WorldWideScience

Sample records for polar clustering structure

  1. Attractant Binding Induces Distinct Structural Changes to the Polar and Lateral Signaling Clusters in Bacillus subtilis Chemotaxis*

    Science.gov (United States)

    Wu, Kang; Walukiewicz, Hanna E.; Glekas, George D.; Ordal, George W.; Rao, Christopher V.

    2011-01-01

    Bacteria employ a modified two-component system for chemotaxis, where the receptors form ternary complexes with CheA histidine kinases and CheW adaptor proteins. These complexes are arranged in semi-ordered arrays clustered predominantly at the cell poles. The prevailing models assume that these arrays are static and reorganize only locally in response to attractant binding. Recent studies have shown, however, that these structures may in fact be much more fluid. We investigated the localization of the chemotaxis signaling arrays in Bacillus subtilis using immunofluorescence and live cell fluorescence microscopy. We found that the receptors were localized in clusters at the poles in most cells. However, when the cells were exposed to attractant, the number exhibiting polar clusters was reduced roughly 2-fold, whereas the number exhibiting lateral clusters distinct from the poles increased significantly. These changes in receptor clustering were reversible as polar localization was reestablished in adapted cells. We also investigated the dynamic localization of CheV, a hybrid protein consisting of an N-terminal CheW-like adaptor domain and a C-terminal response regulator domain that is known to be phosphorylated by CheA, using immunofluorescence. Interestingly, we found that CheV was localized predominantly at lateral clusters in unstimulated cells. However, upon exposure to attractant, CheV was found to be predominantly localized to the cell poles. Moreover, changes in CheV localization are phosphorylation-dependent. Collectively, these results suggest that the chemotaxis signaling arrays in B. subtilis are dynamic structures and that feedback loops involving phosphorylation may regulate the positioning of individual proteins. PMID:21098025

  2. Attractant binding induces distinct structural changes to the polar and lateral signaling clusters in Bacillus subtilis chemotaxis.

    Science.gov (United States)

    Wu, Kang; Walukiewicz, Hanna E; Glekas, George D; Ordal, George W; Rao, Christopher V

    2011-01-28

    Bacteria employ a modified two-component system for chemotaxis, where the receptors form ternary complexes with CheA histidine kinases and CheW adaptor proteins. These complexes are arranged in semi-ordered arrays clustered predominantly at the cell poles. The prevailing models assume that these arrays are static and reorganize only locally in response to attractant binding. Recent studies have shown, however, that these structures may in fact be much more fluid. We investigated the localization of the chemotaxis signaling arrays in Bacillus subtilis using immunofluorescence and live cell fluorescence microscopy. We found that the receptors were localized in clusters at the poles in most cells. However, when the cells were exposed to attractant, the number exhibiting polar clusters was reduced roughly 2-fold, whereas the number exhibiting lateral clusters distinct from the poles increased significantly. These changes in receptor clustering were reversible as polar localization was reestablished in adapted cells. We also investigated the dynamic localization of CheV, a hybrid protein consisting of an N-terminal CheW-like adaptor domain and a C-terminal response regulator domain that is known to be phosphorylated by CheA, using immunofluorescence. Interestingly, we found that CheV was localized predominantly at lateral clusters in unstimulated cells. However, upon exposure to attractant, CheV was found to be predominantly localized to the cell poles. Moreover, changes in CheV localization are phosphorylation-dependent. Collectively, these results suggest that the chemotaxis signaling arrays in B. subtilis are dynamic structures and that feedback loops involving phosphorylation may regulate the positioning of individual proteins.

  3. Structures of Mn clusters

    Indian Academy of Sciences (India)

    Abstract. The geometries of several Mn clusters in the size range Mn13–Mn23 are studied via the generalized gradient approximation to density functional theory. For the 13- and 19-atom clusters, the icosahedral structures are found to be most stable, while for the 15-atom cluster, the bcc structure is more favoured.

  4. Exotic cluster structures on

    CERN Document Server

    Gekhtman, M; Vainshtein, A

    2017-01-01

    This is the second paper in the series of papers dedicated to the study of natural cluster structures in the rings of regular functions on simple complex Lie groups and Poisson-Lie structures compatible with these cluster structures. According to our main conjecture, each class in the Belavin-Drinfeld classification of Poisson-Lie structures on \\mathcal{G} corresponds to a cluster structure in \\mathcal{O}(\\mathcal{G}). The authors have shown before that this conjecture holds for any \\mathcal{G} in the case of the standard Poisson-Lie structure and for all Belavin-Drinfeld classes in SL_n, n<5. In this paper the authors establish it for the Cremmer-Gervais Poisson-Lie structure on SL_n, which is the least similar to the standard one.

  5. Structure of Silicon Clusters

    OpenAIRE

    Pan, Jun; Bahel, Atul; Ramakrishna, Mushti V.

    1995-01-01

    We determined the structures of silicon clusters in the 11-14 atom size range using the tight-binding molecular dynamics method. These calculations reveal that \\Si{11} is an icosahedron with one missing cap, \\Si{12} is a complete icosahedron, \\Si{13} is a surface capped icosahedron, and \\Si{14} is a 4-4-4 layer structure with two caps. The characteristic feature of these clusters is that they are all surface.

  6. Structures of Mn clusters

    Indian Academy of Sciences (India)

    Unknown

    agreement about this), while Mn3–Mn8 are clearly ferro- magnetic (Pederson et al 1998; Nayak et al 1998), and the most stable bulk structure, α Mn, is an antiferromag- net. A recent Stern–Gerlach study by Knickelbein (2001) has added fresh interest to the study of Mn. The experi- mental results show that clusters in the ...

  7. Structure and bonding in clusters

    International Nuclear Information System (INIS)

    Kumar, V.

    1991-10-01

    We review here the recent progress made in the understanding of the electronic and atomic structure of small clusters of s-p bonded materials using the density functional molecular dynamics technique within the local density approximation. Starting with a brief description of the method, results are presented for alkali metal clusters, clusters of divalent metals such as Mg and Be which show a transition from van der Waals or weak chemical bonding to metallic behaviour as the cluster size grows and clusters of Al, Sn and Sb. In the case of semiconductors, we discuss results for Si, Ge and GaAs clusters. Clusters of other materials such as P, C, S, and Se are also briefly discussed. From these and other available results we suggest the possibility of unique structures for the magic clusters. (author). 69 refs, 7 figs, 1 tab

  8. Nonlocalized clustering and evolution of cluster structure in nuclei

    Science.gov (United States)

    Horiuchi, H.

