabled routine acquisition of high resolution, 3D cross-sectional volumetric images of the retina. 3D OCT is used in the detection and management of serious eye diseases such as glaucoma and age-related macular degeneration. For follow-up studies, image registration is a vital tool to enable more precise, quantitative comparison of disease states. This work presents a registration method based on a recently introduced extension of the 2D Scale-Invariant Feature Transform (SIFT) framework1 to 3D.2 The SIFT feature extractor locates minima and maxima in the difference of Gaussian scale space to find salient feature points. It then uses histograms of the local gradient directions around each found extremum in 3D to characterize them in a 4096 element feature vector. Matching points are found by comparing the distance between feature vectors. We apply this method to the rigid registration of optic nerve head- (ONH) and macula-centered 3D OCT scans of the same patient that have only limited overlap. Three OCT data set pairs with known deformation were used for quantitative assessment of the method's robustness and accuracy when deformations of rotation and scaling were considered. Three-dimensional registration accuracy of 2.0+/-3.3 voxels was observed. The accuracy was assessed as average voxel distance error in N=1572 matched locations. The registration method was applied to 12 3D OCT scans (200 x 200 x 1024 voxels) of 6 normal eyes imaged in vivo to demonstrate the clinical utility and robustness of the method in a real-world environment.

  2. 3D Printing of Graphene Aerogels.

    PubMed

    Zhang, Qiangqiang; Zhang, Feng; Medarametla, Sai Pradeep; Li, Hui; Zhou, Chi; Lin, Dong

    2016-04-01

    3D printing of a graphene aerogel with true 3D overhang structures is highlighted. The aerogel is fabricated by combining drop-on-demand 3D printing and freeze casting. The water-based GO ink is ejected and freeze-cast into designed 3D structures. The lightweight (<10 mg cm(-3) ) 3D printed graphene aerogel presents superelastic and high electrical conduction.

  3. 3D Printing of Graphene Aerogels.

    PubMed

    Zhang, Qiangqiang; Zhang, Feng; Medarametla, Sai Pradeep; Li, Hui; Zhou, Chi; Lin, Dong

    2016-04-01

    3D printing of a graphene aerogel with true 3D overhang structures is highlighted. The aerogel is fabricated by combining drop-on-demand 3D printing and freeze casting. The water-based GO ink is ejected and freeze-cast into designed 3D structures. The lightweight (<10 mg cm(-3) ) 3D printed graphene aerogel presents superelastic and high electrical conduction. PMID:26861680

  4. ShowMe3D

    SciTech Connect

    Sinclair, Michael B

    2012-01-05

    ShowMe3D is a data visualization graphical user interface specifically designed for use with hyperspectral image obtained from the Hyperspectral Confocal Microscope. The program allows the user to select and display any single image from a three dimensional hyperspectral image stack. By moving a slider control, the user can easily move between images of the stack. The user can zoom into any region of the image. The user can select any pixel or region from the displayed image and display the fluorescence spectrum associated with that pixel or region. The user can define up to 3 spectral filters to apply to the hyperspectral image and view the image as it would appear from a filter-based confocal microscope. The user can also obtain statistics such as intensity average and variance from selected regions.

  5. 3D Elastic Wavefield Tomography

    NASA Astrophysics Data System (ADS)

    Guasch, L.; Warner, M.; Stekl, I.; Umpleby, A.; Shah, N.

    2010-12-01

    Wavefield tomography, or waveform inversion, aims to extract the maximum information from seismic data by matching trace by trace the response of the solid earth to seismic waves using numerical modelling tools. Its first formulation dates from the early 80's, when Albert Tarantola developed a solid theoretical basis that is still used today with little change. Due to computational limitations, the application of the method to 3D problems has been unaffordable until a few years ago, and then only under the acoustic approximation. Although acoustic wavefield tomography is widely used, a complete solution of the seismic inversion problem requires that we account properly for the physics of wave propagation, and so must include elastic effects. We have developed a 3D tomographic wavefield inversion code that incorporates the full elastic wave equation. The bottle neck of the different implementations is the forward modelling algorithm that generates the synthetic data to be compared with the field seismograms as well as the backpropagation of the residuals needed to form the direction update of the model parameters. Furthermore, one or two extra modelling runs are needed in order to calculate the step-length. Our approach uses a FD scheme explicit time-stepping by finite differences that are 4th order in space and 2nd order in time, which is a 3D version of the one developed by Jean Virieux in 1986. We chose the time domain because an explicit time scheme is much less demanding in terms of memory than its frequency domain analogue, although the discussion of wich domain is more efficient still remains open. We calculate the parameter gradients for Vp and Vs by correlating the normal and shear stress wavefields respectively. A straightforward application would lead to the storage of the wavefield at all grid points at each time-step. We tackled this problem using two different approaches. The first one makes better use of resources for small models of dimension equal

  6. Conducting Polymer 3D Microelectrodes

    PubMed Central

    Sasso, Luigi; Vazquez, Patricia; Vedarethinam, Indumathi; Castillo-León, Jaime; Emnéus, Jenny; Svendsen, Winnie E.

    2010-01-01

    Conducting polymer 3D microelectrodes have been fabricated for possible future neurological applications. A combination of micro-fabrication techniques and chemical polymerization methods has been used to create pillar electrodes in polyaniline and polypyrrole. The thin polymer films obtained showed uniformity and good adhesion to both horizontal and vertical surfaces. Electrodes in combination with metal/conducting polymer materials have been characterized by cyclic voltammetry and the presence of the conducting polymer film has shown to increase the electrochemical activity when compared with electrodes coated with only metal. An electrochemical characterization of gold/polypyrrole electrodes showed exceptional electrochemical behavior and activity. PC12 cells were finally cultured on the investigated materials as a preliminary biocompatibility assessment. These results show that the described electrodes are possibly suitable for future in-vitro neurological measurements. PMID:22163508

  7. ShowMe3D

    2012-01-05

    ShowMe3D is a data visualization graphical user interface specifically designed for use with hyperspectral image obtained from the Hyperspectral Confocal Microscope. The program allows the user to select and display any single image from a three dimensional hyperspectral image stack. By moving a slider control, the user can easily move between images of the stack. The user can zoom into any region of the image. The user can select any pixel or region from themore » displayed image and display the fluorescence spectrum associated with that pixel or region. The user can define up to 3 spectral filters to apply to the hyperspectral image and view the image as it would appear from a filter-based confocal microscope. The user can also obtain statistics such as intensity average and variance from selected regions.« less

  8. R3D Align web server for global nucleotide to nucleotide alignments of RNA 3D structures

    PubMed Central

    Rahrig, Ryan R.; Petrov, Anton I.; Leontis, Neocles B.; Zirbel, Craig L.

    2013-01-01

    The R3D Align web server provides online access to ‘RNA 3D Align’ (R3D Align), a method for producing accurate nucleotide-level structural alignments of RNA 3D structures. The web server provides a streamlined and intuitive interface, input data validation and output that is more extensive and easier to read and interpret than related servers. The R3D Align web server offers a unique Gallery of Featured Alignments, providing immediate access to pre-computed alignments of large RNA 3D structures, including all ribosomal RNAs, as well as guidance on effective use of the server and interpretation of the output. By accessing the non-redundant lists of RNA 3D structures provided by the Bowling Green State University RNA group, R3D Align connects users to structure files in the same equivalence class and the best-modeled representative structure from each group. The R3D Align web server is freely accessible at http://rna.bgsu.edu/r3dalign/. PMID:23716643

  9. Supernova Remnant in 3-D

    NASA Technical Reports Server (NTRS)

    2009-01-01

    wavelengths. Since the amount of the wavelength shift is related to the speed of motion, one can determine how fast the debris are moving in either direction. Because Cas A is the result of an explosion, the stellar debris is expanding radially outwards from the explosion center. Using simple geometry, the scientists were able to construct a 3-D model using all of this information. A program called 3-D Slicer modified for astronomical use by the Astronomical Medicine Project at Harvard University in Cambridge, Mass. was used to display and manipulate the 3-D model. Commercial software was then used to create the 3-D fly-through.

    The blue filaments defining the blast wave were not mapped using the Doppler effect because they emit a different kind of light synchrotron radiation that does not emit light at discrete wavelengths, but rather in a broad continuum. The blue filaments are only a representation of the actual filaments observed at the blast wave.

    This visualization shows that there are two main components to this supernova remnant: a spherical component in the outer parts of the remnant and a flattened (disk-like) component in the inner region. The spherical component consists of the outer layer of the star that exploded, probably made of helium and carbon. These layers drove a spherical blast wave into the diffuse gas surrounding the star. The flattened component that astronomers were unable to map into 3-D prior to these Spitzer observations consists of the inner layers of the star. It is made from various heavier elements, not all shown in the visualization, such as oxygen, neon, silicon, sulphur, argon and iron.

    High-velocity plumes, or jets, of this material are shooting out from the explosion in the plane of the disk-like component mentioned above. Plumes of silicon appear in the northeast and southwest, while those of iron are seen in the southeast and north. These jets were already known and Doppler velocity measurements have been made for these

  10. Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection

    SciTech Connect

    Li, Shaohong L.; Truhlar, Donald G.

    2014-09-14

    Kohn-Sham (KS) time-dependent density functional theory (TDDFT) with most exchange-correlation functionals is well known to systematically underestimate the excitation energies of Rydberg and charge-transfer excited states of atomic and molecular systems. To improve the description of Rydberg states within the KS TDDFT framework, Gaiduk et al. [Phys. Rev. Lett. 108, 253005 (2012)] proposed a scheme that may be called HOMO depopulation. In this study, we tested this scheme on an extensive dataset of valence and Rydberg excitation energies of various atoms, ions, and molecules. It is also tested on a charge-transfer excitation of NH{sub 3}-F{sub 2} and on the potential energy curves of NH{sub 3} near a conical intersection. We found that the method can indeed significantly improve the accuracy of predicted Rydberg excitation energies while preserving reasonable accuracy for valence excitation energies. However, it does not appear to improve the description of charge-transfer excitations that are severely underestimated by standard KS TDDFT with conventional exchange-correlation functionals, nor does it perform appreciably better than standard TDDFT for the calculation of potential energy surfaces.

  11. Supernova Remnant in 3-D

    NASA Technical Reports Server (NTRS)

    2009-01-01

    wavelengths. Since the amount of the wavelength shift is related to the speed of motion, one can determine how fast the debris are moving in either direction. Because Cas A is the result of an explosion, the stellar debris is expanding radially outwards from the explosion center. Using simple geometry, the scientists were able to construct a 3-D model using all of this information. A program called 3-D Slicer modified for astronomical use by the Astronomical Medicine Project at Harvard University in Cambridge, Mass. was used to display and manipulate the 3-D model. Commercial software was then used to create the 3-D fly-through.

    The blue filaments defining the blast wave were not mapped using the Doppler effect because they emit a different kind of light synchrotron radiation that does not emit light at discrete wavelengths, but rather in a broad continuum. The blue filaments are only a representation of the actual filaments observed at the blast wave.

    This visualization shows that there are two main components to this supernova remnant: a spherical component in the outer parts of the remnant and a flattened (disk-like) component in the inner region. The spherical component consists of the outer layer of the star that exploded, probably made of helium and carbon. These layers drove a spherical blast wave into the diffuse gas surrounding the star. The flattened component that astronomers were unable to map into 3-D prior to these Spitzer observations consists of the inner layers of the star. It is made from various heavier elements, not all shown in the visualization, such as oxygen, neon, silicon, sulphur, argon and iron.

    High-velocity plumes, or jets, of this material are shooting out from the explosion in the plane of the disk-like component mentioned above. Plumes of silicon appear in the northeast and southwest, while those of iron are seen in the southeast and north. These jets were already known and Doppler velocity measurements have been made for these

  12. A novel 3D algorithm for VLSI floorplanning

    NASA Astrophysics Data System (ADS)

    Rani, D. Gracia N.; Rajaram, S.; Sudarasan, Athira

    2013-01-01

    3-D VLSI circuit is becoming a hot issue because of its potential of enhancing performance, while it is also facing challenges such as the increased complexity on floorplanning and placement in VLSI Physical design. Efficient 3-D floorplan representations are needed to handle the placement optimization in new circuit designs. We analyze and categorize some state-of-the-art 3-D representations, and propose a Ternary tree model for 3-D nonslicing floorplans, extending the B*tree from 2D.This paper proposes a novel optimization algorithm for packing of 3D rectangular blocks. The new techniques considered are Differential evolutionary algorithm (DE) is very fast in that it evaluates the feasibility of a Ternary tree representation. Experimental results based on MCNC benchmark with constraints show that our proposed Differential Evolutionary (DE) can quickly produce optimal solutions.

  13. 3D multiplexed immunoplasmonics microscopy

    NASA Astrophysics Data System (ADS)

    Bergeron, Éric; Patskovsky, Sergiy; Rioux, David; Meunier, Michel

    2016-07-01

    Selective labelling, identification and spatial distribution of cell surface biomarkers can provide important clinical information, such as distinction between healthy and diseased cells, evolution of a disease and selection of the optimal patient-specific treatment. Immunofluorescence is the gold standard for efficient detection of biomarkers expressed by cells. However, antibodies (Abs) conjugated to fluorescent dyes remain limited by their photobleaching, high sensitivity to the environment, low light intensity, and wide absorption and emission spectra. Immunoplasmonics is a novel microscopy method based on the visualization of Abs-functionalized plasmonic nanoparticles (fNPs) targeting cell surface biomarkers. Tunable fNPs should provide higher multiplexing capacity than immunofluorescence since NPs are photostable over time, strongly scatter light at their plasmon peak wavelengths and can be easily functionalized. In this article, we experimentally demonstrate accurate multiplexed detection based on the immunoplasmonics approach. First, we achieve the selective labelling of three targeted cell surface biomarkers (cluster of differentiation 44 (CD44), epidermal growth factor receptor (EGFR) and voltage-gated K+ channel subunit KV1.1) on human cancer CD44+ EGFR+ KV1.1+ MDA-MB-231 cells and reference CD44- EGFR- KV1.1+ 661W cells. The labelling efficiency with three stable specific immunoplasmonics labels (functionalized silver nanospheres (CD44-AgNSs), gold (Au) NSs (EGFR-AuNSs) and Au nanorods (KV1.1-AuNRs)) detected by reflected light microscopy (RLM) is similar to the one with immunofluorescence. Second, we introduce an improved method for 3D localization and spectral identification of fNPs based on fast z-scanning by RLM with three spectral filters corresponding to the plasmon peak wavelengths of the immunoplasmonics labels in the cellular environment (500 nm for 80 nm AgNSs, 580 nm for 100 nm AuNSs and 700 nm for 40 nm × 92 nm AuNRs). Third, the developed

  14. Distributed 3D Information Visualization - Towards Integration of the Dynamic 3D Graphics and Web Services

    NASA Astrophysics Data System (ADS)

    Vucinic, Dean; Deen, Danny; Oanta, Emil; Batarilo, Zvonimir; Lacor, Chris

    This paper focuses on visualization and manipulation of graphical content in distributed network environments. The developed graphical middleware and 3D desktop prototypes were specialized for situational awareness. This research was done in the LArge Scale COllaborative decision support Technology (LASCOT) project, which explored and combined software technologies to support human-centred decision support system for crisis management (earthquake, tsunami, flooding, airplane or oil-tanker incidents, chemical, radio-active or other pollutants spreading, etc.). The performed state-of-the-art review did not identify any publicly available large scale distributed application of this kind. Existing proprietary solutions rely on the conventional technologies and 2D representations. Our challenge was to apply the "latest" available technologies, such Java3D, X3D and SOAP, compatible with average computer graphics hardware. The selected technologies are integrated and we demonstrate: the flow of data, which originates from heterogeneous data sources; interoperability across different operating systems and 3D visual representations to enhance the end-users interactions.

  15. 3D multiplexed immunoplasmonics microscopy.

    PubMed

    Bergeron, Éric; Patskovsky, Sergiy; Rioux, David; Meunier, Michel

    2016-07-21

    Selective labelling, identification and spatial distribution of cell surface biomarkers can provide important clinical information, such as distinction between healthy and diseased cells, evolution of a disease and selection of the optimal patient-specific treatment. Immunofluorescence is the gold standard for efficient detection of biomarkers expressed by cells. However, antibodies (Abs) conjugated to fluorescent dyes remain limited by their photobleaching, high sensitivity to the environment, low light intensity, and wide absorption and emission spectra. Immunoplasmonics is a novel microscopy method based on the visualization of Abs-functionalized plasmonic nanoparticles (fNPs) targeting cell surface biomarkers. Tunable fNPs should provide higher multiplexing capacity than immunofluorescence since NPs are photostable over time, strongly scatter light at their plasmon peak wavelengths and can be easily functionalized. In this article, we experimentally demonstrate accurate multiplexed detection based on the immunoplasmonics approach. First, we achieve the selective labelling of three targeted cell surface biomarkers (cluster of differentiation 44 (CD44), epidermal growth factor receptor (EGFR) and voltage-gated K(+) channel subunit KV1.1) on human cancer CD44(+) EGFR(+) KV1.1(+) MDA-MB-231 cells and reference CD44(-) EGFR(-) KV1.1(+) 661W cells. The labelling efficiency with three stable specific immunoplasmonics labels (functionalized silver nanospheres (CD44-AgNSs), gold (Au) NSs (EGFR-AuNSs) and Au nanorods (KV1.1-AuNRs)) detected by reflected light microscopy (RLM) is similar to the one with immunofluorescence. Second, we introduce an improved method for 3D localization and spectral identification of fNPs based on fast z-scanning by RLM with three spectral filters corresponding to the plasmon peak wavelengths of the immunoplasmonics labels in the cellular environment (500 nm for 80 nm AgNSs, 580 nm for 100 nm AuNSs and 700 nm for 40 nm × 92 nm AuNRs). Third

  16. NIF Ignition Target 3D Point Design

    SciTech Connect

    Jones, O; Marinak, M; Milovich, J; Callahan, D

    2008-11-05

    We have developed an input file for running 3D NIF hohlraums that is optimized such that it can be run in 1-2 days on parallel computers. We have incorporated increasing levels of automation into the 3D input file: (1) Configuration controlled input files; (2) Common file for 2D and 3D, different types of capsules (symcap, etc.); and (3) Can obtain target dimensions, laser pulse, and diagnostics settings automatically from NIF Campaign Management Tool. Using 3D Hydra calculations to investigate different problems: (1) Intrinsic 3D asymmetry; (2) Tolerance to nonideal 3D effects (e.g. laser power balance, pointing errors); and (3) Synthetic diagnostics.