    2017-06-01

    It is shown that the THSR (Tohsaki-Horiuchi-Schuck-Roepke) wave function describe well not only cluster-gas like structures but also ordinary cluster structures with spatial localization of clusters. Based on this fact, the container model has been proposed as a new model of cluster dynamics. For better description of cluster dynamics, extended version of container model has been introduced. The container model of cluster dynamics teaches us how is the evolution of cluster structure which starts from the ground state having shell-model structure to many kinds of cluster states up to the cluster-gas states.

  9. Structures of Mn clusters

    Indian Academy of Sciences (India)

    Unknown

    Mn clusters were studied with a planewave method employing ultrasoft ... using quasi Newton–Raphson and conjugate gradient methods. The optimizations were deemed sufficiently converged when the forces were about 1 meV/Å. The net magnetic moments were ... with LCAO-type local moments. Differing geometries ...

  10. Observation of self-polarization in BSA protected Au20 clusters

    Science.gov (United States)

    Swain, D. K.; Narzary, A.; Singh, A. K.; Chandra, A.; Nagasawa, T.; Yamamoto, S.; Mitsuishi, M.; Rath, S.

    2017-11-01

    Bovine serum albumin (BSA)-protected gold clusters (atomicity ˜ 20), prepared using a wet chemical route, show strong dipolar radiative transition with a gap energy of 1.93 eV due to the high oscillator strength, as confirmed by the emission studies. Self-arrangement of the clusters with fixed atomicity yields a low dispersive dielectric and electric self-polarization nature. The electrical hysteresis loop measurements returned a remanent polarization of 0.05 μC cm-2, which can be correlated with the dipolar orientation (activation energy ˜ 45.32 meV), originating from the structure-dependent deformation of the charge density.

  11. Determination of atomic cluster structure with cluster fusion algorithm

    DEFF Research Database (Denmark)

    Obolensky, Oleg I.; Solov'yov, Ilia; Solov'yov, Andrey V.

    2005-01-01

    We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters.......We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters....

  12. Classifying spaces of degenerating polarized Hodge structures

    CERN Document Server

    Kato, Kazuya

    2009-01-01

    In 1970, Phillip Griffiths envisioned that points at infinity could be added to the classifying space D of polarized Hodge structures. In this book, Kazuya Kato and Sampei Usui realize this dream by creating a logarithmic Hodge theory. They use the logarithmic structures begun by Fontaine-Illusie to revive nilpotent orbits as a logarithmic Hodge structure. The book focuses on two principal topics. First, Kato and Usui construct the fine moduli space of polarized logarithmic Hodge structures with additional structures. Even for a Hermitian symmetric domain D, the present theory is a refinem

  13. Polar Liquid Crystal Elastomers Cross Linked Far from Thermodynamic Phase Transitions: Dislocation Loops in Smectic Clusters

    Directory of Open Access Journals (Sweden)

    Yusril Yusuf

    2013-01-01

    Full Text Available Nematic networks with three different concentrations of polar and nonpolar mesogens and the same concentration of a novel cross-linking agent give rise to unusual liquid single crystal elastomers (LSCEs that are transparent monodomain nematic networks with smectic clusters. The largest spontaneous length change is observed in the sample with 70 mol% of the polar mesogen which also has the highest glass transition temperature and smectic clusters with a slowly increasing but nearly constant layer spacing on cooling from 90°C to 25°C. X-ray scattering intensity from smectic clusters with layer spacings that monotonically increase on cooling first increases to a maximum at T*~60∘C corresponding to clusters of about 30 layers. Below T∗, the scattering intensity decreases as the number of layers in a cluster decreases. To account for this surprising nonlinear behavior that correlates with nonlinear features of the networks’ macroscopic spontaneous shape change and birefringence, a model is proposed where dislocations form in the layers at T∗. Below T∗, more dislocations form to break down the layer structure. The possibility of dislocation formation at T∗ independent of mesogenic concentrations is attributed to a conformational change in the crosslinker which is present at the same concentration in the three LSCEs.

  14. The atomic structure of polar and non-polar InGaN quantum wells and the green gap problem

    Energy Technology Data Exchange (ETDEWEB)

    Humphreys, C.J., E-mail: colin.humphreys@msm.cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Griffiths, J.T., E-mail: jg641@cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Tang, F., E-mail: ft274@cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Oehler, F., E-mail: fabrice.oehler@lpn.cnrs.fr [CNRS/C2N, Paris Sud University, Route de Nozay, 91460 Marcoussis (France); Findlay, S.D., E-mail: scott.findlay@monash.edu [School of Physics and Astronomy, Monash University, Victoria 3800 (Australia); Zheng, C., E-mail: changlin.zheng@monash.edu [Monash Centre for Electron Microscopy, Monash University, Victoria 3800 (Australia); Etheridge, J., E-mail: joanne.etheridge@mcem.monash.edu [Department of Materials Science and Engineering, Monash University, Victoria 3800 (Australia); Martin, T.L., E-mail: tomas.martin@materials.ox.ac.uk [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Bagot, P.A.J., E-mail: paul.bagot@materials.ox.ac.uk [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Moody, M.P., E-mail: michael.moody@materials.ox.ac.uk [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Sutherland, D., E-mail: danny.sutherland@manchester.ac.uk [School of Physics and Astronomy, Photon Science Institute, University of Manchester, Manchester M13 9PL (United Kingdom); Dawson, P., E-mail: philip.dawson@manchester.ac.uk [School of Physics and Astronomy, Photon Science Institute, University of Manchester, Manchester M13 9PL (United Kingdom); Schulz, S., E-mail: stefan.schulz@tyndall.ie [Tyndall National Institute, Lee Maltings Complex, Dyke Parade, Cork (Ireland); and others

    2017-05-15

    Highlights: • We have studied the atomic structure of polar and non-polar InGaN quantum wells. • The non-polar (11-20) InGaN quantum wells contain indium-rich clusters, unlike the polar (0001) quantum wells. • The electrons and holes in the quantum wells are localised by different mechanisms. - Abstract: We have used high resolution transmission electron microscopy (HRTEM), aberration-corrected quantitative scanning transmission electron microscopy (Q-STEM), atom probe tomography (APT) and X-ray diffraction (XRD) to study the atomic structure of (0001) polar and (11-20) non-polar InGaN quantum wells (QWs). This paper provides an overview of the results. Polar (0001) InGaN in QWs is a random alloy, with In replacing Ga randomly. The InGaN QWs have atomic height interface steps, resulting in QW width fluctuations. The electrons are localised at the top QW interface by the built-in electric field and the well-width fluctuations, with a localisation energy of typically 20 meV. The holes are localised near the bottom QW interface, by indium fluctuations in the random alloy, with a localisation energy of typically 60 meV. On the other hand, the non-polar (11-20) InGaN QWs contain nanometre-scale indium-rich clusters which we suggest localise the carriers and produce longer wavelength (lower energy) emission than from random alloy non-polar InGaN QWs of the same average composition. The reason for the indium-rich clusters in non-polar (11-20) InGaN QWs is not yet clear, but may be connected to the lower QW growth temperature for the (11-20) InGaN QWs compared to the (0001) polar InGaN QWs.

  15. Beam broadening of polar molecules and clusters in deflection experiments.

    Science.gov (United States)

    Bulthuis, J; Kresin, V V

    2012-01-07

    A beam of rotating dipolar particles (molecules or clusters) will broaden when passed through an electric or magnetic field gradient region. This broadening, which is a common experimental observable, can be expressed in terms of the variance of the distribution of the resulting polarization orientation (the direction cosine). Here, the broadening for symmetric-top and linear rotors is discussed. These two types of rotors have qualitatively different low-field orientation distribution functions, but behave similarly in a strong field. While analytical expressions for the polarization variance can be derived from first-order perturbation theory, for experimental guidance it is important to identify the applicability and limitations of these expressions, and the general dependence of the broadening on the experimental parameters. For this purpose, the analytical results are compared with the full diagonalization of the rotational Stark-effect matrices. Conveniently for experimental estimations, it is found that for symmetric tops, the dependence of the broadening parameter on the rotational constant, the axial ratio, and the field strength remains similar to the analytical expression even outside of the perturbative regime. Also, it is observed that the shape envelope, the centroid, and the width of the orientation distribution function for a symmetric top are quite insensitive to the value of its rotational constant (except at low rotational temperatures).

  16. Theoretical analysis of polarized structure functions

    International Nuclear Information System (INIS)

    Altarelli, G.; ); Ball, R.D.; Forte, S.; Ridolfi, G.

    1998-01-01

    We review the analysis of polarized structure function data using perturbative QCD and NLO We use the most recent experimental data to obtain updated results for polarized parton distributions, first moments and the strong coupling. We also discuss several theoretical issues involving in this analysis and in the interpretation of its results. Finally, we compare our results with other similar analyses in the recent literature. (author)

  17. Theoretical Analysis of Polarized Structure Functions

    CERN Document Server

    Altarelli, Guido; Forte, Stefano; Ridolfi, G

    1998-01-01

    We review the analysis of polarized structure function data using perturbative QCD at next-to-leading order. We use the most recent experimental data to obtain updated results for polarized parton distributions, first moments and the strong coupling. We also discuss several theoretical issues involved in this analysis and in the interpretation of its results. Finally, we compare our results with other similar analyses in the recent literature.

  18. Spectral simulations of polar diatomic molecules immersed in He clusters: application to the ICl (X) molecule

    Energy Technology Data Exchange (ETDEWEB)

    Villarreal, P [Instituto de Matematicas y Fasica Fundamental (CSIC), Serrano 123, E-28006-Madrid (Spain); Lara-Castells, M P de [Instituto de Matematicas y Fasica Fundamental (CSIC), Serrano 123, E-28006-Madrid (Spain); Prosmiti, R [Instituto de Matematicas y Fasica Fundamental (CSIC), Serrano 123, E-28006-Madrid (Spain); Delgado-Barrio, G [Instituto de Matematicas y Fasica Fundamental (CSIC), Serrano 123, E-28006-Madrid (Spain); Lopez-Duran, D [Instituto de Matematicas y Fasica Fundamental (CSIC), Serrano 123, E-28006-Madrid (Spain); Gianturco, F A [Department of Chemistry and INFM, The University of Rome, Citta Universitaria, 00185, Rome (Italy); Jellinek, J [Chemistry Division, Argonne National Laboratory, Argonne, IL 60439 (United States)

    2007-09-15

    A recently developed quantum-chemistry-like methodology to study molecules solvated in atomic clusters is applied to the ICl (iodine chloride) polar diatomic molecule immersed in clusters of He atoms. The atoms of the solvent clusters are treated as the 'electrons' and the solvated molecule as a structured 'nucleus' of the combined solvent-solute system. The helium-helium and helium-dopant interactions are represented by parametrized two-body and ab initio three-body potentials, respectively. The ground-state wavefunctions are used to compute the infrared (IR) spectra of the solvated molecule. In agreement with the experimental observations, the computed spectra exhibit considerable differences depending on whether the solvent cluster is comprised of bosonic ({sup 4}He) or fermionic ({sup 3}He) atoms. The source of these differences is attributed to the different spin-statistics of the solvent clusters. The bosonic versus fermionic nature of the solvent is reflected in the IR absorption selection rules. Only P and R branches with single state transitions appear in the spectrum when the molecule is solvated in a bosonic cluster. On the other hand, when the solvent represents a fermionic environment, quasi-degenerate multiplets of spin states contribute to each branch and, in addition, the Q-branch becomes also allowed. Combined, these two factors explain the more congested nature of the spectrum in the fermionic case.

  19. Spectral simulations of polar diatomic molecules immersed in He clusters: application to the ICl (X) molecule

    International Nuclear Information System (INIS)

    Villarreal, P; Lara-Castells, M P de; Prosmiti, R; Delgado-Barrio, G; Lopez-Duran, D; Gianturco, F A; Jellinek, J

    2007-01-01

    A recently developed quantum-chemistry-like methodology to study molecules solvated in atomic clusters is applied to the ICl (iodine chloride) polar diatomic molecule immersed in clusters of He atoms. The atoms of the solvent clusters are treated as the 'electrons' and the solvated molecule as a structured 'nucleus' of the combined solvent-solute system. The helium-helium and helium-dopant interactions are represented by parametrized two-body and ab initio three-body potentials, respectively. The ground-state wavefunctions are used to compute the infrared (IR) spectra of the solvated molecule. In agreement with the experimental observations, the computed spectra exhibit considerable differences depending on whether the solvent cluster is comprised of bosonic ( 4 He) or fermionic ( 3 He) atoms. The source of these differences is attributed to the different spin-statistics of the solvent clusters. The bosonic versus fermionic nature of the solvent is reflected in the IR absorption selection rules. Only P and R branches with single state transitions appear in the spectrum when the molecule is solvated in a bosonic cluster. On the other hand, when the solvent represents a fermionic environment, quasi-degenerate multiplets of spin states contribute to each branch and, in addition, the Q-branch becomes also allowed. Combined, these two factors explain the more congested nature of the spectrum in the fermionic case

  20. Internuclear interaction and cluster structure

    International Nuclear Information System (INIS)

    Horiuchi, Akira

    1992-01-01

    As compared with the establishment of nucleon-nucleus optical potential, nucleus-nucleus optical potential has been in the state far away from being established for long time. The reason is explained. The microscopic shallow potential has been unable to reproduce the features. From the orthogonal condition model based on the microscopic cluster theory, deep potential can be supported. The exchange potential in the double folding model is attraction, and with the rise of incident energy, the potential becomes shallower. In the microscopic shallow potential, the exchange potential is large repulsion, and becomes deeper with the rise of incident energy. One of the major purposes of the microscopic study on internuclear potential is to answer theoretically about the most basic properties of the internuclear potential. The authors used the RGM (resonating group method)-WKB (Wentzel-Kramers-Brillouin) method for the microscopic research on internuclear potential. This method is discussed. The authors verified that the RGM reproduced well the scattering data in wide energy range in α+O-16 and α+Ca-40 systems. The nucleus-nucleus potential determined in wide incident energy range gives the unified description of scattering at high energy and cluster structure at low energy. The typical examples are shown. (K.I.)