  17. X-ray absorption investigation of the valence state and electronic structure of La 1- xCa xCoO 3- δ in comparison with La 1- xSr xCoO 3- δ and La 1- xSr xFeO 3- δ

    NASA Astrophysics Data System (ADS)

    Haas, O.; Ludwig, Chr.; Bergmann, U.; Singh, R. N.; Braun, A.; Graule, T.

    2011-12-01

    3 d metal K-shell X-ray absorption spectra of perovskites with the composition La 1- xCa xCoO 3- δ ( x=0, 0.2, 0.4, 0.5, 0.6, 0.8), La 1- xSr xCoO 3- δ ( x=0, 0.1, 0.2, 0.3, 0.4, 0.5) and La 1- xSr xFeO 3- δ ( x=0, 0.2, 0.4, 0.5, 0.6, 0.8) are compared on the basis of pre-edges, white line features and extended fine structures. The measurements were performed at 300 K and for La 1- xCa xCoO 3- δ also at temperatures as low as 10-20 K. Going to low-temperature the measurements indicate an increase in t2g* and a decrease in eg* orbital occupancy, which is most accentuated in the LaCoO 3 sample. Virtually no Co K-edge shift was observed for the La 1- xCa xCoO 3- δ and La 1- xSr xCoO 3- δ compounds and the Co-O distances are also not significantly reduced when La 3+ is partially substituted by Ca 2+ or Sr 2+. From the pre-edge features of these perovskites we are tended to conclude that the t2g* orbitals are less, and the eg* orbitals are more occupied with increasing x in the Ca and Sr substituted compounds, whereas the total d-electron density is not changing. These results indicate that cobalt prefers a valence state of 3 + in these Co perovskites. This could also be confirmed with iodometric titrations. The Fe perovskites behave differently. In contrast to the Co perovskites, for La 1- xSr xFeO 3- δ perovskites the Fe K-edge is shifted, the pre-edge features intensity is increasing and the Fe-O bond length is decreasing with increasing x. The valence states of the iron in the La 1- xSr xFeO 3- δ perovskites in fact increase as much as x increases.

  18. Locomotive wheel 3D reconstruction

    NASA Astrophysics Data System (ADS)

    Guan, Xin; Luo, Zhisheng; Gao, Xiaorong; Wu, Jianle

    2010-08-01

    In the article, a system, which is used to reconstruct locomotive wheels, is described, helping workers detect the condition of a wheel through a direct view. The system consists of a line laser, a 2D camera, and a computer. We use 2D camera to capture the line-laser light reflected by the object, a wheel, and then compute the final coordinates of the structured light. Finally, using Matlab programming language, we transform the coordinate of points to a smooth surface and illustrate the 3D view of the wheel. The article also proposes the system structure, processing steps and methods, and sets up an experimental platform to verify the design proposal. We verify the feasibility of the whole process, and analyze the results comparing to standard date. The test results show that this system can work well, and has a high accuracy on the reconstruction. And because there is still no such application working in railway industries, so that it has practical value in railway inspection system.

  19. 3D ultrafast laser scanner

    NASA Astrophysics Data System (ADS)

    Mahjoubfar, A.; Goda, K.; Wang, C.; Fard, A.; Adam, J.; Gossett, D. R.; Ayazi, A.; Sollier, E.; Malik, O.; Chen, E.; Liu, Y.; Brown, R.; Sarkhosh, N.; Di Carlo, D.; Jalali, B.

    2013-03-01

    Laser scanners are essential for scientific research, manufacturing, defense, and medical practice. Unfortunately, often times the speed of conventional laser scanners (e.g., galvanometric mirrors and acousto-optic deflectors) falls short for many applications, resulting in motion blur and failure to capture fast transient information. Here, we present a novel type of laser scanner that offers roughly three orders of magnitude higher scan rates than conventional methods. Our laser scanner, which we refer to as the hybrid dispersion laser scanner, performs inertia-free laser scanning by dispersing a train of broadband pulses both temporally and spatially. More specifically, each broadband pulse is temporally processed by time stretch dispersive Fourier transform and further dispersed into space by one or more diffractive elements such as prisms and gratings. As a proof-of-principle demonstration, we perform 1D line scans at a record high scan rate of 91 MHz and 2D raster scans and 3D volumetric scans at an unprecedented scan rate of 105 kHz. The method holds promise for a broad range of scientific, industrial, and biomedical applications. To show the utility of our method, we demonstrate imaging, nanometer-resolved surface vibrometry, and high-precision flow cytometry with real-time throughput that conventional laser scanners cannot offer due to their low scan rates.

  20. 3D multiplexed immunoplasmonics microscopy

    NASA Astrophysics Data System (ADS)

    Bergeron, Éric; Patskovsky, Sergiy; Rioux, David; Meunier, Michel

    2016-07-01

    Selective labelling, identification and spatial distribution of cell surface biomarkers can provide important clinical information, such as distinction between healthy and diseased cells, evolution of a disease and selection of the optimal patient-specific treatment. Immunofluorescence is the gold standard for efficient detection of biomarkers expressed by cells. However, antibodies (Abs) conjugated to fluorescent dyes remain limited by their photobleaching, high sensitivity to the environment, low light intensity, and wide absorption and emission spectra. Immunoplasmonics is a novel microscopy method based on the visualization of Abs-functionalized plasmonic nanoparticles (fNPs) targeting cell surface biomarkers. Tunable fNPs should provide higher multiplexing capacity than immunofluorescence since NPs are photostable over time, strongly scatter light at their plasmon peak wavelengths and can be easily functionalized. In this article, we experimentally demonstrate accurate multiplexed detection based on the immunoplasmonics approach. First, we achieve the selective labelling of three targeted cell surface biomarkers (cluster of differentiation 44 (CD44), epidermal growth factor receptor (EGFR) and voltage-gated K+ channel subunit KV1.1) on human cancer CD44+ EGFR+ KV1.1+ MDA-MB-231 cells and reference CD44- EGFR- KV1.1+ 661W cells. The labelling efficiency with three stable specific immunoplasmonics labels (functionalized silver nanospheres (CD44-AgNSs), gold (Au) NSs (EGFR-AuNSs) and Au nanorods (KV1.1-AuNRs)) detected by reflected light microscopy (RLM) is similar to the one with immunofluorescence. Second, we introduce an improved method for 3D localization and spectral identification of fNPs based on fast z-scanning by RLM with three spectral filters corresponding to the plasmon peak wavelengths of the immunoplasmonics labels in the cellular environment (500 nm for 80 nm AgNSs, 580 nm for 100 nm AuNSs and 700 nm for 40 nm × 92 nm AuNRs). Third, the developed

  1. Crowdsourcing Based 3d Modeling

    NASA Astrophysics Data System (ADS)

    Somogyi, A.; Barsi, A.; Molnar, B.; Lovas, T.

    2016-06-01

    Web-based photo albums that support organizing and viewing the users' images are widely used. These services provide a convenient solution for storing, editing and sharing images. In many cases, the users attach geotags to the images in order to enable using them e.g. in location based applications on social networks. Our paper discusses a procedure that collects open access images from a site frequently visited by tourists. Geotagged pictures showing the image of a sight or tourist attraction are selected and processed in photogrammetric processing software that produces the 3D model of the captured object. For the particular investigation we selected three attractions in Budapest. To assess the geometrical accuracy, we used laser scanner and DSLR as well as smart phone photography to derive reference values to enable verifying the spatial model obtained from the web-album images. The investigation shows how detailed and accurate models could be derived applying photogrammetric processing software, simply by using images of the community, without visiting the site.

  2. Multiple valence superatoms.

    PubMed

    Reveles, J U; Khanna, S N; Roach, P J; Castleman, A W

    2006-12-01

    We recently demonstrated that, in gas phase clusters containing aluminum and iodine atoms, an Al(13) cluster behaves like a halogen atom, whereas an Al(14) cluster exhibits properties analogous to an alkaline earth atom. These observations, together with our findings that Al(13)(-) is inert like a rare gas atom, have reinforced the idea that chosen clusters can exhibit chemical behaviors reminiscent of atoms in the periodic table, offering the exciting prospect of a new dimension of the periodic table formed by cluster elements, called superatoms. As the behavior of clusters can be controlled by size and composition, the superatoms offer the potential to create unique compounds with tailored properties. In this article, we provide evidence of an additional class of superatoms, namely Al(7)(-), that exhibit multiple valences, like some of the elements in the periodic table, and hence have the potential to form stable compounds when combined with other atoms. These findings support the contention that there should be no limitation in finding clusters, which mimic virtually all members of the periodic table.

  3. Multiple valence superatoms

    PubMed Central

    Reveles, J. U.; Khanna, S. N.; Roach, P. J.; Castleman, A. W.

    2006-01-01

    We recently demonstrated that, in gas phase clusters containing aluminum and iodine atoms, an Al13 cluster behaves like a halogen atom, whereas an Al14 cluster exhibits properties analogous to an alkaline earth atom. These observations, together with our findings that Al13− is inert like a rare gas atom, have reinforced the idea that chosen clusters can exhibit chemical behaviors reminiscent of atoms in the periodic table, offering the exciting prospect of a new dimension of the periodic table formed by cluster elements, called superatoms. As the behavior of clusters can be controlled by size and composition, the superatoms offer the potential to create unique compounds with tailored properties. In this article, we provide evidence of an additional class of superatoms, namely Al7−, that exhibit multiple valences, like some of the elements in the periodic table, and hence have the potential to form stable compounds when combined with other atoms. These findings support the contention that there should be no limitation in finding clusters, which mimic virtually all members of the periodic table. PMID:17121987

  4. Valence and L-shell photoionization of Cl-like argon using R-matrix techniques

    NASA Astrophysics Data System (ADS)

    Tyndall, N. B.; Ramsbottom, C. A.; Ballance, C. P.; Hibbert, A.

    2016-02-01

    Photoionization cross-sections are obtained using the relativistic Dirac Atomic R-matrix Codes (DARC) for all valence and L-shell energy ranges between 27 and 270 eV. A total of 557 levels arising from the dominant configurations 3s23p4, 3s3p5, 3p6, 3s23p3[3d, 4s, 4p], 3p53d, 3s23p23d2, 3s3p43d, 3s3p33d2 and 2s22p53s23p5 have been included in the target wavefunction representation of the Ar III ion, including up to 4p in the orbital basis. We also performed a smaller Breit-Pauli (BP) calculation containing the lowest 124 levels. Direct comparisons are made with previous theoretical and experimental work for both valence shell and L-shell photoionization. Excellent agreement was found for transitions involving the 2Po initial state to all allowed final states for both calculations across a range of photon energies. A number of resonant states have been identified to help analyse and explain the nature of the spectra at photon energies between 250 and 270 eV.

  5. Micro-Valences: Perceiving Affective Valence in Everyday Objects

    PubMed Central

    Lebrecht, Sophie; Bar, Moshe; Barrett, Lisa Feldman; Tarr, Michael J.

    2012-01-01

    Perceiving the affective valence of objects influences how we think about and react to the world around us. Conversely, the speed and quality with which we visually recognize objects in a visual scene can vary dramatically depending on that scene’s affective content. Although typical visual scenes contain mostly “everyday” objects, the affect perception in visual objects has been studied using somewhat atypical stimuli with strong affective valences (e.g., guns or roses). Here we explore whether affective valence must be strong or overt to exert an effect on our visual perception. We conclude that everyday objects carry subtle affective valences – “micro-valences” – which are intrinsic to their perceptual representation. PMID:22529828

  6. N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene).

    PubMed

    Guo, Sheng; Watson, Mark A; Hu, Weifeng; Sun, Qiming; Chan, Garnet Kin-Lic

    2016-04-12

    The strongly contracted variant of second-order N-electron valence state perturbation theory (NEVPT2) is an efficient perturbative method to treat dynamic correlation without the problems of intruder states or level shifts, while the density matrix renormalization group (DMRG) provides the capability to address static correlation in large active spaces. We present a combination of the DMRG and strongly contracted NEVPT2 (DMRG-SC-NEVPT2) that uses an efficient algorithm to compute high-order reduced-density matrices from DMRG wave functions. The capabilities of DMRG-SC-NEVPT2 are demonstrated on calculations of the chromium dimer potential energy curve at the basis set limit, and the excitation energies of a trimer model of poly(p-phenylenevinylene) (PPV(n = 3)). PMID:26914415

  7. 3D toroidal physics: Testing the boundaries of symmetry breaking

    SciTech Connect

    Spong, Donald A.

    2015-05-15

    Toroidal symmetry is an important concept for plasma confinement; it allows the existence of nested flux surface MHD equilibria and conserved invariants for particle motion. However, perfect symmetry is unachievable in realistic toroidal plasma devices. For example, tokamaks have toroidal ripple due to discrete field coils, optimized stellarators do not achieve exact quasi-symmetry, the plasma itself continually seeks lower energy states through helical 3D deformations, and reactors will likely have non-uniform distributions of ferritic steel near the plasma. Also, some level of designed-in 3D magnetic field structure is now anticipated for most concepts in order to provide the plasma control needed for a stable, steady-state fusion reactor. Such planned 3D field structures can take many forms, ranging from tokamaks with weak 3D edge localized mode suppression fields to stellarators with more dominant 3D field structures. This motivates the development of physics models that are applicable across the full range of 3D devices. Ultimately, the questions of how much symmetry breaking can be tolerated and how to optimize its design must be addressed for all fusion concepts. A closely coupled program of simulation, experimental validation, and design optimization is required to determine what forms and amplitudes of 3D shaping and symmetry breaking will be compatible with the requirements of future fusion reactors.

  8. 3D toroidal physics: Testing the boundaries of symmetry breakinga)

    NASA Astrophysics Data System (ADS)

    Spong, Donald A.

    2015-05-01

    Toroidal symmetry is an important concept for plasma confinement; it allows the existence of nested flux surface MHD equilibria and conserved invariants for particle motion. However, perfect symmetry is unachievable in realistic toroidal plasma devices. For example, tokamaks have toroidal ripple due to discrete field coils, optimized stellarators do not achieve exact quasi-symmetry, the plasma itself continually seeks lower energy states through helical 3D deformations, and reactors will likely have non-uniform distributions of ferritic steel near the plasma. Also, some level of designed-in 3D magnetic field structure is now anticipated for most concepts in order to provide the plasma control needed for a stable, steady-state fusion reactor. Such planned 3D field structures can take many forms, ranging from tokamaks with weak 3D edge localized mode suppression fields to stellarators with more dominant 3D field structures. This motivates the development of physics models that are applicable across the full range of 3D devices. Ultimately, the questions of how much symmetry breaking can be tolerated and how to optimize its design must be addressed for all fusion concepts. A closely coupled program of simulation, experimental validation, and design optimization is required to determine what forms and amplitudes of 3D shaping and symmetry breaking will be compatible with the requirements of future fusion reactors.

  9. Forward ramp in 3D

    NASA Technical Reports Server (NTRS)

    1997-01-01

    Mars Pathfinder's forward rover ramp can be seen successfully unfurled in this image, taken in stereo by the Imager for Mars Pathfinder (IMP) on Sol 3. 3D glasses are necessary to identify surface detail. This ramp was not used for the deployment of the microrover Sojourner, which occurred at the end of Sol 2. When this image was taken, Sojourner was still latched to one of the lander's petals, waiting for the command sequence that would execute its descent off of the lander's petal.

    The image helped Pathfinder scientists determine whether to deploy the rover using the forward or backward ramps and the nature of the first rover traverse. The metallic object at the lower left of the image is the lander's low-gain antenna. The square at the end of the ramp is one of the spacecraft's magnetic targets. Dust that accumulates on the magnetic targets will later be examined by Sojourner's Alpha Proton X-Ray Spectrometer instrument for chemical analysis. At right, a lander petal is visible.

    The IMP is a stereo imaging system with color capability provided by 24 selectable filters -- twelve filters per 'eye.' It stands 1.8 meters above the Martian surface, and has a resolution of two millimeters at a range of two meters.

    Mars Pathfinder is the second in NASA's Discovery program of low-cost spacecraft with highly focused science goals. The Jet Propulsion Laboratory, Pasadena, CA, developed and manages the Mars Pathfinder mission for NASA's Office of Space Science, Washington, D.C. JPL is an operating division of the California Institute of Technology (Caltech). The Imager for Mars Pathfinder (IMP) was developed by the University of Arizona Lunar and Planetary Laboratory under contract to JPL. Peter Smith is the Principal Investigator.

    Click below to see the left and right views individually. [figure removed for brevity, see original site] Left [figure removed for brevity, see original site] Right

  10. 3D grain boundary migration

    NASA Astrophysics Data System (ADS)

    Becker, J. K.; Bons, P. D.

    2009-04-01

    Microstructures of rocks play an important role in determining rheological properties and help to reveal the processes that lead to their formation. Some of these processes change the microstructure significantly and may thus have the opposite effect in obliterating any fabrics indicative of the previous history of the rocks. One of these processes is grain boundary migration (GBM). During static recrystallisation, GBM may produce a foam texture that completely overprints a pre-existing grain boundary network and GBM actively influences the rheology of a rock, via its influence on grain size and lattice defect concentration. We here present a new numerical simulation software that is capable of simulating a whole range of processes on the grain scale (it is not limited to grain boundary migration). The software is polyhedron-based, meaning that each grain (or phase) is represented by a polyhedron that has discrete boundaries. The boundary (the shell) of the polyhedron is defined by a set of facets which in turn is defined by a set of vertices. Each structural entity (polyhedron, facets and vertices) can have an unlimited number of parameters (depending on the process to be modeled) such as surface energy, concentration, etc. which can be used to calculate changes of the microstructre. We use the processes of grain boundary migration of a "regular" and a partially molten rock to demonstrate the software. Since this software is 3D, the formation of melt networks in a partially molten rock can also be studied. The interconnected melt network is of fundamental importance for melt segregation and migration in the crust and mantle and can help to understand the core-mantle differentiation of large terrestrial planets.