  1. Distribution-Based Cluster Structure Selection.

    Science.gov (United States)

    Yu, Zhiwen; Zhu, Xianjun; Wong, Hau-San; You, Jane; Zhang, Jun; Han, Guoqiang

    2017-11-01

    The objective of cluster structure ensemble is to find a unified cluster structure from multiple cluster structures obtained from different datasets. Unfortunately, not all the cluster structures contribute to the unified cluster structure. This paper investigates the problem of how to select the suitable cluster structures in the ensemble which will be summarized to a more representative cluster structure. Specifically, the cluster structure is first represented by a mixture of Gaussian distributions, the parameters of which are estimated using the expectation-maximization algorithm. Then, several distribution-based distance functions are designed to evaluate the similarity between two cluster structures. Based on the similarity comparison results, we propose a new approach, which is referred to as the distribution-based cluster structure ensemble (DCSE) framework, to find the most representative unified cluster structure. We then design a new technique, the distribution-based cluster structure selection strategy (DCSSS), to select a subset of cluster structures. Finally, we propose using a distribution-based normalized hypergraph cut algorithm to generate the final result. In our experiments, a nonparametric test is adopted to evaluate the difference between DCSE and its competitors. We adopt 20 real-world datasets obtained from the University of California, Irvine and knowledge extraction based on evolutionary learning repositories, and a number of cancer gene expression profiles to evaluate the performance of the proposed methods. The experimental results show that: 1) DCSE works well on the real-world datasets and 2) DCSE based on DCSSS can further improve the performance of the algorithm.

  2. Cases of Lightweight Structures for Polar Areas

    DEFF Research Database (Denmark)

    Pedreros, Jessica Fernandoy; Christ, Julian; Shepherd, Paul

    2017-01-01

    The paper focuses on what the authors call ‘Polar Lightweight Structures’. The first part presents a collection of lightweight structures (LWS) designed and built for Antarctic conditions, with the aim of demonstrating the diversity of approaches attempted by designers. The second part of the paper...... presents two studies where different computational methods were applied for the design of generic LWS based on the local conditions of two particular Polar locations; namely, the Arctic region and Glacier Union in the Antarctic plateau. Both studies were conducted independently with the aim...

  3. Magnetic field and electric currents in the vicinity of polar cusps as inferred from Polar and Cluster data

    Directory of Open Access Journals (Sweden)

    N. A. Tsyganenko

    2009-04-01

    Full Text Available A detailed statistical study of the magnetic structure of the dayside polar cusps is presented, based on multi-year sets of magnetometer data of Polar and Cluster spacecraft, taken in 1996–2006 and 2001–2007, respectively. Thanks to the dense data coverage in both Northern and Southern Hemispheres, the analysis spanned nearly the entire length of the cusps, from low altitudes to the cusp "throat" and the magnetosheath. Subsets of data falling inside the polar cusp "funnels" were selected with the help of TS05 and IGRF magnetic field models, taking into account the dipole tilt and the solar wind/IMF conditions. The selection funnels were shifted within ±10° of SM latitude around the model cusp location, and linear regression parameters were calculated for each sliding subset, further divided into 10 bins of distance in the range 2≤R≤12 RE, with the following results. (1 Diamagnetic depression, caused by the penetrated magnetosheath plasma, becomes first visible at R~4–5 RE, rapidly deepens with growing R, peaks at R~6–9 RE, and then partially subsides and widens in latitude at the cusp's outer end. (2 The depression peak is systematically shifted poleward (by ~2° of the footpoint latitude with respect to the model cusp field line, passing through the min{|B|} point at the magnetopause. (3 At all radial distances, clear and distinct peaks of the correlation between the local By and By(IMF and of the corresponding proportionality coefficient are observed. A remarkably regular variation of that coefficient with R quantitatively confirms the field-aligned geometry of the cusp currents associated with the IMF By, found in earlier observations.

  4. Structures of mixed argon-nitrogen clusters.

    Science.gov (United States)

    Nagasaka, Masanari; Serdaroglu, Ertugrul; Flesch, Roman; Rühl, Eckart; Kosugi, Nobuhiro

    2012-12-07

    The structures of mixed argon-nitrogen clusters of different compositions are investigated by analyzing core level shifts and relative intensities of surface and bulk sites in the Ar 2p(3/2) regime in soft X-ray photoelectron spectroscopy. These structures are confirmed by core level shift calculations taking induced dipole interactions into account, in which several model structures of the mixed clusters are considered by Monte Carlo simulations. These results suggest that the mixed argon-nitrogen clusters show partial core-shell structures, where an argon core is partially covered by nitrogen molecules.

  5. Cu cluster shell structure at elevated temperatures

    DEFF Research Database (Denmark)

    Christensen, Ole Bøssing; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet

    1991-01-01

    Equilibrium structures of small (3–29)-atom Cu clusters are determined by simulated annealing, and finite-temperature ensembles are simulated by Monte Carlo techniques using the effective-medium theory for the energy calculation. Clusters with 8, 18, and 20 atoms are found to be particularly stab...

  6. Structural characterization of small Xe clusters using their 5s correlation satellite electron spectrum.

    Science.gov (United States)

    Patanen, Minna; Nicolas, Christophe; Liu, Xiao-Jing; Travnikova, Oksana; Miron, Catalin

    2013-07-07

    The Xe 5s photoelectron spectrum and 5p(4)nl correlation satellites have been studied in small Xe clusters of an average size of about 15 atoms. The satellite structures are interpreted with the help of the atomic Xe lines. Transition energy shifts between the atomic and the corner/edge/face/bulk components in clusters are divided into polarization screening and exchange interaction energy. Interestingly enough, the ratios between corner/edge/face/bulk polarization screening and exchange interaction energies are found to reflect the ratios of the coordination numbers of corner/edge/face/bulk atoms in these small icosahedral cluster structures.

  7. Structural evolution of small ruthenium cluster anions

    Energy Technology Data Exchange (ETDEWEB)

    Waldt, Eugen [Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany); Hehn, Anna-Sophia; Ahlrichs, Reinhart [Institute für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstrasse 12, 76128 Karlsruhe (Germany); Kappes, Manfred M.; Schooss, Detlef, E-mail: detlef.schooss@kit.edu [Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany); Institute für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstrasse 12, 76128 Karlsruhe (Germany)

    2015-01-14

    The structures of ruthenium cluster anions have been investigated using a combination of trapped ion electron diffraction and density functional theory computations in the size range from eight to twenty atoms. In this size range, three different structural motifs are found: Ru{sub 8}{sup −}–Ru{sub 12}{sup −} have simple cubic structures, Ru{sub 13}{sup −}–Ru{sub 16}{sup −} form double layered hexagonal structures, and larger clusters form close packed motifs. For Ru{sub 17}{sup −}, we find hexagonal close packed stacking, whereas octahedral structures occur for Ru{sub 18}{sup −}–Ru{sub 20}{sup −}. Our calculations also predict simple cubic structures for the smaller clusters Ru{sub 4}{sup −}–Ru{sub 7}{sup −}, which were not accessible to electron diffraction measurements.

  8. Magic structures of binary metallic clusters

    Science.gov (United States)

    Ferrando, Riccardo

    2005-03-01

    The structure of binary metallic clusters is investigated by a variety of computational tools, ranging from genetic and basin-hopping global optimization algorithms, to molecular dynamics, and to density-functional calculations. Three different binary systems are investigated: Ag-Cu, Ag-Ni, and Ag-Pd. A new family of magic cluster structures is found. These clusters have the common feature of presenting a perfect core-shell chemical arrangement (with an outer Ag shell of monoatomic thickness) and of being polyicosahedra, that is being made of interpenetrating icosahedra of 13 atoms. Core-shell polyicosahedra are of special stability, which originates from the interplay of different factors. First of all, polyicosahedra are very compact structures, so that they maximize the number of nearest-neighbor bonds for a given size. However, in single-element clusters, these bonds are not optimal, since inner bonds are strongly compressed and surface bonds are expanded. This is the contrary of what is required from the bond order -bond length correlation in metals, which favors contracted surface bonds. In binary clusters, the situation is different. Substituting the inner atoms of a single-element polyicosahedron with different atoms of smaller size, the bonds can relax close to their optimal distance. This leads naturally to the appearance of core-shell polyicosahedra. In Ag-Cu, Ag-Ni and Ag-Pd the formation of these structures is reinforced by the tendency of Ag atoms to surface segregation. A similar mechanism of structural relaxation, originating from the interplay of cluster geometry and bond order - bond length correlation, is also the cause of the destabilization of icosahedral structures in pure Pt and Au clusters . In these clusters, the compressed inner atoms of the icosahedra can relax because of the formation of rosette structures at vertices in the outer layer.

  9. Polarization Characterization of a Multi-Moded Feed Structure

    Data.gov (United States)

    National Aeronautics and Space Administration — The Polarization Characterization of a Multi-Moded Feed Structure projects characterize the polarization response of a multi-moded feed horn as an innovative...

  10. Web document clustering using hyperlink structures

    Energy Technology Data Exchange (ETDEWEB)

    He, Xiaofeng; Zha, Hongyuan; Ding, Chris H.Q; Simon, Horst D.

    2001-05-07

    With the exponential growth of information on the World Wide Web there is great demand for developing efficient and effective methods for organizing and retrieving the information available. Document clustering plays an important role in information retrieval and taxonomy management for the World Wide Web and remains an interesting and challenging problem in the field of web computing. In this paper we consider document clustering methods exploring textual information hyperlink structure and co-citation relations. In particular we apply the normalized cut clustering method developed in computer vision to the task of hyperdocument clustering. We also explore some theoretical connections of the normalized-cut method to K-means method. We then experiment with normalized-cut method in the context of clustering query result sets for web search engines.

  11. Jones matrix treatment for optical Fourier processors with structured polarization.

    Science.gov (United States)

    Moreno, Ignacio; Iemmi, Claudio; Campos, Juan; Yzuel, Maria J

    2011-02-28

    We present a Jones matrix method useful to analyze coherent optical Fourier processors employing structured polarization. The proposed method is a generalization of the standard classical optical Fourier transform processor, but considering vectorial spatial functions with two complex components corresponding to two orthogonal linear polarizations. As a result we derive a Jones matrix that describes the polarization output in terms of two vectorial functions defining respectively the structured polarization input and the generalized polarization impulse response. We apply the method to show and analyze an experiment in which a regular scalar diffraction grating is converted into equivalent polarization diffraction gratings by means of an appropriate polarization filtering. The technique is further demonstrated to generate arbitrary structured polarizations. Excellent experimental results are presented.

  12. Structure prediction of AlnOm clusters

    International Nuclear Information System (INIS)

    Smok, P

    2011-01-01

    Genetic algorithm simulations, using Buckingham potential to represent the anion-anion and cation-anion short-range interactions, were performed in order to predict the equilibrium positions of the Al and O ions in Al n O m clusters. In order to find the equilibrium structures of compounds a self-organizing genetic algorithm were constructed. The calculation were carried out for several clusters Al n O m , with different numbers of aluminium and oxygen atoms.

  13. Polarity-Driven Geometrical Cluster Growth Model of Budding Yeast

    Science.gov (United States)

    Cabral, Reniel B.; Lim, May T.

    We present a polarity-driven activator-inhibitor model of budding yeast in a two-dimensional medium wherein impeding metabolites secretion (or growth inhibitors) and growth directionality are determined by the local nutrient level. We found that colony size and morphological features varied with nutrient concentration. A branched-type morphology is associated with high impeding metabolite concentration together with a high fraction of distal budding, while opposite conditions (low impeding metabolite concentration, high fraction of proximal budding) promote Eden-type patterns. Increasing the anisotropy factor (or polarity) produced other spatial patterns akin to the electrical breakdown under varying electric field. Rapid changes in the colony morphology, which we conjecture to be equivalent to a transition from an inactive quiescent state to an active budding state, appeared when nutrients were limited.

  14. Density structures inside the plasmasphere: Cluster observations

    DEFF Research Database (Denmark)

    Darrouzet, F.; Decreau, P.M.E.; De Keyser, J.

    2004-01-01

    The electron density profiles derived from the EFW and WHISPER instruments on board the four Cluster spacecraft reveal density structures inside the plasmasphere and at its outer boundary, the plasmapause. We have conducted a statistical study to characterize these density structures. We focus on...