  11. Effect of 3d-transition metal doping on the shielding behavior of barium borate glasses: a spectroscopic study.

    PubMed

    ElBatal, H A; Abdelghany, A M; Ghoneim, N A; ElBatal, F H

    2014-12-10

    UV-visible and FT infrared spectra were measured for prepared samples before and after gamma irradiation. Base undoped barium borate glass of the basic composition (BaO 40%-B2O3 60mol.%) reveals strong charge transfer UV absorption bands which are related to unavoidable trace iron impurities (Fe(3+)) within the chemical raw materials. 3d transition metal (TM)-doped glasses exhibit extra characteristic absorption bands due to each TM in its specific valence or coordinate state. The optical spectra show that TM ions favor generally the presence in the high valence or tetrahedral coordination state in barium borate host glass. Infrared absorption bands of all prepared glasses reveal the appearance of both triangular BO3 units and tetrahedral BO4 units within their characteristic vibrational modes and the TM-ions cause minor effects because of the low doping level introduced (0.2%). Gamma irradiation of the undoped barium borate glass increases the intensity of the UV absorption together with the generation of an induced broad visible band at about 580nm. These changes are correlated with suggested photochemical reactions of trace iron impurities together with the generation of positive hole center (BHC or OHC) within the visible region through generated electrons and positive holes during the irradiation process.

  12. Powder-based 3D printing for bone tissue engineering.

    PubMed

    Brunello, G; Sivolella, S; Meneghello, R; Ferroni, L; Gardin, C; Piattelli, A; Zavan, B; Bressan, E

    2016-01-01

    Bone tissue engineered 3-D constructs customized to patient-specific needs are emerging as attractive biomimetic scaffolds to enhance bone cell and tissue growth and differentiation. The article outlines the features of the most common additive manufacturing technologies (3D printing, stereolithography, fused deposition modeling, and selective laser sintering) used to fabricate bone tissue engineering scaffolds. It concentrates, in particular, on the current state of knowledge concerning powder-based 3D printing, including a description of the properties of powders and binder solutions, the critical phases of scaffold manufacturing, and its applications in bone tissue engineering. Clinical aspects and future applications are also discussed.

  13. Powder-based 3D printing for bone tissue engineering.

    PubMed

    Brunello, G; Sivolella, S; Meneghello, R; Ferroni, L; Gardin, C; Piattelli, A; Zavan, B; Bressan, E

    2016-01-01

    Bone tissue engineered 3-D constructs customized to patient-specific needs are emerging as attractive biomimetic scaffolds to enhance bone cell and tissue growth and differentiation. The article outlines the features of the most common additive manufacturing technologies (3D printing, stereolithography, fused deposition modeling, and selective laser sintering) used to fabricate bone tissue engineering scaffolds. It concentrates, in particular, on the current state of knowledge concerning powder-based 3D printing, including a description of the properties of powders and binder solutions, the critical phases of scaffold manufacturing, and its applications in bone tissue engineering. Clinical aspects and future applications are also discussed. PMID:27086202

  14. 3D Printing the Complete CubeSat

    NASA Technical Reports Server (NTRS)

    Kief, Craig

    2015-01-01

    The 3D Printing the Complete CubeSat project is designed to advance the state-of-the-art in 3D printing for CubeSat applications. Printing in 3D has the potential to increase reliability, reduce design iteration time and provide greater design flexibility in the areas of radiation mitigation, communications, propulsion, and wiring, among others. This project is investigating the possibility of including propulsion systems into the design of printed CubeSat components. One such concept, an embedded micro pulsed plasma thruster (mPPT), could provide auxiliary reaction control propulsion for a spacecraft as a means to desaturate momentum wheels.

  15. 3D Printing and Its Urologic Applications

    PubMed Central

    Soliman, Youssef; Feibus, Allison H; Baum, Neil

    2015-01-01

    3D printing is the development of 3D objects via an additive process in which successive layers of material are applied under computer control. This article discusses 3D printing, with an emphasis on its historical context and its potential use in the field of urology. PMID:26028997

  16. Imaging a Sustainable Future in 3D

    NASA Astrophysics Data System (ADS)

    Schuhr, W.; Lee, J. D.; Kanngieser, E.

    2012-07-01

    It is the intention of this paper, to contribute to a sustainable future by providing objective object information based on 3D photography as well as promoting 3D photography not only for scientists, but also for amateurs. Due to the presentation of this article by CIPA Task Group 3 on "3D Photographs in Cultural Heritage", the presented samples are masterpieces of historic as well as of current 3D photography concentrating on cultural heritage. In addition to a report on exemplarily access to international archives of 3D photographs, samples for new 3D photographs taken with modern 3D cameras, as well as by means of a ground based high resolution XLITE staff camera and also 3D photographs taken from a captive balloon and the use of civil drone platforms are dealt with. To advise on optimum suited 3D methodology, as well as to catch new trends in 3D, an updated synoptic overview of the 3D visualization technology, even claiming completeness, has been carried out as a result of a systematic survey. In this respect, e.g., today's lasered crystals might be "early bird" products in 3D, which, due to lack in resolution, contrast and color, remember to the stage of the invention of photography.

  17. 3D Printing and Its Urologic Applications.

    PubMed

    Soliman, Youssef; Feibus, Allison H; Baum, Neil

    2015-01-01

    3D printing is the development of 3D objects via an additive process in which successive layers of material are applied under computer control. This article discusses 3D printing, with an emphasis on its historical context and its potential use in the field of urology.

  18. Beowulf 3D: a case study

    NASA Astrophysics Data System (ADS)

    Engle, Rob

    2008-02-01

    This paper discusses the creative and technical challenges encountered during the production of "Beowulf 3D," director Robert Zemeckis' adaptation of the Old English epic poem and the first film to be simultaneously released in IMAX 3D and digital 3D formats.

  19. Teaching Geography with 3-D Visualization Technology

    ERIC Educational Resources Information Center

    Anthamatten, Peter; Ziegler, Susy S.

    2006-01-01

    Technology that helps students view images in three dimensions (3-D) can support a broad range of learning styles. "Geo-Wall systems" are visualization tools that allow scientists, teachers, and students to project stereographic images and view them in 3-D. We developed and presented 3-D visualization exercises in several undergraduate courses.…

  20. Expanding Geometry Understanding with 3D Printing

    ERIC Educational Resources Information Center

    Cochran, Jill A.; Cochran, Zane; Laney, Kendra; Dean, Mandi

    2016-01-01

    With the rise of personal desktop 3D printing, a wide spectrum of educational opportunities has become available for educators to leverage this technology in their classrooms. Until recently, the ability to create physical 3D models was well beyond the scope, skill, and budget of many schools. However, since desktop 3D printers have become readily…

  1. 3D Elastic Seismic Wave Propagation Code

    1998-09-23

    E3D is capable of simulating seismic wave propagation in a 3D heterogeneous earth. Seismic waves are initiated by earthquake, explosive, and/or other sources. These waves propagate through a 3D geologic model, and are simulated as synthetic seismograms or other graphical output.

  2. 3D Flow Visualization Using Texture Advection

    NASA Technical Reports Server (NTRS)

    Kao, David; Zhang, Bing; Kim, Kwansik; Pang, Alex; Moran, Pat (Technical Monitor)

    2001-01-01

    Texture advection is an effective tool for animating and investigating 2D flows. In this paper, we discuss how this technique can be extended to 3D flows. In particular, we examine the use of 3D and 4D textures on 3D synthetic and computational fluid dynamics flow fields.

  3. Objective and subjective quality assessment of geometry compression of reconstructed 3D humans in a 3D virtual room

    NASA Astrophysics Data System (ADS)

    Mekuria, Rufael; Cesar, Pablo; Doumanis, Ioannis; Frisiello, Antonella

    2015-09-01

    Compression of 3D object based video is relevant for 3D Immersive applications. Nevertheless, the perceptual aspects of the degradation introduced by codecs for meshes and point clouds are not well understood. In this paper we evaluate the subjective and objective degradations introduced by such codecs in a state of art 3D immersive virtual room. In the 3D immersive virtual room, users are captured with multiple cameras, and their surfaces are reconstructed as photorealistic colored/textured 3D meshes or point clouds. To test the perceptual effect of compression and transmission, we render degraded versions with different frame rates in different contexts (near/far) in the scene. A quantitative subjective study with 16 users shows that negligible distortion of decoded surfaces compared to the original reconstructions can be achieved in the 3D virtual room. In addition, a qualitative task based analysis in a full prototype field trial shows increased presence, emotion, user and state recognition of the reconstructed 3D Human representation compared to animated computer avatars.

  4. Design of a Yellow-Emitting Phosphor with Enhanced Red Emission via Valence State-control for Warm White LEDs Application.

    PubMed

    Chen, Jian; Liu, Yangai; Mei, Lefu; Peng, Peng; Cheng, Qijin; Liu, Haikun

    2016-01-01

    The phosphor-converted warm W-LED have being rapidly developed due to the stringent requirements of general illumination. Here, we utilized a strategy to synergistically enhance the red region and emission intensity of novel Eu-activated yellow-emitting LaSiO2N phosphors. This was realized by predicting optimum crystal structure, and governing the concentration of doping ions as well as preparation temperature. By using these straight-forward methods, we were able to vary the valence to enhance the red region and improve the quantum efficiency of LaSiO2N phosphor. The warm W-LED lamp fabricated with this red region enhanced LaSiO2N:Eu phosphor exhibited high CRI (Ra = 86), suitable CCT (5783 K) and CIE chromaticity (0.33, 0.36), indicating this synergistically enhanced strategy could be used for design of yellow-emitting phosphor materials to obtain warm W-LEDs. PMID:27510501

  5. Design of a Yellow-Emitting Phosphor with Enhanced Red Emission via Valence State-control for Warm White LEDs Application

    NASA Astrophysics Data System (ADS)

    Chen, Jian; Liu, Yangai; Mei, Lefu; Peng, Peng; Cheng, Qijin; Liu, Haikun

    2016-08-01

    The phosphor-converted warm W-LED have being rapidly developed due to the stringent requirements of general illumination. Here, we utilized a strategy to synergistically enhance the red region and emission intensity of novel Eu-activated yellow-emitting LaSiO2N phosphors. This was realized by predicting optimum crystal structure, and governing the concentration of doping ions as well as preparation temperature. By using these straight-forward methods, we were able to vary the valence to enhance the red region and improve the quantum efficiency of LaSiO2N phosphor. The warm W-LED lamp fabricated with this red region enhanced LaSiO2N:Eu phosphor exhibited high CRI (Ra = 86), suitable CCT (5783 K) and CIE chromaticity (0.33, 0.36), indicating this synergistically enhanced strategy could be used for design of yellow-emitting phosphor materials to obtain warm W-LEDs.

  6. Design of a Yellow-Emitting Phosphor with Enhanced Red Emission via Valence State-control for Warm White LEDs Application

    PubMed Central

    Chen, Jian; Liu, Yangai; Mei, Lefu; Peng, Peng; Cheng, Qijin; Liu, Haikun

    2016-01-01

    The phosphor-converted warm W-LED have being rapidly developed due to the stringent requirements of general illumination. Here, we utilized a strategy to synergistically enhance the red region and emission intensity of novel Eu-activated yellow-emitting LaSiO2N phosphors. This was realized by predicting optimum crystal structure, and governing the concentration of doping ions as well as preparation temperature. By using these straight-forward methods, we were able to vary the valence to enhance the red region and improve the quantum efficiency of LaSiO2N phosphor. The warm W-LED lamp fabricated with this red region enhanced LaSiO2N:Eu phosphor exhibited high CRI (Ra = 86), suitable CCT (5783 K) and CIE chromaticity (0.33, 0.36), indicating this synergistically enhanced strategy could be used for design of yellow-emitting phosphor materials to obtain warm W-LEDs. PMID:27510501

  7. 3-D Perspective Pasadena, California

    NASA Technical Reports Server (NTRS)

    2000-01-01

    This perspective view shows the western part of the city of Pasadena, California, looking north towards the San Gabriel Mountains. Portions of the cities of Altadena and La Canada, Flintridge are also shown. The image was created from three datasets: the Shuttle Radar Topography Mission (SRTM) supplied the elevation data; Landsat data from November 11, 1986 provided the land surface color (not the sky) and U.S. Geological Survey digital aerial photography provides the image detail. The Rose Bowl, surrounded by a golf course, is the circular feature at the bottom center of the image. The Jet Propulsion Laboratory is the cluster of large buildings north of the Rose Bowl at the base of the mountains. A large landfill, Scholl Canyon, is the smooth area in the lower left corner of the scene. This image shows the power of combining data from different sources to create planning tools to study problems that affect large urban areas. In addition to the well-known earthquake hazards, Southern California is affected by a natural cycle of fire and mudflows. Wildfires strip the mountains of vegetation, increasing the hazards from flooding and mudflows for several years afterwards. Data such as shown on this image can be used to predict both how wildfires will spread over the terrain and also how mudflows will be channeled down the canyons. The Shuttle Radar Topography Mission (SRTM), launched on February 11, 2000, uses the same radar instrument that comprised the Spaceborne Imaging Radar-C/X-Band Synthetic Aperture Radar (SIR-C/X-SAR) that flew twice on the Space Shuttle Endeavour in 1994. The mission was designed to collect three dimensional measurements of the Earth's surface. To collect the 3-D data, engineers added a 60-meter-long (200-foot) mast, an additional C-band imaging antenna and improved tracking and navigation devices. The mission is a cooperative project between the National Aeronautics and Space Administration (NASA), the National Imagery and Mapping Agency

  8. X-ray absorption investigation of the valence state and electronic structure of La{sub 1-x}Ca{sub x}CoO{sub 3-{delta}} in comparison with La{sub 1-x}Sr{sub x}CoO{sub 3-{delta}} and La{sub 1-x}Sr{sub x}FeO{sub 3-{delta}

    SciTech Connect

    Haas, O.; Ludwig, Chr.; Bergmann, U.; Singh, R.N.; Braun, A.; Graule, T.

    2011-12-15

    3d metal K-shell X-ray absorption spectra of perovskites with the composition La{sub 1-x}Ca{sub x}CoO{sub 3-{delta}} (x=0, 0.2, 0.4, 0.5, 0.6, 0.8), La{sub 1-x}Sr{sub x}CoO{sub 3-{delta}} (x=0, 0.1, 0.2, 0.3, 0.4, 0.5) and La{sub 1-x}Sr{sub x}FeO{sub 3-{delta}} (x=0, 0.2, 0.4, 0.5, 0.6, 0.8) are compared on the basis of pre-edges, white line features and extended fine structures. The measurements were performed at 300 K and for La{sub 1-x}Ca{sub x}CoO{sub 3-{delta}} also at temperatures as low as 10-20 K. Going to low-temperature the measurements indicate an increase in t{sub 2g}{sup Low-Asterisk} and a decrease in e{sub g}{sup Low-Asterisk} orbital occupancy, which is most accentuated in the LaCoO{sub 3} sample. Virtually no Co K-edge shift was observed for the La{sub 1-x}Ca{sub x}CoO{sub 3-{delta}} and La{sub 1-x}Sr{sub x}CoO{sub 3-{delta}} compounds and the Co-O distances are also not significantly reduced when La{sup 3+} is partially substituted by Ca{sup 2+} or Sr{sup 2+}. From the pre-edge features of these perovskites we are tended to conclude that the t{sub 2g}{sup Low-Asterisk} orbitals are less, and the e{sub g}{sup Low-Asterisk} orbitals are more occupied with increasing x in the Ca and Sr substituted compounds, whereas the total d-electron density is not changing. These results indicate that cobalt prefers a valence state of 3{sup +} in these Co perovskites. This could also be confirmed with iodometric titrations. The Fe perovskites behave differently. In contrast to the Co perovskites, for La{sub 1-x}Sr{sub x}FeO{sub 3-{delta}} perovskites the Fe K-edge is shifted, the pre-edge features intensity is increasing and the Fe-O bond length is decreasing with increasing x. The valence states of the iron in the La{sub 1-x}Sr{sub x}FeO{sub 3-{delta}} perovskites in fact increase as much as x increases. - Graphical abstract: Co K and Fe K pre-edge of La{sub 1-x}Ca{sub x}CoO{sub 3-{delta}} and La{sub 1-x}Sr{sub x}FeO{sub 3-{delta}} perovskites one of the

  9. Anomalous temperature dependence in valence band spectra: A resonant photoemission study of layered perovskite Sr{sub 2}CoO{sub 4}

    SciTech Connect

    Pandey, Pankaj K.; Choudhary, R. J. Phase, D. M.

    2014-05-05

    Valence band spectra (VBS) and its modification across Curie temperature (T{sub C}) of Sr{sub 2}CoO{sub 4} thin film are studied using resonant photoemission spectroscopy. It is found that VBS mainly consists of hybridized states of Co-3d t{sub 2g}e{sub g} and O-2p; however, Co-3d e{sub g} states show its prominence only in the ferromagnetic temperature regime. Below T{sub C}, spectral weight transfer takes place anomalously from high binding energy (B.E.) region to low B.E. region, signifying the enhanced intermediate or low spin state Co{sup 4+} ions. It is suggested that spin-lattice coupling and many-body effects in Sr{sub 2}CoO{sub 4} derived from the strong electron correlations lead to such temperature dependence of VBS.

  10. X-ray absorption and emission spectroscopy study of Mn and Co valence and spin states in TbM n1 -xC oxO3

    NASA Astrophysics Data System (ADS)

    Cuartero, V.; Lafuerza, S.; Rovezzi, M.; García, J.; Blasco, J.; Subías, G.; Jiménez, E.