  15. Where Water is Oxidized to Dioxygen: Structure of thePhotosynthetic Mn4Ca Cluster

    Energy Technology Data Exchange (ETDEWEB)

    Yano, Junko; Kern, Jan; Sauer, Kenneth; Latimer, Matthew J.; Pushkar, Yulia; Biesiadka, Jacek; Loll, Bernhard; Saenger, Wolfram; Messinger, Johannes; Zouni, Athina; Yachandra, Vittal K.

    2006-05-31

    Oxidation of water to dioxygen is catalyzed withinphotosystem II (PSII) by a Mn4Ca cluster, the structure of which remainselusive. Polarized extended X-ray absorption fine structure (EXAFS)measurements on PSII single crystals constrain the Mn4Ca cluster geometryto a set of three similar high-resolution structures. Combining polarizedEXAFS and X-ray diffraction data, the cluster was placed within PSIItaking into account the overall trend of the electron density of themetal site and the putative ligands. The structure of the cluster fromthe present study is unlike either the 3.0 or 3.5 Angstrom resolutionX-ray structures, and other previously proposed models.

  16. History of cluster structure in nuclei

    International Nuclear Information System (INIS)

    Brink, D M

    2008-01-01

    This contribution focuses on the history of clustering in nuclei. Elementary alpha models treat light 4-n nuclei as systems of alpha-particles obeying Bose Einstein statistics. These models neglect the internal structure of the alphas and effects of the Pauli principle between the nucleons in the alpha clusters are taken into account by introducing a short range repulsion between the clusters. The orthogonality condition model and excluded state model treat the alphas as elementary particles, but include effects of the Pauli principle in a more microscopic way. Wheeler's resonating group method is a fully microscopic theory for calculating properties of cluster systems. It makes simplifying assumptions about the internal structure of the clusters but takes the Pauli principle explicitly. Hartree-Fock theory can be used for a microscopic theory of nuclear structure but it is not suitable for light nuclei because there is no well defined mean field. Margenau's microscopic cluster model avoids this problem by using trial wave functions which are antisymmetrized products of parametrized single particle wave functions

  17. The Large Scale Structure: Polarization Aspects R. F. Pizzo

    Indian Academy of Sciences (India)

    c Indian Academy of Sciences. The Large Scale Structure: Polarization Aspects. R. F. Pizzo. ASTRON, Postbus 2, 7990 AA Dwingeloo, The Netherlands e-mail: pizzo@astron.nl. Abstract. Polarized radio emission is detected at various scales in the. Universe. In this document, I will briefly review our knowledge on polar-.

  18. The quantum structure of anionic hydrogen clusters

    Science.gov (United States)

    Calvo, F.; Yurtsever, E.

    2018-03-01

    A flexible and polarizable interatomic potential has been developed to model hydrogen clusters interacting with one hydrogen anion, (H2)nH-, in a broad range of sizes n = 1-54 and parametrized against coupled cluster quantum chemical calculations. Using path-integral molecular dynamics simulations at 1 K initiated from the putative classical global minima, the equilibrium structures are found to generally rely on icosahedral shells with the hydrogen molecules pointing toward the anion, producing geometric magic numbers at sizes n = 12, 32, and 44 that are in agreement with recent mass spectrometry measurements. The energetic stability of the clusters is also connected with the extent of vibrational delocalization, measured here by the fluctuations among inherent structures hidden in the vibrational wave function. As the clusters grow, the outer molecules become increasingly free to rotate, and strong finite size effects are also found between magic numbers, associated with more prominent vibrational delocalization. The effective icosahedral structure of the 44-molecule cluster is found to originate from quantum nuclear effects as well, the classical structure showing no particular symmetry.

  19. Thermospheric density structures over the polar regions observed with CHAMP

    Directory of Open Access Journals (Sweden)

    K. Schlegel

    2005-07-01

    Full Text Available We report on the unexpected detection of considerable structure in high latitude thermospheric densities, as derived from an accelerometer onboard the CHAMP satellite. The width of the structures, which can either be maxima or minima, varies between a few hundred km and 2000 km. The amplitudes of these density extrema can reach 50% of ambient. Maxima cluster around 75° (N and S, while minima are found closer to the poles. In a magnetic latitude-magnetic local time frame the maxima are found mainly around the cusp region. Overall, the observed structures somewhat resemble so-called density cells previously found in model calculations. However the models generate their cells around 140–300 km altitude and show little, if any remnant at 400 km or above. This has to be contrasted with the fact that the CHAMP observations were obtained near 430 km altitude. We have explored Joule heating as a possible mechanism for the generation of the structures, at least in density enhancement regions, using Hall currents measured on CHAMP and simultaneous incoherent scatter measurements with EISCAT. However, the electric fields were usually quite small during the period of observation, making the quest for an explanation for the structures all the more challenging. Keywords. Meteorology and atmospheric dynamics (Thermospheric dynamics – Magnetospheric physics (Polar cap phenomena – Atmospheric composition and structure (Pressure, density, and temperature

  20. Lensing reconstruction of cluster-mass cross correlation with cosmic microwave background polarization

    International Nuclear Information System (INIS)

    Yoo, Jaiyul; Hernquist, Lars; Zaldarriaga, Matias

    2010-01-01

    We extend our maximum likelihood method for reconstructing the cluster-mass cross correlation from cosmic microwave background (CMB) temperature anisotropies and develop new estimators that utilize six different quadratic combinations of CMB temperature and polarization fields. Our maximum likelihood estimators are constructed with delensed CMB temperature and polarization fields by using an assumed model of the convergence field, and they can be iteratively applied to a set of clusters, approaching the optimal condition for the lensing reconstruction as the assumed initial model is refined. Using smoothed particle hydrodynamics simulations, we create a catalog of realistic clusters obtainable from the current Sunyaev-Zel'dovich surveys, and we demonstrate the ability of the maximum likelihood estimators to reconstruct the cluster-mass cross correlation from the massive clusters. The iTT temperature estimator provides a signal-to-noise ratio of a factor of 3 larger than the iEB polarization estimator, unless the detector noise for measuring polarization anisotropies is controlled under 3 μK.

  1. A Density-Dependent Switch Drives Stochastic Clustering and Polarization of Signaling Molecules

    Science.gov (United States)

    Jilkine, Alexandra; Angenent, Sigurd B.; Wu, Lani F.; Altschuler, Steven J.

    2011-01-01

    Positive feedback plays a key role in the ability of signaling molecules to form highly localized clusters in the membrane or cytosol of cells. Such clustering can occur in the absence of localizing mechanisms such as pre-existing spatial cues, diffusional barriers, or molecular cross-linking. What prevents positive feedback from amplifying inevitable biological noise when an un-clustered “off” state is desired? And, what limits the spread of clusters when an “on” state is desired? Here, we show that a minimal positive feedback circuit provides the general principle for both suppressing and amplifying noise: below a critical density of signaling molecules, clustering switches off; above this threshold, highly localized clusters are recurrently generated. Clustering occurs only in the stochastic regime, suggesting that finite sizes of molecular populations cannot be ignored in signal transduction networks. The emergence of a dominant cluster for finite numbers of molecules is partly a phenomenon of random sampling, analogous to the fixation or loss of neutral mutations in finite populations. We refer to our model as the “neutral drift polarity model.” Regulating the density of signaling molecules provides a simple mechanism for a positive feedback circuit to robustly switch between clustered and un-clustered states. The intrinsic ability of positive feedback both to create and suppress clustering is a general mechanism that could operate within diverse biological networks to create dynamic spatial organization. PMID:22102805

  2. A density-dependent switch drives stochastic clustering and polarization of signaling molecules.

    Directory of Open Access Journals (Sweden)

    Alexandra Jilkine

    2011-11-01

    Full Text Available Positive feedback plays a key role in the ability of signaling molecules to form highly localized clusters in the membrane or cytosol of cells. Such clustering can occur in the absence of localizing mechanisms such as pre-existing spatial cues, diffusional barriers, or molecular cross-linking. What prevents positive feedback from amplifying inevitable biological noise when an un-clustered "off" state is desired? And, what limits the spread of clusters when an "on" state is desired? Here, we show that a minimal positive feedback circuit provides the general principle for both suppressing and amplifying noise: below a critical density of signaling molecules, clustering switches off; above this threshold, highly localized clusters are recurrently generated. Clustering occurs only in the stochastic regime, suggesting that finite sizes of molecular populations cannot be ignored in signal transduction networks. The emergence of a dominant cluster for finite numbers of molecules is partly a phenomenon of random sampling, analogous to the fixation or loss of neutral mutations in finite populations. We refer to our model as the "neutral drift polarity model." Regulating the density of signaling molecules provides a simple mechanism for a positive feedback circuit to robustly switch between clustered and un-clustered states. The intrinsic ability of positive feedback both to create and suppress clustering is a general mechanism that could operate within diverse biological networks to create dynamic spatial organization.

  3. Nucleation and structural growth of cluster crystals

    International Nuclear Information System (INIS)

    Leitold, Christian; Dellago, Christoph

    2016-01-01

    We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n = 4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with multiply occupied lattice sites. Here, we investigate the microscopic mechanisms that lead to the formation of cluster crystals from a supercooled liquid in the low-temperature region of the phase diagram. Using molecular dynamics and umbrella sampling, we calculate the free energy as a function of the size of the largest crystalline nucleus in the system, and compare our results with predictions from classical nucleation theory. Employing bond-order parameters based on a Voronoi tessellation to distinguish different crystal structures, we analyze the average composition of crystalline nuclei. We find that even for conditions where a multiply occupied fcc crystal is the thermodynamically stable phase, the nucleation into bcc cluster crystals is strongly preferred. Furthermore, we study the particle mobility in the supercooled liquid and in the cluster crystal. In the cluster crystal, the motion of individual particles is captured by a simple reaction-diffusion model introduced previously to model the kinetics of hydrogen bonds.

  4. Structure and cluster formation in granular media

    Indian Academy of Sciences (India)

    The two most important phenomena at the basis of granular media are excluded volume and dissipation. The former is captured by the hard sphere model and is responsible for, e.g., crystallization, the latter leads to interesting structures like clusters in non-equilibrium dynamical, freely cooling states. The freely cooling ...

  5. Construction Cluster Volume I [Wood Structural Framing].

    Science.gov (United States)

    Pennsylvania State Dept. of Justice, Harrisburg. Bureau of Correction.

    The document is the first of a series, to be integrated with a G.E.D. program, containing instructional materials at the basic skills level for the construction cluster. It focuses on wood structural framing and contains 20 units: (1) occupational information; (2) blueprint reading; (3) using leveling instruments and laying out building lines; (4)…

  6. Cluster formation restricts dynamic nuclear polarization of xenon in solid mixtures.

    Science.gov (United States)

    Kuzma, N N; Pourfathi, M; Kara, H; Manasseh, P; Ghosh, R K; Ardenkjaer-Larsen, J H; Kadlecek, S J; Rizi, R R

    2012-09-14

    During dynamic nuclear polarization (DNP) at 1.5 K and 5 T, (129)Xe nuclear magnetic resonance (NMR) spectra of a homogeneous xenon/1-propanol/trityl-radical solid mixture exhibit a single peak, broadened by (1)H neighbors. A second peak appears upon annealing for several hours at 125 K. Its characteristic width and chemical shift indicate the presence of spontaneously formed pure Xe clusters. Microwave irradiation at the appropriate frequencies can bring both peaks to either positive or negative polarization. The peculiar time evolution of (129)Xe polarization in pure Xe clusters during DNP can be modelled as an interplay of spin diffusion and T(1) relaxation. Our simple spherical-cluster model offers a sensitive tool to evaluate major DNP parameters in situ, revealing a severe spin-diffusion bottleneck at the cluster boundaries and a significant sample overheating due to microwave irradiation. Subsequent DNP system modifications designed to reduce the overheating resulted in four-fold increase of (129)Xe polarization, from 5.3% to 21%.

  7. Spin polarized tunnelling investigation of nanometre Co clusters by means of a Ni bulk tip

    International Nuclear Information System (INIS)

    Rastei, M V; Bucher, J P

    2006-01-01

    A massive Ni tip is used in spin polarized scanning tunnelling microscopy (SP STM) to explore the magnetization state of nanometre Co clusters, self-organized on the Au(111) surface. Constant current STM images taken at 4.6 K show a bimodal distribution of the cluster heights, accounting for the spin polarization of the STM junction. The spin polarization of the tunnel junction as a function of the bias voltage is found to depend on the local density of states of the sample examined. Changing the vacuum barrier parameters by bringing the tip closer to the surface leads to a reduction in the tunnelling magnetoresistance that may be attributed to spin flip effects. (letter to the editor)

  8. Structural properties of small rhodium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Soon, Yee Yeen; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

    2015-04-24

    We report a systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature.

  9. Polarization of Sunyaev-Zel'dovich signal due to electron pressure anisotropy in galaxy clusters

    Science.gov (United States)

    Khabibullin, I.; Komarov, S.; Churazov, E.; Schekochihin, A.