    2016-10-01

    The valence and spin state evolution of Mn and Co on TbM n1 -xC oxO3 series is precisely determined by means of soft and hard x-ray absorption spectroscopy (XAS) and K β x-ray emission spectroscopy (XES). Our results show the change from M n3 + to M n4 + both high-spin (HS) together with the evolution from C o2 + HS to C o3 + low-spin (LS) with increasing x . In addition, high energy resolution XAS spectra on the K pre-edge region are interpreted in terms of the strong charge transfer and hybridization effects along the series. These results correlate well with the spin values of Mn and Co atoms obtained from the K β XES data. In this paper, we determine that Co enters into the transition metal sublattice of TbMn O3 as a divalent ion in HS state, destabilizing the Mn long-range magnetic order since very low doping compositions (x ≤0.1 ). Samples in the intermediate composition range (0.4 ≤x ≤0.6 ) adopt the crystal structure of a double perovskite with long-range ferromagnetic ordering which is due to M n4 + -O-C o2 + superexchange interactions with both cations in HS configuration. Ferromagnetism vanishes for x ≥0.7 due to the structural disorder that collapses the double perovskite structure. The spectroscopic techniques reveal the occurrence of M n4 + HS and a fluctuating valence state C o2 + HS/C o3 + LS in this composition range. Disorder and competitive interactions lead to a magnetic glassy behavior in these samples.

  11. Case study: Beauty and the Beast 3D: benefits of 3D viewing for 2D to 3D conversion

    NASA Astrophysics Data System (ADS)

    Handy Turner, Tara

    2010-02-01

    From the earliest stages of the Beauty and the Beast 3D conversion project, the advantages of accurate desk-side 3D viewing was evident. While designing and testing the 2D to 3D conversion process, the engineering team at Walt Disney Animation Studios proposed a 3D viewing configuration that not only allowed artists to "compose" stereoscopic 3D but also improved efficiency by allowing artists to instantly detect which image features were essential to the stereoscopic appeal of a shot and which features had minimal or even negative impact. At a time when few commercial 3D monitors were available and few software packages provided 3D desk-side output, the team designed their own prototype devices and collaborated with vendors to create a "3D composing" workstation. This paper outlines the display technologies explored, final choices made for Beauty and the Beast 3D, wish-lists for future development and a few rules of thumb for composing compelling 2D to 3D conversions.

  12. RELAP5-3D User Problems

    SciTech Connect

    Riemke, Richard Allan

    2002-09-01

    The Reactor Excursion and Leak Analysis Program with 3D capability1 (RELAP5-3D) is a reactor system analysis code that has been developed at the Idaho National Engineering and Environmental Laboratory (INEEL) for the U. S. Department of Energy (DOE). The 3D capability in RELAP5-3D includes 3D hydrodynamics2 and 3D neutron kinetics3,4. Assessment, verification, and validation of the 3D capability in RELAP5-3D is discussed in the literature5,6,7,8,9,10. Additional assessment, verification, and validation of the 3D capability of RELAP5-3D will be presented in other papers in this users seminar. As with any software, user problems occur. User problems usually fall into the categories of input processing failure, code execution failure, restart/renodalization failure, unphysical result, and installation. This presentation will discuss some of the more generic user problems that have been reported on RELAP5-3D as well as their resolution.

  13. 3D laptop for defense applications

    NASA Astrophysics Data System (ADS)

    Edmondson, Richard; Chenault, David

    2012-06-01

    Polaris Sensor Technologies has developed numerous 3D display systems using a US Army patented approach. These displays have been developed as prototypes for handheld controllers for robotic systems and closed hatch driving, and as part of a TALON robot upgrade for 3D vision, providing depth perception for the operator for improved manipulation and hazard avoidance. In this paper we discuss the prototype rugged 3D laptop computer and its applications to defense missions. The prototype 3D laptop combines full temporal and spatial resolution display with the rugged Amrel laptop computer. The display is viewed through protective passive polarized eyewear, and allows combined 2D and 3D content. Uses include robot tele-operation with live 3D video or synthetically rendered scenery, mission planning and rehearsal, enhanced 3D data interpretation, and simulation.

  14. Absolute photoabsorption of BrCN in the valence shell and the bromine M, carbon K and nitrogen K shell regions (5 450 eV)

    NASA Astrophysics Data System (ADS)

    Olney, Terry N.; Brion, C. E.; Ibuki, T.

    1995-12-01

    Absolute oscillator strengths (cross sections) for photoabsorption by BrCN have been measured throughout the VUV and soft X-ray regions (5-451 eV) using dipole (e,e) spectroscopy at both high (0.05-0.10 eV fwhm) and low (1 eV fwhm) resolution. Measurement of the valence shell oscillator strengths are compared with the very limited direct optical data in the literature. For the sharper (Rydberg) bands and the presently determined dipole (e,e) oscillator strengths are considerably larger indicating that significant line saturation (bandwidth) errors are occurring in the previously published direct optical (Beer-Lambert law) measurements. The first absolute measurements and inner shell photoabsorption spectra are reported in the carbon K (1s), nitrogen K (1s) and bromine M (3d, 3p and 3s) regions of BrCN. The carbon and nitrogen 1s spectra show vibrational resolution in the respective, strongly resonance enhanced, 3π(π ∗) ← 1s bands. The Br 3d spectrum of BrCN shows clear evidence of ligand field splittings in the 3 d5/2(δ, π and gS) and 3 d3/2(δ and π ) excitations to the 5p Rydberg states. The first estimates of the inner shell ionization potentials for the C 1s and N 1s core orbitals of BrCN are obtained from density functional theory calculations. The Br 3d 5/2, 3/2, ligand field inner shell ionization energies are estimated using the 5p←Br 3d excitation energies and considerations of the (transferable) 5p Rydberg term values from the C 1s, N 1s and valence shell spectra.

  15. Mode theory of 3D hologram

    NASA Astrophysics Data System (ADS)

    Sidorovich, V. G.

    2012-02-01

    The fundamentals of the theory of 3D hologram, which was developed by the author many years ago and has been applied in many fields of holography and nonlinear optics, are briefly described. In December 2010, the author reported the mode theory in Readings in the Memory of Academician D.S. Rozhdestvensky (these readings are performed annually by the Vavilov State Optical Institute and the Rozhdestvensky Optical Society in St. Petersburg). In September 2011, the author was invited to report the fundamentals of the theory at the conference Goloekspo-2011 in Minsk. The response to these reports showed an interest in the mode theory. This interest prompted this publication, the purpose of which is to prepare the reader for comprehending the original studies.

  16. 3D Multigroup Sn Neutron Transport Code

    2001-02-14

    ATTILA is a 3D multigroup transport code with arbitrary order ansotropic scatter. The transport equation is solved in first order form using a tri-linear discontinuous spatial differencing on an arbitrary tetrahedral mesh. The overall solution technique is source iteration with DSA acceleration of the scattering source. Anisotropic boundary and internal sources may be entered in the form of spherical harmonics moments. Alpha and k eigenvalue problems are allowed, as well as fixed source problems. Forwardmore » and adjoint solutions are available. Reflective, vacumn, and source boundary conditions are available. ATTILA can perform charged particle transport calculations using slowing down (CSD) terms. ATTILA can also be used to peform infra-red steady-state calculations for radiative transfer purposes.« less

  17. JAS3D v. 2.4

    SciTech Connect

    Heinstein, Martin; Blanford, Mark; Stone, Charles; & Key, Samuel

    2009-06-29

    JAS3D is a three-dimensional finite element program originally designed to solve Lagrangian quasistatic non-linear mechanics problems, and subsequently extended to include both implicit and explicit dynamics. A set of continuum equations describes the nonlinear mechanics involving large rotation and strain. Innovative multilevel nonlinear iterative methods are used to solve the equations. A wide variety of material constitutive models are available, and contact interface logic is implemented. Two Lagrangian uniform-strain elements are available: an eighth-node hexahedron for solids and a four-node quadrilateral for shells. Both use hourglass stiffness to control zero-energy modes. In addition, a version of the hexahedron is available with uniform pressure and a deviatoric response scalable from the mean response of the original element up to a fully-integrated response. Bodies under analysis may be loaded by surface pressures and concentrated forces, specified displacements, or body forces from gravity, steady-state transport, or thermal expansion.

  18. 3d-shell contribution to the energy loss of protons during grazing scattering from Cu(111) surfaces

    SciTech Connect

    Gravielle, M. S.; Alducin, M.; Juaristi, J. I.; Silkin, V. M.

    2007-10-15

    Motivated by a recent experimental work [S. Lederer and H. Winter, Phys. Rev. A 73, 054901 (2006)] we study the contribution of the 3d shell electrons to the energy loss of 100 keV protons scattered off from the Cu(111) surface. To describe this process we use a multiple collision formalism, where the interaction of the projectile with 3d electrons is described by means of a sequence of single encounters with atoms belonging to the first atomic layer. In order to compare the theoretical energy loss with the experimental data, we add the contribution of valence electrons, which is evaluated in linear response theory using a response function that incorporates information on the surface band structure. For completeness, the energy lost by protons is also calculated within a jellium model that includes 3d and valence electrons with equal footing. Fair agreement between theory and experiment exists when the 3d shell is taken into account in the calculation.

  19. Near valence-band electronic properties of semiconducting β -Ga2O3 (100) single crystals

    NASA Astrophysics Data System (ADS)

    Navarro-Quezada, A.; Alamé, S.; Esser, N.; Furthmüller, J.; Bechstedt, F.; Galazka, Z.; Skuridina, D.; Vogt, P.

    2015-11-01

    β -Ga2O3 is a transparent wide-band-gap semiconductor that has attracted considerable interest in recent years due to its suitable electrical conductivity and transparency in the ultraviolet spectral region. In this work we investigate the electronic properties of the near valence-band-edge region for semiconducting β -Ga2O3 (100) bulk single crystals using core-level photoelectron spectroscopy and ab initio theory within the framework of density functional theory and the GW approach. We find good agreement between the experimental results and the theoretical calculations. This is explained by the hybridization of the Ga 3 d and O 2 s states, similar as for In2O3 .

  20. Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations.

    PubMed

    Śmiałek, M A; Łabuda, M; Guthmuller, J; Hubin-Franskin, M-J; Delwiche, J; Duflot, D; Mason, N J; Hoffmann, S V; Jones, N C; Limão-Vieira, P

    2014-09-14

    The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0-275.5 nm (10.75-4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20-50 km).

  1. Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations.

    PubMed

    Śmiałek, M A; Łabuda, M; Guthmuller, J; Hubin-Franskin, M-J; Delwiche, J; Duflot, D; Mason, N J; Hoffmann, S V; Jones, N C; Limão-Vieira, P

    2014-09-14

    The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0-275.5 nm (10.75-4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20-50 km). PMID:25217920

  2. Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations

    SciTech Connect

    Śmiałek, M. A.; Duflot, D.; Mason, N. J.; Hoffmann, S. V.; Jones, N. C.; Limão-Vieira, P.

    2014-09-14

    The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C{sub 2}H{sub 5}OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20–50 km)

  3. A Multidimensional Measure of Work Valences

    ERIC Educational Resources Information Center

    Porfeli, Erik J.; Lee, Bora; Weigold, Ingrid K.

    2012-01-01

    Work valence is derived from expectancy-valence theory and the literature on children's vocational development and is presumed to be a general appraisal of work that emerges during the childhood period. Work valence serves to promote and inhibit the motivation and tasks associated with vocational development. A measure of work valence, composed of…

  4. Automatic 3D video format detection

    NASA Astrophysics Data System (ADS)

    Zhang, Tao; Wang, Zhe; Zhai, Jiefu; Doyen, Didier

    2011-03-01

    Many 3D formats exist and will probably co-exist for a long time even if 3D standards are today under definition. The support for multiple 3D formats will be important for bringing 3D into home. In this paper, we propose a novel and effective method to detect whether a video is a 3D video or not, and to further identify the exact 3D format. First, we present how to detect those 3D formats that encode a pair of stereo images into a single image. The proposed method detects features and establishes correspondences between features in the left and right view images, and applies the statistics from the distribution of the positional differences between corresponding features to detect the existence of a 3D format and to identify the format. Second, we present how to detect the frame sequential 3D format. In the frame sequential 3D format, the feature points are oscillating from frame to frame. Similarly, the proposed method tracks feature points over consecutive frames, computes the positional differences between features, and makes a detection decision based on whether the features are oscillating. Experiments show the effectiveness of our method.

  5. RT3D tutorials for GMS users

    SciTech Connect

    Clement, T.P.; Jones, N.L.

    1998-02-01

    RT3D (Reactive Transport in 3-Dimensions) is a computer code that solves coupled partial differential equations that describe reactive-flow and transport of multiple mobile and/or immobile species in a three dimensional saturated porous media. RT3D was developed from the single-species transport code, MT3D (DoD-1.5, 1997 version). As with MT3D, RT3D also uses the USGS groundwater flow model MODFLOW for computing spatial and temporal variations in groundwater head distribution. This report presents a set of tutorial problems that are designed to illustrate how RT3D simulations can be performed within the Department of Defense Groundwater Modeling System (GMS). GMS serves as a pre- and post-processing interface for RT3D. GMS can be used to define all the input files needed by RT3D code, and later the code can be launched from within GMS and run as a separate application. Once the RT3D simulation is completed, the solution can be imported to GMS for graphical post-processing. RT3D v1.0 supports several reaction packages that can be used for simulating different types of reactive contaminants. Each of the tutorials, described below, provides training on a different RT3D reaction package. Each reaction package has different input requirements, and the tutorials are designed to describe these differences. Furthermore, the tutorials illustrate the various options available in GMS for graphical post-processing of RT3D results. Users are strongly encouraged to complete the tutorials before attempting to use RT3D and GMS on a routine basis.

  6. 3D unstructured mesh discontinuous finite element hydro

    SciTech Connect

    Prasad, M.K.; Kershaw, D.S.; Shaw, M.J.

    1995-07-01

    The authors present detailed features of the ICF3D hydrodynamics code used for inertial fusion simulations. This code is intended to be a state-of-the-art upgrade of the well-known fluid code, LASNEX. ICF3D employs discontinuous finite elements on a discrete unstructured mesh consisting of a variety of 3D polyhedra including tetrahedra, prisms, and hexahedra. The authors discussed details of how the ROE-averaged second-order convection was applied on the discrete elements, and how the C++ coding interface has helped to simplify implementing the many physics and numerics modules within the code package. The author emphasized the virtues of object-oriented design in large scale projects such as ICF3D.

  7. Dimensional accuracy of 3D printed vertebra

    NASA Astrophysics Data System (ADS)

    Ogden, Kent; Ordway, Nathaniel; Diallo, Dalanda; Tillapaugh-Fay, Gwen; Aslan, Can

    2014-03-01

    3D printer applications in the biomedical sciences and medical imaging are expanding and will have an increasing impact on the practice of medicine. Orthopedic and reconstructive surgery has been an obvious area for development of 3D printer applications as the segmentation of bony anatomy to generate printable models is relatively straightforward. There are important issues that should be addressed when using 3D printed models for applications that may affect patient care; in particular the dimensional accuracy of the printed parts needs to be high to avoid poor decisions being made prior to surgery or therapeutic procedures. In this work, the dimensional accuracy of 3D printed vertebral bodies derived from CT data for a cadaver spine is compared with direct measurements on the ex-vivo vertebra and with measurements made on the 3D rendered vertebra using commercial 3D image processing software. The vertebra was printed on a consumer grade 3D printer using an additive print process using PLA (polylactic acid) filament. Measurements were made for 15 different anatomic features of the vertebral body, including vertebral body height, endplate width and depth, pedicle height and width, and spinal canal width and depth, among others. It is shown that for the segmentation and printing process used, the results of measurements made on the 3D printed vertebral body are substantially the same as those produced by direct measurement on the vertebra and measurements made on the 3D rendered vertebra.

  8. Stereo 3-D Vision in Teaching Physics

    NASA Astrophysics Data System (ADS)

    Zabunov, Svetoslav

    2012-03-01

    Stereo 3-D vision is a technology used to present images on a flat surface (screen, paper, etc.) and at the same time to create the notion of three-dimensional spatial perception of the viewed scene. A great number of physical processes are much better understood when viewed in stereo 3-D vision compared to standard flat 2-D presentation. The current paper describes the modern stereo 3-D technologies that are applicable to various tasks in teaching physics in schools, colleges, and universities. Examples of stereo 3-D simulations developed by the author can be observed on online.

  9. Software for 3D radiotherapy dosimetry. Validation

    NASA Astrophysics Data System (ADS)

    Kozicki, Marek; Maras, Piotr; Karwowski, Andrzej C.

    2014-08-01

    The subject of this work is polyGeVero® software (GeVero Co., Poland), which has been developed to fill the requirements of fast calculations of 3D dosimetry data with the emphasis on polymer gel dosimetry for radiotherapy. This software comprises four workspaces that have been prepared for: (i) calculating calibration curves and calibration equations, (ii) storing the calibration characteristics of the 3D dosimeters, (iii) calculating 3D dose distributions in irradiated 3D dosimeters, and (iv) comparing 3D dose distributions obtained from measurements with the aid of 3D dosimeters and calculated with the aid of treatment planning systems (TPSs). The main features and functions of the software are described in this work. Moreover, the core algorithms were validated and the results are presented. The validation was performed using the data of the new PABIGnx polymer gel dosimeter. The polyGeVero® software simplifies and greatly accelerates the calculations of raw 3D dosimetry data. It is an effective tool for fast verification of TPS-generated plans for tumor irradiation when combined with a 3D dosimeter. Consequently, the software may facilitate calculations by the 3D dosimetry community. In this work, the calibration characteristics of the PABIGnx obtained through four calibration methods: multi vial, cross beam, depth dose, and brachytherapy, are discussed as well.

  10. [3D reconstructions in radiotherapy planning].

    PubMed

    Schlegel, W

    1991-10-01

    3D Reconstructions from tomographic images are used in the planning of radiation therapy to study important anatomical structures such as the body surface, target volumes, and organs at risk. The reconstructed anatomical models are used to define the geometry of the radiation beams. In addition, 3D voxel models are used for the calculation of the 3D dose distributions with an accuracy, previously impossible to achieve. Further uses of 3D reconstructions are in the display and evaluation of 3D therapy plans, and in the transfer of treatment planning parameters to the irradiation situation with the help of digitally reconstructed radiographs. 3D tomographic imaging with subsequent 3D reconstruction must be regarded as a completely new basis for the planning of radiation therapy, enabling tumor-tailored radiation therapy of localized target volumes with increased radiation doses and improved sparing of organs at risk. 3D treatment planning is currently being evaluated in clinical trials in connection with the new treatment techniques of conformation radiotherapy. Early experience with 3D treatment planning shows that its clinical importance in radiotherapy is growing, but will only become a standard radiotherapy tool when volumetric CT scanning, reliable and user-friendly treatment planning software, and faster and cheaper PACS-integrated medical work stations are accessible to radiotherapists.

  11. 3D toroidal physics: testing the boundaries of symmetry breaking

    NASA Astrophysics Data System (ADS)

    Spong, Don

    2014-10-01

    Toroidal symmetry is an important concept for plasma confinement; it allows the existence of nested flux surface MHD equilibria and conserved invariants for particle motion. However, perfect symmetry is unachievable in realistic toroidal plasma devices. For example, tokamaks have toroidal ripple due to discrete field coils, optimized stellarators do not achieve exact quasi-symmetry, the plasma itself continually seeks lower energy states through helical 3D deformations, and reactors will likely have non-uniform distributions of ferritic steel near the plasma. Also, some level of designed-in 3D magnetic field structure is now anticipated for most concepts in order to lead to a stable, steady-state fusion reactor. Such planned 3D field structures can take many forms, ranging from tokamaks with weak 3D ELM-suppression fields to stellarators with more dominant 3D field structures. There is considerable interest in the development of unified physics models for the full range of 3D effects. Ultimately, the questions of how much symmetry breaking can be tolerated and how to optimize its design must be addressed for all fusion concepts. Fortunately, significant progress is underway in theory, computation and plasma diagnostics on many issues such as magnetic surface quality, plasma screening vs. amplification of 3D perturbations, 3D transport, influence on edge pedestal structures, MHD stability effects, modification of fast ion-driven instabilities, prediction of energetic particle heat loads on plasma-facing materials, effects of 3D fields on turbulence, and magnetic coil design. A closely coupled program of simulation, experimental validation, and design optimization is required to determine what forms and amplitudes of 3D shaping and symmetry breaking will be compatible with future fusion reactors. The development of models to address 3D physics and progress in these areas will be described. This work is supported both by the US Department of Energy under Contract DE

  12. Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives.

    PubMed

    Kunnus, Kristjan; Zhang, Wenkai; Delcey, Mickaël G; Pinjari, Rahul V; Miedema, Piter S; Schreck, Simon; Quevedo, Wilson; Schröder, Henning; Föhlisch, Alexander; Gaffney, Kelly J; Lundberg, Marcus; Odelius, Michael; Wernet, Philippe

    2016-07-28

    The valence-excited states of ferric and ferrous hexacyanide ions in aqueous solution were mapped by resonant inelastic X-ray scattering (RIXS) at the Fe L2,3 and N K edges. Probing of both the central Fe and the ligand N atoms enabled identification of the metal- and ligand-centered excited states, as well as ligand-to-metal and metal-to-ligand charge-transfer excited states. Ab initio calculations utilizing the RASPT2 method were used to simulate the Fe L2,3-edge RIXS spectra and enabled quantification of the covalencies of both occupied and empty orbitals of π and σ symmetry. We found that π back-donation in the ferric complex is smaller than that in the ferrous complex. This is evidenced by the relative amounts of Fe 3d character in the nominally 2π CN(-) molecular orbital of 7% and 9% in ferric and ferrous hexacyanide, respectively. Utilizing the direct sensitivity of Fe L3-edge RIXS to the Fe 3d character in the occupied molecular orbitals, we also found that the donation interactions are dominated by σ bonding. The latter was found to be stronger in the ferric complex, with an Fe 3d contribution to the nominally 5σ CN(-) molecular orbitals of 29% compared to 20% in the ferrous complex. These results are consistent with the notion that a higher charge at the central metal atom increases donation and decreases back-donation. PMID:27380541

  13. FastScript3D - A Companion to Java 3D

    NASA Technical Reports Server (NTRS)

    Koenig, Patti

    2005-01-01

    FastScript3D is a computer program, written in the Java 3D(TM) programming language, that establishes an alternative language that helps users who lack expertise in Java 3D to use Java 3D for constructing three-dimensional (3D)-appearing graphics. The FastScript3D language provides a set of simple, intuitive, one-line text-string commands for creating, controlling, and animating 3D models. The first word in a string is the name of a command; the rest of the string contains the data arguments for the command. The commands can also be used as an aid to learning Java 3D. Developers can extend the language by adding custom text-string commands. The commands can define new 3D objects or load representations of 3D objects from files in formats compatible with such other software systems as X3D. The text strings can be easily integrated into other languages. FastScript3D facilitates communication between scripting languages [which enable programming of hyper-text markup language (HTML) documents to interact with users] and Java 3D. The FastScript3D language can be extended and customized on both the scripting side and the Java 3D side.

  14. 3D PDF - a means of public access to geological 3D - objects, using the example of GTA3D

    NASA Astrophysics Data System (ADS)

    Slaby, Mark-Fabian; Reimann, Rüdiger

    2013-04-01

    In geology, 3D modeling has become very important. In the past, two-dimensional data such as isolines, drilling profiles, or cross-sections based on those, were used to illustrate the subsurface geology, whereas now, we can create complex digital 3D models. These models are produced with special software, such as GOCAD ®. The models can be viewed, only through the software used to create them, or through viewers available for free. The platform-independent PDF (Portable Document Format), enforced by Adobe, has found a wide distribution. This format has constantly evolved over time. Meanwhile, it is possible to display CAD data in an Adobe 3D PDF file with the free Adobe Reader (version 7). In a 3D PDF, a 3D model is freely rotatable and can be assembled from a plurality of objects, which can thus be viewed from all directions on their own. In addition, it is possible to create moveable cross-sections (profiles), and to assign transparency to the objects. Based on industry-standard CAD software, 3D PDFs can be generated from a large number of formats, or even be exported directly from this software. In geoinformatics, different approaches to creating 3D PDFs exist. The intent of the Authority for Mining, Energy and Geology to allow free access to the models of the Geotectonic Atlas (GTA3D), could not be realized with standard software solutions. A specially designed code converts the 3D objects to VRML (Virtual Reality Modeling Language). VRML is one of the few formats that allow using image files (maps) as textures, and to represent colors and shapes correctly. The files were merged in Acrobat X Pro, and a 3D PDF was generated subsequently. A topographic map, a display of geographic directions and horizontal and vertical scales help to facilitate the use.

  15. Reconfigurable 3D plasmonic metamolecules

    NASA Astrophysics Data System (ADS)

    Kuzyk, Anton; Schreiber, Robert; Zhang, Hui; Govorov, Alexander O.; Liedl, Tim; Liu, Na

    2014-09-01

    A reconfigurable plasmonic nanosystem combines an active plasmonic structure with a regulated physical or chemical control input. There have been considerable efforts on integration of plasmonic nanostructures with active platforms using top-down techniques. The active media include phase-transition materials, graphene, liquid crystals and carrier-modulated semiconductors, which can respond to thermal, electrical and optical stimuli. However, these plasmonic nanostructures are often restricted to two-dimensional substrates, showing desired optical response only along specific excitation directions. Alternatively, bottom-up techniques offer a new pathway to impart reconfigurability and functionality to passive systems. In particular, DNA has proven to be one of the most versatile and robust building blocks for construction of complex three-dimensional architectures with high fidelity. Here we show the creation of reconfigurable three-dimensional plasmonic metamolecules, which execute DNA-regulated conformational changes at the nanoscale. DNA serves as both a construction material to organize plasmonic nanoparticles in three dimensions, as well as fuel for driving the metamolecules to distinct conformational states. Simultaneously, the three-dimensional plasmonic metamolecules can work as optical reporters, which transduce their conformational changes in situ into circular dichroism changes in the visible wavelength range.

  16. Reconfigurable 3D plasmonic metamolecules.

    PubMed

    Kuzyk, Anton; Schreiber, Robert; Zhang, Hui; Govorov, Alexander O; Liedl, Tim; Liu, Na

    2014-09-01

    A reconfigurable plasmonic nanosystem combines an active plasmonic structure with a regulated physical or chemical control input. There have been considerable efforts on integration of plasmonic nanostructures with active platforms using top-down techniques. The active media include phase-transition materials, graphene, liquid crystals and carrier-modulated semiconductors, which can respond to thermal, electrical and optical stimuli. However, these plasmonic nanostructures are often restricted to two-dimensional substrates, showing desired optical response only along specific excitation directions. Alternatively, bottom-up techniques offer a new pathway to impart reconfigurability and functionality to passive systems. In particular, DNA has proven to be one of the most versatile and robust building blocks for construction of complex three-dimensional architectures with high fidelity. Here we show the creation of reconfigurable three-dimensional plasmonic metamolecules, which execute DNA-regulated conformational changes at the nanoscale. DNA serves as both a construction material to organize plasmonic nanoparticles in three dimensions, as well as fuel for driving the metamolecules to distinct conformational states. Simultaneously, the three-dimensional plasmonic metamolecules can work as optical reporters, which transduce their conformational changes in situ into circular dichroism changes in the visible wavelength range.

  17. 3D ultrafast ultrasound imaging in vivo.

    PubMed

    Provost, Jean; Papadacci, Clement; Arango, Juan Esteban; Imbault, Marion; Fink, Mathias; Gennisson, Jean-Luc; Tanter, Mickael; Pernot, Mathieu

    2014-10-01

    Very high frame rate ultrasound imaging has recently allowed for the extension of the applications of echography to new fields of study such as the functional imaging of the brain, cardiac electrophysiology, and the quantitative imaging of the intrinsic mechanical properties of tumors, to name a few, non-invasively and in real time. In this study, we present the first implementation of Ultrafast Ultrasound Imaging in 3D based on the use of either diverging or plane waves emanating from a sparse virtual array located behind the probe. It achieves high contrast and resolution while maintaining imaging rates of thousands of volumes per second. A customized portable ultrasound system was developed to sample 1024 independent channels and to drive a 32  ×  32 matrix-array probe. Its ability to track in 3D transient phenomena occurring in the millisecond range within a single ultrafast acquisition was demonstrated for 3D Shear-Wave Imaging, 3D Ultrafast Doppler Imaging, and, finally, 3D Ultrafast combined Tissue and Flow Doppler Imaging. The propagation of shear waves was tracked in a phantom and used to characterize its stiffness. 3D Ultrafast Doppler was used to obtain 3D maps of Pulsed Doppler, Color Doppler, and Power Doppler quantities in a single acquisition and revealed, at thousands of volumes per second, the complex 3D flow patterns occurring in the ventricles of the human heart during an entire cardiac cycle, as well as the 3D in vivo interaction of blood flow and wall motion during the pulse wave in the carotid at the bifurcation. This study demonstrates the potential of 3D Ultrafast Ultrasound Imaging for the 3D mapping of stiffness, tissue motion, and flow in humans in vivo and promises new clinical applications of ultrasound with reduced intra--and inter-observer variability.

  18. 3D ultrafast ultrasound imaging in vivo

    NASA Astrophysics Data System (ADS)

    Provost, Jean; Papadacci, Clement; Esteban Arango, Juan; Imbault, Marion; Fink, Mathias; Gennisson, Jean-Luc; Tanter, Mickael; Pernot, Mathieu

    2014-10-01

    Very high frame rate ultrasound imaging has recently allowed for the extension of the applications of echography to new fields of study such as the functional imaging of the brain, cardiac electrophysiology, and the quantitative imaging of the intrinsic mechanical properties of tumors, to name a few, non-invasively and in real time. In this study, we present the first implementation of Ultrafast Ultrasound Imaging in 3D based on the use of either diverging or plane waves emanating from a sparse virtual array located behind the probe. It achieves high contrast and resolution while maintaining imaging rates of thousands of volumes per second. A customized portable ultrasound system was developed to sample 1024 independent channels and to drive a 32  ×  32 matrix-array probe. Its ability to track in 3D transient phenomena occurring in the millisecond range within a single ultrafast acquisition was demonstrated for 3D Shear-Wave Imaging, 3D Ultrafast Doppler Imaging, and, finally, 3D Ultrafast combined Tissue and Flow Doppler Imaging. The propagation of shear waves was tracked in a phantom and used to characterize its stiffness. 3D Ultrafast Doppler was used to obtain 3D maps of Pulsed Doppler, Color Doppler, and Power Doppler quantities in a single acquisition and revealed, at thousands of volumes per second, the complex 3D flow patterns occurring in the ventricles of the human heart during an entire cardiac cycle, as well as the 3D in vivo interaction of blood flow and wall motion during the pulse wave in the carotid at the bifurcation. This study demonstrates the potential of 3D Ultrafast Ultrasound Imaging for the 3D mapping of stiffness, tissue motion, and flow in humans in vivo and promises new clinical applications of ultrasound with reduced intra—and inter-observer variability.

  19. 3D ultrafast ultrasound imaging in vivo.

    PubMed

    Provost, Jean; Papadacci, Clement; Arango, Juan Esteban; Imbault, Marion; Fink, Mathias; Gennisson, Jean-Luc; Tanter, Mickael; Pernot, Mathieu

    2014-10-01

    Very high frame rate ultrasound imaging has recently allowed for the extension of the applications of echography to new fields of study such as the functional imaging of the brain, cardiac electrophysiology, and the quantitative imaging of the intrinsic mechanical properties of tumors, to name a few, non-invasively and in real time. In this study, we present the first implementation of Ultrafast Ultrasound Imaging in 3D based on the use of either diverging or plane waves emanating from a sparse virtual array located behind the probe. It achieves high contrast and resolution while maintaining imaging rates of thousands of volumes per second. A customized portable ultrasound system was developed to sample 1024 independent channels and to drive a 32  ×  32 matrix-array probe. Its ability to track in 3D transient phenomena occurring in the millisecond range within a single ultrafast acquisition was demonstrated for 3D Shear-Wave Imaging, 3D Ultrafast Doppler Imaging, and, finally, 3D Ultrafast combined Tissue and Flow Doppler Imaging. The propagation of shear waves was tracked in a phantom and used to characterize its stiffness. 3D Ultrafast Doppler was used to obtain 3D maps of Pulsed Doppler, Color Doppler, and Power Doppler quantities in a single acquisition and revealed, at thousands of volumes per second, the complex 3D flow patterns occurring in the ventricles of the human heart during an entire cardiac cycle, as well as the 3D in vivo interaction of blood flow and wall motion during the pulse wave in the carotid at the bifurcation. This study demonstrates the potential of 3D Ultrafast Ultrasound Imaging for the 3D mapping of stiffness, tissue motion, and flow in humans in vivo and promises new clinical applications of ultrasound with reduced intra--and inter-observer variability. PMID:25207828

  20. An aerial 3D printing test mission

    NASA Astrophysics Data System (ADS)

    Hirsch, Michael; McGuire, Thomas; Parsons, Michael; Leake, Skye; Straub, Jeremy

    2016-05-01

    This paper provides an overview of an aerial 3D printing technology, its development and its testing. This technology is potentially useful in its own right. In addition, this work advances the development of a related in-space 3D printing technology. A series of aerial 3D printing test missions, used to test the aerial printing technology, are discussed. Through completing these test missions, the design for an in-space 3D printer may be advanced. The current design for the in-space 3D printer involves focusing thermal energy to heat an extrusion head and allow for the extrusion of molten print material. Plastics can be used as well as composites including metal, allowing for the extrusion of conductive material. A variety of experiments will be used to test this initial 3D printer design. High altitude balloons will be used to test the effects of microgravity on 3D printing, as well as parabolic flight tests. Zero pressure balloons can be used to test the effect of long 3D printing missions subjected to low temperatures. Vacuum chambers will be used to test 3D printing in a vacuum environment. The results will be used to adapt a current prototype of an in-space 3D printer. Then, a small scale prototype can be sent into low-Earth orbit as a 3-U cube satellite. With the ability to 3D print in space demonstrated, future missions can launch production hardware through which the sustainability and durability of structures in space will be greatly improved.

  1. D3-D research operations

    NASA Astrophysics Data System (ADS)

    Lahaye, R. J.

    1994-05-01

    The DIII-D tokamak research program is carried out by General Atomics (GA) for the U.S. Department of Energy (DOE). The DIII-D is the most flexible tokamak in the world. The primary goal of the DIII-D tokamak research program is to provide data to develop a conceptual physics blueprint for a commercially attractive electrical demonstration plant (DEMO) that would open a path to fusion power commercialization. In doing so, the DIII-D program provides physics and technology R&D outputs to aid the Tokamak Physics Experiment (TPX) and the International Thermonuclear Experimental Reactor (ITER). Specific DIII-D objectives include the steady-state sustainment of plasma current as well as demonstrating techniques for microwave heating, divertor heat removal, fuel exhaust and tokamak plasma control. The DIII-D program is addressing these objectives in an integrated fashion with high beta and with good confinement. The long-range plan is organized into two major thrusts; the development of an advanced divertor and the development of advanced tokamak concepts. These two thrusts have a common goal: an improved DEMO reactor with lower cost and smaller size than the present DEMO which can be extrapolated from the conventional ITER operational scenario. In order to prepare for the long-range program, in FY93 the DIII-D research program concentrated on three major areas: Divertor and Boundary Physics, Advanced Tokamak Studies, and Tokamak Physics. The major goals of the Divertor and Boundary Physics studies are the control of impurities, efficient heat removal and understanding the strong role that the edge plasma plays in the global energy confinement of the plasma. The advanced tokamak studies initiated the investigation into new techniques for improving energy confinement, controlling particle fueling and increasing plasma beta. The major goal of the Tokamak Physics Studies is the understanding of energy and particle transport in a reactor relevant plasma.

  2. Heterogeneous and hyperfine interactions between valence states of molecular iodine correlating with the I(2P1/2) + I(2P1/2) dissociation limit

    NASA Astrophysics Data System (ADS)

    Baturo, Vera V.; Cherepanov, Igor N.; Lukashov, Sergey S.; Poretsky, Sergey A.; Pravilov, Anatoly M.; Zhironkin, Anatoly I.

    2016-05-01

    Detailed analysis of interactions between all 0g + , 1u, and 0u - weakly bound states of iodine molecule correlating with the I(2P1/2) + I(2P1/2) (bb) dissociation limit has been performed. For this purpose, the 0u - (bb) state has been described using analysis of rotationally resolved excitation spectra of luminescence from the g 0g - state populated in a three-step three-color perturbation facilitated excitation scheme via the 0u - state. Energies of 41 rovibrational levels, molecular constants, and potential energy curve have been determined. Energy gaps between closest rovibrational levels of the 0u - and 0g + , 1u (bb) states are found to be large, ˜6 cm-1. However, interaction of all three 0g + , 1u, and 0u - (bb) states has been observed. It has been found that the 0u - and 1u electronic states are mixed by heterogeneous interactions, while their mixing with the 0g + one is due to hyperfine interactions predominantly. Admixture coefficients and electronic matrix elements of the coupling between the 0g + ˜1u, 0g + ˜ 0u - , and 0u - ˜1u states have been estimated.

  3. 3-D Imaging Systems for Agricultural Applications-A Review.

    PubMed

    Vázquez-Arellano, Manuel; Griepentrog, Hans W; Reiser, David; Paraforos, Dimitris S

    2016-01-01

    Efficiency increase of resources through automation of agriculture requires more information about the production process, as well as process and machinery status. Sensors are necessary for monitoring the status and condition of production by recognizing the surrounding structures such as objects, field structures, natural or artificial markers, and obstacles. Currently, three dimensional (3-D) sensors are economically affordable and technologically advanced to a great extent, so a breakthrough is already possible if enough research projects are commercialized. The aim of this review paper is to investigate the state-of-the-art of 3-D vision systems in agriculture, and the role and value that only 3-D data can have to provide information about environmental structures based on the recent progress in optical 3-D sensors. The structure of this research consists of an overview of the different optical 3-D vision techniques, based on the basic principles. Afterwards, their application in agriculture are reviewed. The main focus lays on vehicle navigation, and crop and animal husbandry. The depth dimension brought by 3-D sensors provides key information that greatly facilitates the implementation of automation and robotics in agriculture.

  4. Toward single cell traction microscopy within 3D collagen matrices

    SciTech Connect

    Hall, Matthew S.; Long, Rong; Feng, Xinzeng; Huang, YuLing; Hui, Chung-Yuen; Wu, Mingming

    2013-10-01

    Mechanical interaction between the cell and its extracellular matrix (ECM) regulates cellular behaviors, including proliferation, differentiation, adhesion, and migration. Cells require the three-dimensional (3D) architectural support of the ECM to perform physiologically realistic functions. However, current understanding of cell–ECM and cell–cell mechanical interactions is largely derived from 2D cell traction force microscopy, in which cells are cultured on a flat substrate. 3D cell traction microscopy is emerging for mapping traction fields of single animal cells embedded in either synthetic or natively derived fibrous gels. We discuss here the development of 3D cell traction microscopy, its current limitations, and perspectives on the future of this technology. Emphasis is placed on strategies for applying 3D cell traction microscopy to individual tumor cell migration within collagen gels. - Highlights: • Review of the current state of the art in 3D cell traction force microscopy. • Bulk and micro-characterization of remodelable fibrous collagen gels. • Strategies for performing 3D cell traction microscopy within collagen gels.

  5. Constructing 3D interaction maps from 1D epigenomes

    PubMed Central

    Zhu, Yun; Chen, Zhao; Zhang, Kai; Wang, Mengchi; Medovoy, David; Whitaker, John W.; Ding, Bo; Li, Nan; Zheng, Lina; Wang, Wei

    2016-01-01

    The human genome is tightly packaged into chromatin whose functional output depends on both one-dimensional (1D) local chromatin states and three-dimensional (3D) genome organization. Currently, chromatin modifications and 3D genome organization are measured by distinct assays. An emerging question is whether it is possible to deduce 3D interactions by integrative analysis of 1D epigenomic data and associate 3D contacts to functionality of the interacting loci. Here we present EpiTensor, an algorithm to identify 3D spatial associations within topologically associating domains (TADs) from 1D maps of histone modifications, chromatin accessibility and RNA-seq. We demonstrate that active promoter–promoter, promoter–enhancer and enhancer–enhancer associations identified by EpiTensor are highly concordant with those detected by Hi-C, ChIA-PET and eQTL analyses at 200 bp resolution. Moreover, EpiTensor has identified a set of interaction hotspots, characterized by higher chromatin and transcriptional activity as well as enriched TF and ncRNA binding across diverse cell types, which may be critical for stabilizing the local 3D interactions. PMID:26960733

  6. Constructing 3D interaction maps from 1D epigenomes.

    PubMed

    Zhu, Yun; Chen, Zhao; Zhang, Kai; Wang, Mengchi; Medovoy, David; Whitaker, John W; Ding, Bo; Li, Nan; Zheng, Lina; Wang, Wei

    2016-01-01

    The human genome is tightly packaged into chromatin whose functional output depends on both one-dimensional (1D) local chromatin states and three-dimensional (3D) genome organization. Currently, chromatin modifications and 3D genome organization are measured by distinct assays. An emerging question is whether it is possible to deduce 3D interactions by integrative analysis of 1D epigenomic data and associate 3D contacts to functionality of the interacting loci. Here we present EpiTensor, an algorithm to identify 3D spatial associations within topologically associating domains (TADs) from 1D maps of histone modifications, chromatin accessibility and RNA-seq. We demonstrate that active promoter-promoter, promoter-enhancer and enhancer-enhancer associations identified by EpiTensor are highly concordant with those detected by Hi-C, ChIA-PET and eQTL analyses at 200 bp resolution. Moreover, EpiTensor has identified a set of interaction hotspots, characterized by higher chromatin and transcriptional activity as well as enriched TF and ncRNA binding across diverse cell types, which may be critical for stabilizing the local 3D interactions. PMID:26960733

  7. 3-D Imaging Systems for Agricultural Applications-A Review.

    PubMed

    Vázquez-Arellano, Manuel; Griepentrog, Hans W; Reiser, David; Paraforos, Dimitris S

    2016-01-01

    Efficiency increase of resources through automation of agriculture requires more information about the production process, as well as process and machinery status. Sensors are necessary for monitoring the status and condition of production by recognizing the surrounding structures such as objects, field structures, natural or artificial markers, and obstacles. Currently, three dimensional (3-D) sensors are economically affordable and technologically advanced to a great extent, so a breakthrough is already possible if enough research projects are commercialized. The aim of this review paper is to investigate the state-of-the-art of 3-D vision systems in agriculture, and the role and value that only 3-D data can have to provide information about environmental structures based on the recent progress in optical 3-D sensors. The structure of this research consists of an overview of the different optical 3-D vision techniques, based on the basic principles. Afterwards, their application in agriculture are reviewed. The main focus lays on vehicle navigation, and crop and animal husbandry. The depth dimension brought by 3-D sensors provides key information that greatly facilitates the implementation of automation and robotics in agriculture. PMID:27136560

  8. 3-D Imaging Systems for Agricultural Applications—A Review

    PubMed Central

    Vázquez-Arellano, Manuel; Griepentrog, Hans W.; Reiser, David; Paraforos, Dimitris S.

    2016-01-01

    Efficiency increase of resources through automation of agriculture requires more information about the production process, as well as process and machinery status. Sensors are necessary for monitoring the status and condition of production by recognizing the surrounding structures such as objects, field structures, natural or artificial markers, and obstacles. Currently, three dimensional (3-D) sensors are economically affordable and technologically advanced to a great extent, so a breakthrough is already possible if enough research projects are commercialized. The aim of this review paper is to investigate the state-of-the-art of 3-D vision systems in agriculture, and the role and value that only 3-D data can have to provide information about environmental structures based on the recent progress in optical 3-D sensors. The structure of this research consists of an overview of the different optical 3-D vision techniques, based on the basic principles. Afterwards, their application in agriculture are reviewed. The main focus lays on vehicle navigation, and crop and animal husbandry. The depth dimension brought by 3-D sensors provides key information that greatly facilitates the implementation of automation and robotics in agriculture. PMID:27136560

  9. Kinetic isotope effects of 12CH3D + OH and 13CH3D + OH from 278 to 313 K

    NASA Astrophysics Data System (ADS)

    Joelsson, L. M. T.; Schmidt, J. A.; Nilsson, E. J. K.; Blunier, T.; Griffith, D. W. T.; Ono, S.; Johnson, M. S.

    2016-04-01

    Methane is the second most important long-lived greenhouse gas and plays a central role in the chemistry of the Earth's atmosphere. Nonetheless there are significant uncertainties in its source budget. Analysis of the isotopic composition of atmospheric methane, including the doubly substituted species 13CH3D, offers new insight into the methane budget as the sources and sinks have distinct isotopic signatures. The most important sink of atmospheric methane is oxidation by OH in the troposphere, which accounts for around 84 % of all methane removal. Here we present experimentally derived methane + OH kinetic isotope effects and their temperature dependence over the range of 278 to 313 K for CH3D and 13CH3D; the latter is reported here for the first time. We find kCH4/kCH3D = 1.31 ± 0.01 and kCH4/k13CH3D = 1.34 ± 0.03 at room temperature, implying that the methane + OH kinetic isotope effect is multiplicative such that (kCH4/k13CH4)(kCH4/kCH3D) = kCH4/k13CH3D, within the experimental uncertainty, given the literature value of kCH4/k13CH4 = 1.0039 ± 0.0002. In addition, the kinetic isotope effects were characterized using transition state theory with tunneling corrections. Good agreement between the experimental, quantum chemical, and available literature values was obtained. Based on the results we conclude that the OH reaction (the main sink of methane) at steady state can produce an atmospheric clumped isotope signal (Δ(13CH3D) = ln([CH4][13CH3D]/[13CH4][CH3D])) of 0.02 ± 0.02. This implies that the bulk tropospheric Δ(13CH3D) reflects the source signal with relatively small adjustment due to the sink signal (i.e., mainly OH oxidation).

  10. Wow! 3D Content Awakens the Classroom

    ERIC Educational Resources Information Center

    Gordon, Dan

    2010-01-01

    From her first encounter with stereoscopic 3D technology designed for classroom instruction, Megan Timme, principal at Hamilton Park Pacesetter Magnet School in Dallas, sensed it could be transformative. Last spring, when she began pilot-testing 3D content in her third-, fourth- and fifth-grade classrooms, Timme wasn't disappointed. Students…

  11. 3D, or Not to Be?

    ERIC Educational Resources Information Center

    Norbury, Keith

    2012-01-01

    It may be too soon for students to be showing up for class with popcorn and gummy bears, but technology similar to that behind the 3D blockbuster movie "Avatar" is slowly finding its way into college classrooms. 3D classroom projectors are taking students on fantastic voyages inside the human body, to the ruins of ancient Greece--even to faraway…

  12. 3D Printed Block Copolymer Nanostructures

    ERIC Educational Resources Information Center

    Scalfani, Vincent F.; Turner, C. Heath; Rupar, Paul A.; Jenkins, Alexander H.; Bara, Jason E.

    2015-01-01

    The emergence of 3D printing has dramatically advanced the availability of tangible molecular and extended solid models. Interestingly, there are few nanostructure models available both commercially and through other do-it-yourself approaches such as 3D printing. This is unfortunate given the importance of nanotechnology in science today. In this…

  13. Immersive 3D Geovisualization in Higher Education

    ERIC Educational Resources Information Center

    Philips, Andrea; Walz, Ariane; Bergner, Andreas; Graeff, Thomas; Heistermann, Maik; Kienzler, Sarah; Korup, Oliver; Lipp, Torsten; Schwanghart, Wolfgang; Zeilinger, Gerold

    2015-01-01

    In this study, we investigate how immersive 3D geovisualization can be used in higher education. Based on MacEachren and Kraak's geovisualization cube, we examine the usage of immersive 3D geovisualization and its usefulness in a research-based learning module on flood risk, called GEOSimulator. Results of a survey among participating students…

  14. 3D elastic control for mobile devices.

    PubMed

    Hachet, Martin; Pouderoux, Joachim; Guitton, Pascal

    2008-01-01

    To increase the input space of mobile devices, the authors developed a proof-of-concept 3D elastic controller that easily adapts to mobile devices. This embedded device improves the completion of high-level interaction tasks such as visualization of large documents and navigation in 3D environments. It also opens new directions for tomorrow's mobile applications.

  15. Static & Dynamic Response of 3D Solids

    1996-07-15

    NIKE3D is a large deformations 3D finite element code used to obtain the resulting displacements and stresses from multi-body static and dynamic structural thermo-mechanics problems with sliding interfaces. Many nonlinear and temperature dependent constitutive models are available.

  16. 3D Printing. What's the Harm?

    ERIC Educational Resources Information Center

    Love, Tyler S.; Roy, Ken

    2016-01-01

    Health concerns from 3D printing were first documented by Stephens, Azimi, Orch, and Ramos (2013), who found that commercially available 3D printers were producing hazardous levels of ultrafine particles (UFPs) and volatile organic compounds (VOCs) when plastic materials were melted through the extruder. UFPs are particles less than 100 nanometers…

  17. 3D Printing of Molecular Models

    ERIC Educational Resources Information Center

    Gardner, Adam; Olson, Arthur

    2016-01-01

    Physical molecular models have played a valuable role in our understanding of the invisible nano-scale world. We discuss 3D printing and its use in producing models of the molecules of life. Complex biomolecular models, produced from 3D printed parts, can demonstrate characteristics of molecular structure and function, such as viral self-assembly,…

  18. A 3D Geostatistical Mapping Tool

    SciTech Connect

    Weiss, W. W.; Stevenson, Graig; Patel, Ketan; Wang, Jun

    1999-02-09

    This software provides accurate 3D reservoir modeling tools and high quality 3D graphics for PC platforms enabling engineers and geologists to better comprehend reservoirs and consequently improve their decisions. The mapping algorithms are fractals, kriging, sequential guassian simulation, and three nearest neighbor methods.

  19. Pathways for Learning from 3D Technology

    ERIC Educational Resources Information Center

    Carrier, L. Mark; Rab, Saira S.; Rosen, Larry D.; Vasquez, Ludivina; Cheever, Nancy A.

    2012-01-01

    The purpose of this study was to find out if 3D stereoscopic presentation of information in a movie format changes a viewer's experience of the movie content. Four possible pathways from 3D presentation to memory and learning were considered: a direct connection based on cognitive neuroscience research; a connection through "immersion" in that 3D…

  20. Stereo 3-D Vision in Teaching Physics

    ERIC Educational Resources Information Center

    Zabunov, Svetoslav

    2012-01-01

    Stereo 3-D vision is a technology used to present images on a flat surface (screen, paper, etc.) and at the same time to create the notion of three-dimensional spatial perception of the viewed scene. A great number of physical processes are much better understood when viewed in stereo 3-D vision compared to standard flat 2-D presentation. The…

  1. Clinical applications of 3-D dosimeters

    NASA Astrophysics Data System (ADS)

    Wuu, Cheng-Shie

    2015-01-01

    Both 3-D gels and radiochromic plastic dosimeters, in conjunction with dose image readout systems (MRI or optical-CT), have been employed to measure 3-D dose distributions in many clinical applications. The 3-D dose maps obtained from these systems can provide a useful tool for clinical dose verification for complex treatment techniques such as IMRT, SRS/SBRT, brachytherapy, and proton beam therapy. These complex treatments present high dose gradient regions in the boundaries between the target and surrounding critical organs. Dose accuracy in these areas can be critical, and may affect treatment outcome. In this review, applications of 3-D gels and PRESAGE dosimeter are reviewed and evaluated in terms of their performance in providing information on clinical dose verification as well as commissioning of various treatment modalities. Future interests and clinical needs on studies of 3-D dosimetry are also discussed.

  2. Fabrication of 3D Silicon Sensors

    SciTech Connect

    Kok, A.; Hansen, T.E.; Hansen, T.A.; Lietaer, N.; Summanwar, A.; Kenney, C.; Hasi, J.; Da Via, C.; Parker, S.I.; /Hawaii U.

    2012-06-06

    Silicon sensors with a three-dimensional (3-D) architecture, in which the n and p electrodes penetrate through the entire substrate, have many advantages over planar silicon sensors including radiation hardness, fast time response, active edge and dual readout capabilities. The fabrication of 3D sensors is however rather complex. In recent years, there have been worldwide activities on 3D fabrication. SINTEF in collaboration with Stanford Nanofabrication Facility have successfully fabricated the original (single sided double column type) 3D detectors in two prototype runs and the third run is now on-going. This paper reports the status of this fabrication work and the resulted yield. The work of other groups such as the development of double sided 3D detectors is also briefly reported.

  3. BEAMS3D Neutral Beam Injection Model

    SciTech Connect

    Lazerson, Samuel

    2014-04-14

    With the advent of applied 3D fi elds in Tokamaks and modern high performance stellarators, a need has arisen to address non-axisymmetric effects on neutral beam heating and fueling. We report on the development of a fully 3D neutral beam injection (NBI) model, BEAMS3D, which addresses this need by coupling 3D equilibria to a guiding center code capable of modeling neutral and charged particle trajectories across the separatrix and into the plasma core. Ionization, neutralization, charge-exchange, viscous velocity reduction, and pitch angle scattering are modeled with the ADAS atomic physics database [1]. Benchmark calculations are presented to validate the collisionless particle orbits, neutral beam injection model, frictional drag, and pitch angle scattering effects. A calculation of neutral beam heating in the NCSX device is performed, highlighting the capability of the code to handle 3D magnetic fields.

  4. Inorganic electron transfer: sharpening a fuzzy border in mixed valency and extending mixed valency across supramolecular systems.

    PubMed

    Kubiak, Clifford P

    2013-05-20

    This article describes research from our laboratory on the chemistry and spectroscopic properties of inorganic mixed-valence complexes. After a brief review of the seminal work of Taube, Creutz, Day, Robin, Hush, and others in the 1960s and the confounding efforts to identify the borderline between class II and III mixed-valence systems in the 1990s and early 2000s, we describe our first experiments to observe and analyze the coalescence of ν(CO) band shapes in the 1D IR spectra of mixed-valence complexes of the type {[Ru3O(OAc)6(CO)(L)]2-BL}(-), where L = a pyridyl ligand and BL = pyrazine or 4,4'-bipyridine, to estimate rate constants of intramolecular electron transfer (ET). The strong involvement of the bridging ligands in mixed-valence complexes of this type was first identified in the appearance of totally symmetric vibrational modes of pyrazine bridging ligands in the IR because of strong vibronic coupling within a three-state metal cluster-bridge-metal cluster model. Application of the Brunschwig-Creutz-Sutin semiclassical three-state model of mixed valency accounts well for the appearance of two intervalence charge-transfer bands that are observed in the near-IR region of the electronic absorption spectra of these mixed-valence ions. The direct spectroscopic observation of "mixed-valence isomers", the two alternate charge distributions of a mixed-valence ion, are described. The equilibrium constants of mixed-valence isomers provide quantitative thermodynamic estimates of the electronic coupling, H(ab). The extent of delocalization in many of the mixed-valent bridged dimers of triruthenium clusters produces unusual behavior, especially rate constants for ET that are independent of normal solvent reorganization energies but do depend on solvent dynamical dipolar reorientation times. The strong dependence of rates on solvent dynamics is also found to produce a non-Arrhenius dependence of ET rate constants on temperature, faster rates in frozen solutions

  5. 3D Ultrafast Ultrasound Imaging In Vivo

    PubMed Central

    Provost, Jean; Papadacci, Clement; Arango, Juan Esteban; Imbault, Marion; Gennisson, Jean-Luc; Tanter, Mickael; Pernot, Mathieu

    2014-01-01

    Very high frame rate ultrasound imaging has recently allowed for the extension of the applications of echography to new fields of study such as the functional imaging of the brain, cardiac electrophysiology, and the quantitative real-time imaging of the intrinsic mechanical properties of tumors, to name a few, non-invasively and in real time. In this study, we present the first implementation of Ultrafast Ultrasound Imaging in three dimensions based on the use of either diverging or plane waves emanating from a sparse virtual array located behind the probe. It achieves high contrast and resolution while maintaining imaging rates of thousands of volumes per second. A customized portable ultrasound system was developed to sample 1024 independent channels and to drive a 32×32 matrix-array probe. Its capability to track in 3D transient phenomena occurring in the millisecond range within a single ultrafast acquisition was demonstrated for 3-D Shear-Wave Imaging, 3-D Ultrafast Doppler Imaging and finally 3D Ultrafast combined Tissue and Flow Doppler. The propagation of shear waves was tracked in a phantom and used to characterize its stiffness. 3-D Ultrafast Doppler was used to obtain 3-D maps of Pulsed Doppler, Color Doppler, and Power Doppler quantities in a single acquisition and revealed, for the first time, the complex 3-D flow patterns occurring in the ventricles of the human heart during an entire cardiac cycle, and the 3-D in vivo interaction of blood flow and wall motion during the pulse wave in the carotid at the bifurcation. This study demonstrates the potential of 3-D Ultrafast Ultrasound Imaging for the 3-D real-time mapping of stiffness, tissue motion, and flow in humans in vivo and promises new clinical applications of ultrasound with reduced intra- and inter-observer variability. PMID:25207828

  6. The psychology of the 3D experience

    NASA Astrophysics Data System (ADS)

    Janicke, Sophie H.; Ellis, Andrew

    2013-03-01

    With 3D televisions expected to reach 50% home saturation as early as 2016, understanding the psychological mechanisms underlying the user response to 3D technology is critical for content providers, educators and academics. Unfortunately, research examining the effects of 3D technology has not kept pace with the technology's rapid adoption, resulting in large-scale use of a technology about which very little is actually known. Recognizing this need for new research, we conducted a series of studies measuring and comparing many of the variables and processes underlying both 2D and 3D media experiences. In our first study, we found narratives within primetime dramas had the power to shift viewer attitudes in both 2D and 3D settings. However, we found no difference in persuasive power between 2D and 3D content. We contend this lack of effect was the result of poor conversion quality and the unique demands of 3D production. In our second study, we found 3D technology significantly increased enjoyment when viewing sports content, yet offered no added enjoyment when viewing a movie trailer. The enhanced enjoyment of the sports content was shown to be the result of heightened emotional arousal and attention in the 3D condition. We believe the lack of effect found for the movie trailer may be genre-related. In our final study, we found 3D technology significantly enhanced enjoyment of two video games from different genres. The added enjoyment was found to be the result of an increased sense of presence.

  7. Low-cost 3D rangefinder system

    NASA Astrophysics Data System (ADS)

    Chen, Bor-Tow; Lou, Wen-Shiou; Chen, Chia-Chen; Lin, Hsien-Chang

    1998-06-01

    Nowadays, 3D data are popularly performed in computer, and 3D browsers manipulate 3D model in the virtual world. Yet, till now, 3D digitizer is still a high-cost product and not a familiar equipment. In order to meet the requirement of 3D fancy world, in this paper, the concept of a low-cost 3D digitizer system is proposed to catch 3D range data from objects. The specified optical design of the 3D extraction is effective to depress the size, and the processing software of the system is compatible with PC to promote its portable capability. Both features contribute a low-cost system in PC environment in contrast to a large system bundled in an expensive workstation platform. In the structure of 3D extraction, laser beam and CCD camera are adopted to construct a 3D sensor. Instead of 2 CCD cameras for capturing laser lines twice before, a 2-in-1 system is proposed to merge 2 images in one CCD which still retains the information of two fields of views to inhibit occlusion problems. Besides, optical paths of two camera views are reflected by mirror in order that the volume of the system can be minified with one rotary axis only. It makes a portable system be more possible to work. Combined with the processing software executable in PC windows system, the proposed system not only saves hardware cost but also processing time of software. The system performance achieves 0.05 mm accuracy. It shows that a low- cost system is more possible to be high-performance.

  8. 3D Visualization Development of SIUE Campus

    NASA Astrophysics Data System (ADS)

    Nellutla, Shravya

    Geographic Information Systems (GIS) has progressed from the traditional map-making to the modern technology where the information can be created, edited, managed and analyzed. Like any other models, maps are simplified representations of real world. Hence visualization plays an essential role in the applications of GIS. The use of sophisticated visualization tools and methods, especially three dimensional (3D) modeling, has been rising considerably due to the advancement of technology. There are currently many off-the-shelf technologies available in the market to build 3D GIS models. One of the objectives of this research was to examine the available ArcGIS and its extensions for 3D modeling and visualization and use them to depict a real world scenario. Furthermore, with the advent of the web, a platform for accessing and sharing spatial information on the Internet, it is possible to generate interactive online maps. Integrating Internet capacity with GIS functionality redefines the process of sharing and processing the spatial information. Enabling a 3D map online requires off-the-shelf GIS software, 3D model builders, web server, web applications and client server technologies. Such environments are either complicated or expensive because of the amount of hardware and software involved. Therefore, the second objective of this research was to investigate and develop simpler yet cost-effective 3D modeling approach that uses available ArcGIS suite products and the free 3D computer graphics software for designing 3D world scenes. Both ArcGIS Explorer and ArcGIS Online will be used to demonstrate the way of sharing and distributing 3D geographic information on the Internet. A case study of the development of 3D campus for the Southern Illinois University Edwardsville is demonstrated.

  9. Ferromagnetic interactions between transition-metal impurities in topological and 3D Dirac semimetals

    NASA Astrophysics Data System (ADS)

    Dietl, Tomasz

    The magnitude of ferromagnetic coupling driven by inter-band (Bloembergen-Rowland - BR) and intra-band (Ruderman-Kittel-Kasuya-Yoshida - RKKY) spin polarization is evaluated within kp theory for topological semimetals Hg1-xMnxTe and Hg1-xMnxSe as well as for 3D Dirac semimetal (Cd1-xMnx)3As2. In these systems Mn2+ ions do not introduce any carriers. Since, however, both conduction and valence bands are built from anion p-type wave functions, hybridization of Mn d levels with neighboring anion p states leads to spin-dependent p - d coupling of both electrons and holes to localized Mn spins, resulting in sizable inter-band spin polarization and, thus in large BR interactions. We demonstrate that this ferromagnetic coupling, together with antiferromagnetic superexchange, elucidate a specific dependence of spin-glass freezing temperature on x, determined experimentally for these systems. Furthermore, by employing a multi-orbital tight-binding method, we find that superexchange becomes ferromagnetic when Mn is replaced by Cr or V. Since Cr should act as an isoelectronic impurity in HgTe, this opens a road for realization of ferromagnetic topological insulators based on (Hg,Cr)Te.

  10. 3D Reconstruction of Human Motion from Monocular Image Sequences.

    PubMed

    Wandt, Bastian; Ackermann, Hanno; Rosenhahn, Bodo

    2016-08-01

    This article tackles the problem of estimating non-rigid human 3D shape and motion from image sequences taken by uncalibrated cameras. Similar to other state-of-the-art solutions we factorize 2D observations in camera parameters, base poses and mixing coefficients. Existing methods require sufficient camera motion during the sequence to achieve a correct 3D reconstruction. To obtain convincing 3D reconstructions from arbitrary camera motion, our method is based on a-priorly trained base poses. We show that strong periodic assumptions on the coefficients can be used to define an efficient and accurate algorithm for estimating periodic motion such as walking patterns. For the extension to non-periodic motion we propose a novel regularization term based on temporal bone length constancy. In contrast to other works, the proposed method does not use a predefined skeleton or anthropometric constraints and can handle arbitrary camera motion. We achieve convincing 3D reconstructions, even under the influence of noise and occlusions. Multiple experiments based on a 3D error metric demonstrate the stability of the proposed method. Compared to other state-of-the-art methods our algorithm shows a significant improvement. PMID:27093439

  11. 3D Reconstruction of Human Motion from Monocular Image Sequences.

    PubMed

    Wandt, Bastian; Ackermann, Hanno; Rosenhahn, Bodo

    2016-08-01

    This article tackles the problem of estimating non-rigid human 3D shape and motion from image sequences taken by uncalibrated cameras. Similar to other state-of-the-art solutions we factorize 2D observations in camera parameters, base poses and mixing coefficients. Existing methods require sufficient camera motion during the sequence to achieve a correct 3D reconstruction. To obtain convincing 3D reconstructions from arbitrary camera motion, our method is based on a-priorly trained base poses. We show that strong periodic assumptions on the coefficients can be used to define an efficient and accurate algorithm for estimating periodic motion such as walking patterns. For the extension to non-periodic motion we propose a novel regularization term based on temporal bone length constancy. In contrast to other works, the proposed method does not use a predefined skeleton or anthropometric constraints and can handle arbitrary camera motion. We achieve convincing 3D reconstructions, even under the influence of noise and occlusions. Multiple experiments based on a 3D error metric demonstrate the stability of the proposed method. Compared to other state-of-the-art methods our algorithm shows a significant improvement.

  12. Localized Multi-Reference Approach for Mixed-Valence Systems

    NASA Astrophysics Data System (ADS)

    Helal, W.; Evangelisti, S.; Leininger, T.; Maynau, D.

    2008-09-01

    The electronic structure and some important intra-molecular charge transfer parameters were investigated at CAS-SCF, MRCI, CAS+S and multi-reference localization levels of theory for purely organic mixed-valence molecules. In particular, a spiro cation has been taken as a model system. The potential energy surfaces of the ground and the lower three excited electronic states have been computed within a two-state model, at CAS-SCF using TZP basis for the spiro cation, and an adiabatic double-well potential has been obtained for the ground electronic state. Our analysis of the geometry through the reaction coordinate indicate that the spiro cation is a valence trapped bistable system. The effect of non-dynamical correlation, using a localized orbital approach, was found to be crucial for a quantitative description of the electronic structure and some important electron transfer parameters of these organic mixed-valence systems.

  13. Attosecond time delay in the photoionization of Mn in the region of the 3 p →3 d giant resonance

    NASA Astrophysics Data System (ADS)

    Dolmatov, V. K.; Kheifets, A. S.; Deshmukh, P. C.; Manson, S. T.

    2015-05-01

    Initial insight into time delay in Mn photoionization in the region of the 3 p →,3 d giant autoionization resonance is gained in the framework of the "spin-polarized" random-phase approximation with exchange. The dramatic effect of the giant autoionization resonance on the time delay of photoemission from the 3 d and 4 s valence subshells of the Mn atom is unraveled. Strong sensitivity of the time delay of the 4 s photoemission to the final-state term of the ion remainder [Mn+(4 s1,5S ) vs Mn+(4 s1,7S ) ] is discovered. It is shown that photoionization time delay in the autoionizing resonance region is explicitly associated with the resonance lifetime, which can thus be directly measured in attosecond time-delay experiments. Similar features are expected to emerge in photoionization time delays of other transition-metal and rare-earth atoms with half-filled subshells that possess giant autoionization resonances as well.

  14. 3D facial expression modeling for recognition

    NASA Astrophysics Data System (ADS)

    Lu, Xiaoguang; Jain, Anil K.; Dass, Sarat C.

    2005-03-01

    Current two-dimensional image based face recognition systems encounter difficulties with large variations in facial appearance due to the pose, illumination and expression changes. Utilizing 3D information of human faces is promising for handling the pose and lighting variations. While the 3D shape of a face does not change due to head pose (rigid) and lighting changes, it is not invariant to the non-rigid facial movement and evolution, such as expressions and aging effect. We propose a facial surface matching framework to match multiview facial scans to a 3D face model, where the (non-rigid) expression deformation is explicitly modeled for each subject, resulting in a person-specific deformation model. The thin plate spline (TPS) is applied to model the deformation based on the facial landmarks. The deformation is applied to the 3D neutral expression face model to synthesize the corresponding expression. Both the neutral and the synthesized 3D surface models are used to match a test scan. The surface registration and matching between a test scan and a 3D model are achieved by a modified Iterative Closest Point (ICP) algorithm. Preliminary experimental results demonstrate that the proposed expression modeling and recognition-by-synthesis schemes improve the 3D matching accuracy.

  15. Digital relief generation from 3D models

    NASA Astrophysics Data System (ADS)

    Wang, Meili; Sun, Yu; Zhang, Hongming; Qian, Kun; Chang, Jian; He, Dongjian

    2016-09-01

    It is difficult to extend image-based relief generation to high-relief generation, as the images contain insufficient height information. To generate reliefs from three-dimensional (3D) models, it is necessary to extract the height fields from the model, but this can only generate bas-reliefs. To overcome this problem, an efficient method is proposed to generate bas-reliefs and high-reliefs directly from 3D meshes. To produce relief features that are visually appropriate, the 3D meshes are first scaled. 3D unsharp masking is used to enhance the visual features in the 3D mesh, and average smoothing and Laplacian smoothing are implemented to achieve better smoothing results. A nonlinear variable scaling scheme is then employed to generate the final bas-reliefs and high-reliefs. Using the proposed method, relief models can be generated from arbitrary viewing positions with different gestures and combinations of multiple 3D models. The generated relief models can be printed by 3D printers. The proposed method provides a means of generating both high-reliefs and bas-reliefs in an efficient and effective way under the appropriate scaling factors.

  16. Perception of detail in 3D images

    NASA Astrophysics Data System (ADS)

    Heynderickx, Ingrid; Kaptein, Ronald

    2009-01-01

    A lot of current 3D displays suffer from the fact that their spatial resolution is lower compared to their 2D counterparts. One reason for this is that the multiple views needed to generate 3D are often spatially multiplexed. Besides this, imperfect separation of the left- and right-eye view leads to blurring or ghosting, and therefore to a decrease in perceived sharpness. However, people watching stereoscopic videos have reported that the 3D scene contained more details, compared to the 2D scene with identical spatial resolution. This is an interesting notion, that has never been tested in a systematic and quantitative way. To investigate this effect, we had people compare the amount of detail ("detailedness") in pairs of 2D and 3D images. A blur filter was applied to one of the two images, and the blur level was varied using an adaptive staircase procedure. In this way, the blur threshold for which the 2D and 3D image contained perceptually the same amount of detail could be found. Our results show that the 3D image needed to be blurred more than the 2D image. This confirms the earlier qualitative findings that 3D images contain perceptually more details than 2D images with the same spatial resolution.

  17. 3D bioprinting of tissues and organs.

    PubMed

    Murphy, Sean V; Atala, Anthony

    2014-08-01

    Additive manufacturing, otherwise known as three-dimensional (3D) printing, is driving major innovations in many areas, such as engineering, manufacturing, art, education and medicine. Recent advances have enabled 3D printing of biocompatible materials, cells and supporting components into complex 3D functional living tissues. 3D bioprinting is being applied to regenerative medicine to address the need for tissues and organs suitable for transplantation. Compared with non-biological printing, 3D bioprinting involves additional complexities, such as the choice of materials, cell types, growth and differentiation factors, and technical challenges related to the sensitivities of living cells and the construction of tissues. Addressing these complexities requires the integration of technologies from the fields of engineering, biomaterials science, cell biology, physics and medicine. 3D bioprinting has already been used for the generation and transplantation of several tissues, including multilayered skin, bone, vascular grafts, tracheal splints, heart tissue and cartilaginous structures. Other applications include developing high-throughput 3D-bioprinted tissue models for research, drug discovery and toxicology. PMID:25093879

  18. Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy.

    PubMed

    Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Kishimoto, Naoki; Ohno, Koichi

    2010-02-28

    Valence ionized states of iron pentacarbonyl Fe(CO)(5) and eta(5)-cyclopentadienyl cobalt dicarbonyl Co(eta(5)-C(5)H(5))(CO)(2) have been studied by ultraviolet photoelectron spectroscopy, two-dimensional Penning ionization electron spectroscopy (2D-PIES), and symmetry-adapted cluster-configuration interaction calculations. Theory provided reliable assignments for the complex ionization spectra of these molecules, which have metal-carbonyl bonds. Theoretical ionization energies agreed well with experimental observations and the calculated wave functions could explain the relative intensities of PIES spectra. The collision-energy dependence of partial ionization cross sections (CEDPICS) was obtained by 2D-PIES. To interpret these CEDPICS, the interaction potentials between the molecules and a Li atom were examined in several coordinates by calculations. The relation between the slope of the CEDPICS and the electronic structure of the ionized states, such as molecular symmetry and the spatial distribution of ionizing orbitals, was analyzed. In Fe(CO)(5), an attractive interaction was obtained for the equatorial CO, while the interaction for the axial CO direction was repulsive. For Co(eta(5)-C(5)H(5))(CO)(2), the interaction potential in the direction of both Co-C-O and Co-Cp ring was attractive. These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS.

  19. Extra Dimensions: 3D in PDF Documentation

    NASA Astrophysics Data System (ADS)

    Graf, Norman A.

    2012-12-01

    Experimental science is replete with multi-dimensional information which is often poorly represented by the two dimensions of presentation slides and print media. Past efforts to disseminate such information to a wider audience have failed for a number of reasons, including a lack of standards which are easy to implement and have broad support. Adobe's Portable Document Format (PDF) has in recent years become the de facto standard for secure, dependable electronic information exchange. It has done so by creating an open format, providing support for multiple platforms and being reliable and extensible. By providing support for the ECMA standard Universal 3D (U3D) and the ISO PRC file format in its free Adobe Reader software, Adobe has made it easy to distribute and interact with 3D content. Until recently, Adobe's Acrobat software was also capable of incorporating 3D content into PDF files from a variety of 3D file formats, including proprietary CAD formats. However, this functionality is no longer available in Acrobat X, having been spun off to a separate company. Incorporating 3D content now requires the additional purchase of a separate plug-in. In this talk we present alternatives based on open source libraries which allow the programmatic creation of 3D content in PDF format. While not providing the same level of access to CAD files as the commercial software, it does provide physicists with an alternative path to incorporate 3D content into PDF files from such disparate applications as detector geometries from Geant4, 3D data sets, mathematical surfaces or tesselated volumes.

  20. JAS3D v. 2.4

    2009-06-29

    JAS3D is a three-dimensional finite element program originally designed to solve Lagrangian quasistatic non-linear mechanics problems, and subsequently extended to include both implicit and explicit dynamics. A set of continuum equations describes the nonlinear mechanics involving large rotation and strain. Innovative multilevel nonlinear iterative methods are used to solve the equations. A wide variety of material constitutive models are available, and contact interface logic is implemented. Two Lagrangian uniform-strain elements are available: an eighth-node hexahedronmore » for solids and a four-node quadrilateral for shells. Both use hourglass stiffness to control zero-energy modes. In addition, a version of the hexahedron is available with uniform pressure and a deviatoric response scalable from the mean response of the original element up to a fully-integrated response. Bodies under analysis may be loaded by surface pressures and concentrated forces, specified displacements, or body forces from gravity, steady-state transport, or thermal expansion.« less

  1. FUN3D Manual: 12.7

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Carlson, Jan-Renee; Derlaga, Joseph M.; Gnoffo, Peter A.; Hammond, Dana P.; Jones, William T.; Kleb, Bil; Lee-Rausch, Elizabeth M.; Nielsen, Eric J.; Park, Michael A.; Rumsey, Christopher L.; Thomas, James L.; Wood, William A.

    2015-01-01

    This manual describes the installation and execution of FUN3D version 12.7, including optional dependent packages. FUN3D is a suite of computational fluid dynamics simulation and design tools that uses mixed-element unstructured grids in a large number of formats, including structured multiblock and overset grid systems. A discretely-exact adjoint solver enables efficient gradient-based design and grid adaptation to reduce estimated discretization error. FUN3D is available with and without a reacting, real-gas capability. This generic gas option is available only for those persons that qualify for its beta release status.

  2. FUN3D Manual: 13.0

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Carlson, Jan-Renee; Derlaga, Joseph M.; Gnoffo, Peter A.; Hammond, Dana P.; Jones, William T.; Kleb, Bill; Lee-Rausch, Elizabeth M.; Nielsen, Eric J.; Park, Michael A.; Rumsey, Christopher L.; Thomas, James L.; Wood, William A.

    2016-01-01

    This manual describes the installation and execution of FUN3D version 13.0, including optional dependent packages. FUN3D is a suite of computational fluid dynamics simulation and design tools that uses mixed-element unstructured grids in a large number of formats, including structured multiblock and overset grid systems. A discretely-exact adjoint solver enables efficient gradient-based design and grid adaptation to reduce estimated discretization error. FUN3D is available with and without a reacting, real-gas capability. This generic gas option is available only for those persons that qualify for its beta release status.

  3. FUN3D Manual: 12.6

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Derlaga, Joseph M.; Gnoffo, Peter A.; Hammond, Dana P.; Jones, William T.; Kleb, William L.; Lee-Rausch, Elizabeth M.; Nielsen, Eric J.; Park, Michael A.; Rumsey, Christopher L.; Thomas, James L.; Wood, William A.

    2015-01-01

    This manual describes the installation and execution of FUN3D version 12.6, including optional dependent packages. FUN3D is a suite of computational fluid dynamics simulation and design tools that uses mixed-element unstructured grids in a large number of formats, including structured multiblock and overset grid systems. A discretely-exact adjoint solver enables efficient gradient-based design and grid adaptation to reduce estimated discretization error. FUN3D is available with and without a reacting, real-gas capability. This generic gas option is available only for those persons that qualify for its beta release status.

  4. FUN3D Manual: 12.5

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Derlaga, Joseph M.; Gnoffo, Peter A.; Hammond, Dana P.; Jones, William T.; Kleb, William L.; Lee-Rausch, Elizabeth M.; Nielsen, Eric J.; Park, Michael A.; Rumsey, Christopher L.; Thomas, James L.; Wood, William A.

    2014-01-01

    This manual describes the installation and execution of FUN3D version 12.5, including optional dependent packages. FUN3D is a suite of computational uid dynamics simulation and design tools that uses mixed-element unstructured grids in a large number of formats, including structured multiblock and overset grid systems. A discretely-exact adjoint solver enables ecient gradient-based design and grid adaptation to reduce estimated discretization error. FUN3D is available with and without a reacting, real-gas capability. This generic gas option is available only for those persons that qualify for its beta release status.

  5. FUN3D Manual: 12.9

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Carlson, Jan-Renee; Derlaga, Joseph M.; Gnoffo, Peter A.; Hammond, Dana P.; Jones, William T.; Kleb, Bil; Lee-Rausch, Elizabeth M.; Nielsen, Eric J.; Park, Michael A.; Rumsey, Christopher L.; Thomas, James L.; Wood, William A.

    2016-01-01

    This manual describes the installation and execution of FUN3D version 12.9, including optional dependent packages. FUN3D is a suite of computational fluid dynamics simulation and design tools that uses mixed-element unstructured grids in a large number of formats, including structured multiblock and overset grid systems. A discretely-exact adjoint solver enables efficient gradient-based design and grid adaptation to reduce estimated discretization error. FUN3D is available with and without a reacting, real-gas capability. This generic gas option is available only for those persons that qualify for its beta release status.

  6. FUN3D Manual: 12.8

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Carlson, Jan-Renee; Derlaga, Joseph M.; Gnoffo, Peter A.; Hammond, Dana P.; Jones, William T.; Kleb, Bil; Lee-Rausch, Elizabeth M.; Nielsen, Eric J.; Park, Michael A.; Rumsey, Christopher L.; Thomas, James L.; Wood, William A.

    2015-01-01

    This manual describes the installation and execution of FUN3D version 12.8, including optional dependent packages. FUN3D is a suite of computational fluid dynamics simulation and design tools that uses mixed-element unstructured grids in a large number of formats, including structured multiblock and overset grid systems. A discretely-exact adjoint solver enables efficient gradient-based design and grid adaptation to reduce estimated discretization error. FUN3D is available with and without a reacting, real-gas capability. This generic gas option is available only for those persons that qualify for its beta release status.

  7. FUN3D Manual: 12.4

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Derlaga, Joseph M.; Gnoffo, Peter A.; Hammond, Dana P.; Jones, William T.; Kleb, Bil; Lee-Rausch, Elizabeth M.; Nielsen, Eric J.; Park, Michael A.; Rumsey, Christopher L.; Thomas, James L.; Wood, William A.

    2014-01-01

    This manual describes the installation and execution of FUN3D version 12.4, including optional dependent packages. FUN3D is a suite of computational fluid dynamics simulation and design tools that uses mixedelement unstructured grids in a large number of formats, including structured multiblock and overset grid systems. A discretely-exact adjoint solver enables efficient gradient-based design and grid adaptation to reduce estimated discretization error. FUN3D is available with and without a reacting, real-gas capability. This generic gas option is available only for those persons that qualify for its beta release status.

  8. VALIDATION OF IMPROVED 3D ATR MODEL

    SciTech Connect

    Soon Sam Kim; Bruce G. Schnitzler

    2005-11-01

    A full-core Monte Carlo based 3D model of the Advanced Test Reactor (ATR) was previously developed. [1] An improved 3D model has been developed by the International Criticality Safety Benchmark Evaluation Project (ICSBEP) to eliminate homogeneity of fuel plates of the old model, incorporate core changes into the new model, and to validate against a newer, more complicated core configuration. This new 3D model adds capability for fuel loading design and azimuthal power peaking studies of the ATR fuel elements.

  9. Explicit 3-D Hydrodynamic FEM Program

    2000-11-07

    DYNA3D is a nonlinear explicit finite element code for analyzing 3-D structures and solid continuum. The code is vectorized and available on several computer platforms. The element library includes continuum, shell, beam, truss and spring/damper elements to allow maximum flexibility in modeling physical problems. Many materials are available to represent a wide range of material behavior, including elasticity, plasticity, composites, thermal effects and rate dependence. In addition, DYNA3D has a sophisticated contact interface capability, includingmore » frictional sliding, single surface contact and automatic contact generation.« less

  10. How We 3D-Print Aerogel

    SciTech Connect

    2015-04-23

    A new type of graphene aerogel will make for better energy storage, sensors, nanoelectronics, catalysis and separations. Lawrence Livermore National Laboratory researchers have made graphene aerogel microlattices with an engineered architecture via a 3D printing technique known as direct ink writing. The research appears in the April 22 edition of the journal, Nature Communications. The 3D printed graphene aerogels have high surface area, excellent electrical conductivity, are lightweight, have mechanical stiffness and exhibit supercompressibility (up to 90 percent compressive strain). In addition, the 3D printed graphene aerogel microlattices show an order of magnitude improvement over bulk graphene materials and much better mass transport.

  11. FIT3D: Fitting optical spectra

    NASA Astrophysics Data System (ADS)

    Sánchez, S. F.; Pérez, E.; Sánchez-Blázquez, P.; González, J. J.; Rosales-Ortega, F. F.; Cano-Díaz, M.; López-Cobá, C.; Marino, R. A.; Gil de Paz, A.; Mollá, M.; López-Sánchez, A. R.; Ascasibar, Y.; Barrera-Ballesteros, J.

    2016-09-01

    FIT3D fits optical spectra to deblend the underlying stellar population and the ionized gas, and extract physical information from each component. FIT3D is focused on the analysis of Integral Field Spectroscopy data, but is not restricted to it, and is the basis of Pipe3D, a pipeline used in the analysis of datasets like CALIFA, MaNGA, and SAMI. It can run iteratively or in an automatic way to derive the parameters of a large set of spectra.

  12. 3D packaging for integrated circuit systems

    SciTech Connect

    Chu, D.; Palmer, D.W.

    1996-11-01

    A goal was set for high density, high performance microelectronics pursued through a dense 3D packing of integrated circuits. A {open_quotes}tool set{close_quotes} of assembly processes have been developed that enable 3D system designs: 3D thermal analysis, silicon electrical through vias, IC thinning, mounting wells in silicon, adhesives for silicon stacking, pretesting of IC chips before commitment to stacks, and bond pad bumping. Validation of these process developments occurred through both Sandia prototypes and subsequent commercial examples.

  13. Investigations in massive 3D gravity

    SciTech Connect

    Accioly, Antonio; Helayeel-Neto, Jose; Morais, Jefferson; Turcati, Rodrigo; Scatena, Eslley

    2011-05-15

    Some interesting gravitational properties of the Bergshoeff-Hohm-Townsend model (massive 3D gravity), such as the presence of a short-range gravitational force in the nonrelativistic limit and the existence of an impact-parameter-dependent gravitational deflection angle, are studied. Interestingly enough, these phenomena have no counterpart in the usual Einstein 3D gravity. In order to better understand the two aforementioned gravitational properties, they are also analyzed in the framework of 3D higher-derivative gravity with the Einstein-Hilbert term with the 'wrong sign'.

  14. An Improved Version of TOPAZ 3D

    SciTech Connect

    Krasnykh, Anatoly

    2003-07-29

    An improved version of the TOPAZ 3D gun code is presented as a powerful tool for beam optics simulation. In contrast to the previous version of TOPAZ 3D, the geometry of the device under test is introduced into TOPAZ 3D directly from a CAD program, such as Solid Edge or AutoCAD. In order to have this new feature, an interface was developed, using the GiD software package as a meshing code. The article describes this method with two models to illustrate the results.

  15. Increased Speed: 3D Silicon Sensors. Fast Current Amplifiers

    SciTech Connect

    Parker, Sherwood; Kok, Angela; Kenney, Christopher; Jarron, Pierre; Hasi, Jasmine; Despeisse, Matthieu; Da Via, Cinzia; Anelli, Giovanni; /CERN

    2012-05-07

    The authors describe techniques to make fast, sub-nanosecond time resolution solid-state detector systems using sensors with 3D electrodes, current amplifiers, constant-fraction comparators or fast wave-form recorders, and some of the next steps to reach still faster results.

  16. Evolution of chemical bonding and electron density rearrangements during D(3h) → D(3d) reaction in monolayered TiS2: a QTAIM and ELF study.

    PubMed

    Ryzhikov, Maxim R; Slepkov, Vladimir A; Kozlova, Svetlana G; Gabuda, Svyatoslav P

    2014-08-15

    Monolayered titanium disulfide TiS2, a prospective nanoelectronic material, was previously shown to be subject to an exothermic solid-state D3h -D3d reaction that proceeds via a newly discovered transition state. Here, we study the reaction in detail using topological methods of quantum chemistry (quantum theory of atoms in molecules and electron localization function analysis) and show how electron density and chemical bonding between the atoms change in the course of the reaction. The reaction is shown to undergo a series of topological catastrophes, associated with elementary chemical events such as break and formation of bonds (including the unexpected formation of S-S bonding between sulfur layers), and rearrangement of electron density of outer valence and core shells.

  17. JAR3D Webserver: Scoring and aligning RNA loop sequences to known 3D motifs

    PubMed Central

    Roll, James; Zirbel, Craig L.; Sweeney, Blake; Petrov, Anton I.; Leontis, Neocles

    2016-01-01

    Many non-coding RNAs have been identified and may function by forming 2D and 3D structures. RNA hairpin and internal loops are often represented as unstructured on secondary structure diagrams, but RNA 3D structures show that most such loops are structured by non-Watson–Crick basepairs and base stacking. Moreover, different RNA sequences can form the same RNA 3D motif. JAR3D finds possible 3D geometries for hairpin and internal loops by matching loop sequences to motif groups from the RNA 3D Motif Atlas, by exact sequence match when possible, and by probabilistic scoring and edit distance for novel sequences. The scoring gauges the ability of the sequences to form the same pattern of interactions observed in 3D structures of the motif. The JAR3D webserver at http://rna.bgsu.edu/jar3d/ takes one or many sequences of a single loop as input, or else one or many sequences of longer RNAs with multiple loops. Each sequence is scored against all current motif groups. The output shows the ten best-matching motif groups. Users can align input sequences to each of the motif groups found by JAR3D. JAR3D will be updated with every release of the RNA 3D Motif Atlas, and so its performance is expected to improve over time. PMID:27235417

  18. XML3D and Xflow: combining declarative 3D for the Web with generic data flows.

    PubMed

    Klein, Felix; Sons, Kristian; Rubinstein, Dmitri; Slusallek, Philipp

    2013-01-01

    Researchers have combined XML3D, which provides declarative, interactive 3D scene descriptions based on HTML5, with Xflow, a language for declarative, high-performance data processing. The result lets Web developers combine a 3D scene graph with data flows for dynamic meshes, animations, image processing, and postprocessing. PMID:24808080

  19. Do-It-Yourself: 3D Models of Hydrogenic Orbitals through 3D Printing

    ERIC Educational Resources Information Center

    Griffith, Kaitlyn M.; de Cataldo, Riccardo; Fogarty, Keir H.

    2016-01-01

    Introductory chemistry students often have difficulty visualizing the 3-dimensional shapes of the hydrogenic electron orbitals without the aid of physical 3D models. Unfortunately, commercially available models can be quite expensive. 3D printing offers a solution for producing models of hydrogenic orbitals. 3D printing technology is widely…

  20. (I,0) Mixed-valence state of a diiron complex with pertinence to the [FeFe]-hydrogenase active site: an IR, EPR, and computational study.

    PubMed

    Singh, Pradyumna S; Rudbeck, Hans Christian; Huang, Ping; Ezzaher, Salah; Eriksson, Lars; Stein, Matthias; Ott, Sascha; Lomoth, Reiner

    2009-12-01

    Biphenyl-2,2'-dithiolate (bpdt) bridged Fe(2)(bpdt)(CO)(6) (1) undergoes two sequential electrochemically quasi-reversible reductions. The one-electron reduction product 1(-) is unusually stable against irreversible structural changes and could be characterized by IR and EPR spectroscopy supported by computational methods. Reduction to the (I,0) state does not trigger bridging coordination of CO but partial deligation of the dithiolate in 1(-) that ultimately forms a diamagnetic dimerization product.