    2018-02-01

    We describe polarization of the Sunyaev-Zel'dovich (SZ) effect associated with electron pressure anisotropy likely present in the intracluster medium (ICM). The ICM is an astrophysical example of a weakly collisional plasma where the Larmor frequencies of charged particles greatly exceed their collision frequencies. This permits formation of pressure anisotropies, driven by evolving magnetic fields via adiabatic invariance, or by heat fluxes. SZ polarization arises in the process of Compton scattering of the cosmic microwave background (CMB) photons off the thermal ICM electrons due to the difference in the characteristic thermal velocities of the electrons along two mutually orthogonal directions in the sky plane. The signal scales linearly with the optical depth of the region containing large-scale correlated anisotropy, and with the degree of anisotropy itself. It has the same spectral dependence as the polarization induced by cluster motion with respect to the CMB frame (kinematic SZ effect polarization), but can be distinguished by its spatial pattern. For the illustrative case of a galaxy cluster with a cold front, where electron transport is mediated by Coulomb collisions, we estimate the CMB polarization degree at the level of 10-8 (˜10 nK). An increase of the effective electron collisionality due to plasma instabilities will reduce the effect. Such polarization, therefore, may be an independent probe of the electron collisionality in the ICM, which is one of the key properties of a high-β weakly collisional plasma from the point of view of both astrophysics and plasma theory.

  10. Space Structure and Clustering of Categorical Data.

    Science.gov (United States)

    Qian, Yuhua; Li, Feijiang; Liang, Jiye; Liu, Bing; Dang, Chuangyin

    2016-10-01

    Learning from categorical data plays a fundamental role in such areas as pattern recognition, machine learning, data mining, and knowledge discovery. To effectively discover the group structure inherent in a set of categorical objects, many categorical clustering algorithms have been developed in the literature, among which k -modes-type algorithms are very representative because of their good performance. Nevertheless, there is still much room for improving their clustering performance in comparison with the clustering algorithms for the numeric data. This may arise from the fact that the categorical data lack a clear space structure as that of the numeric data. To address this issue, we propose, in this paper, a novel data-representation scheme for the categorical data, which maps a set of categorical objects into a Euclidean space. Based on the data-representation scheme, a general framework for space structure based categorical clustering algorithms (SBC) is designed. This framework together with the applications of two kinds of dissimilarities leads two versions of the SBC-type algorithms. To verify the performance of the SBC-type algorithms, we employ as references four representative algorithms of the k -modes-type algorithms. Experiments show that the proposed SBC-type algorithms significantly outperform the k -modes-type algorithms.

  11. Star Cluster Structure from Hierarchical Star Formation

    Science.gov (United States)

    Grudic, Michael; Hopkins, Philip; Murray, Norman; Lamberts, Astrid; Guszejnov, David; Schmitz, Denise; Boylan-Kolchin, Michael

    2018-01-01

    Young massive star clusters (YMCs) spanning 104-108 M⊙ in mass generally have similar radial surface density profiles, with an outer power-law index typically between -2 and -3. This similarity suggests that they are shaped by scale-free physics at formation. Recent multi-physics MHD simulations of YMC formation have also produced populations of YMCs with this type of surface density profile, allowing us to narrow down the physics necessary to form a YMC with properties as observed. We show that the shallow density profiles of YMCs are a natural result of phase-space mixing that occurs as they assemble from the clumpy, hierarchically-clustered configuration imprinted by the star formation process. We develop physical intuition for this process via analytic arguments and collisionless N-body experiments, elucidating the connection between star formation physics and star cluster structure. This has implications for the early-time structure and evolution of proto-globular clusters, and prospects for simulating their formation in the FIRE cosmological zoom-in simulations.

  12. Effect of spin polarization on the structural properties and bond ...

    Indian Academy of Sciences (India)

    coupled to semi-empirical hardness theory proved effective in hardness prediction for the metal borides which agree well with the experimental values. These results would help to gain insight into the spin-polarized effect on the structural and bond hardness. Keywords. Iron boride; DFT; spin polarized; critical pressure; ...

  13. Storage of polarization-encoded cluster states in an atomic system

    Science.gov (United States)

    Yuan, Chun-Hua; Chen, Li-Qing; Zhang, Weiping

    2009-05-01

    We present a scheme for entanglement of macroscopic atomic ensembles which are four spatially separate regions of an atomic cloud using cluster-correlated beams. We show that the cluster-type polarization-encoded entanglement could be mapped onto the long-lived collective ground state of the atomic ensembles, and the stored entanglement could be retrieved based on the technique of electromagnetically induced transparency. We also discuss the efficiency of, the lifetime of, and some quantitative restrictions to the proposed quantum memory.

  14. Cluster observations of a structured magnetospheric cusp

    Directory of Open Access Journals (Sweden)

    N. Balan

    2006-05-01

    Full Text Available On 18 April 2002 the Cluster spacecraft crossed through the northern outer magnetospheric cusp region during 16:25-17:55 UT when the solar wind dynamic pressure was rather low (<2 nPa and IMF Bz was more negative than IMF By. The Cluster data from the FGM, CIS, PEACE, EFW, WHISPER and STAFF instruments reveal that the cusp is structured with three anti-sunward ion flow events of durations ≈1.5, 17.5 and 19.0 min, with bulk plasma flow roughly parallel to the magnetopause toward north. The ion and electron densities within the events are much greater than those outside. The zonal electric field in the ion flow events turns eastward as expected from V×B effect. The sharp inward boundaries of the ion flow events cross the four spacecraft in one time sequence, and the outward boundaries of the events cross the spacecraft in the reverse time sequence. The observations studied using magnetosphere and magnetopause models suggest that the structured cusp is a temporal feature that arises due to three inward and outward movements of the magnetopause by about 1.5RE so that Cluster, while crossing through the cusp, happened to be in the magnetosheath (ion flow event and cusp alternately. The magnetopause moved due to the changes in the solar wind dynamic pressure by up to 100%.

  15. The structure of small metal clusters

    Science.gov (United States)

    Bauschlicher, C. W., Jr.; Pettersson, L. G. M.

    1986-01-01

    One metal atom surrounded by its 12 nearest neighbors is considered for both D(3d) (face-centered cubic-like) and D(3h) (hexagonal close-packed-like) geometries. For Al and Be, the neutral cluster and the positive and negative ions are considered for idealized (all bonds equal) and distorted geometries. The D(3d) geometry is found to be the lowest for Be13, while the D(3h) geometry is lower for Al13. This is the reverse of what is expected based upon the bulk metal structures, Be(hcp) and Al(fcc). Al13 is found to have only small distortions, while Be13 shows large distortions for both the D(3d) and D(3h) geometries. The ions have geometries which are similar to those found for the neutral systems. Both all-electron and effective core potential calculations were carried out on the X13 clusters; the agreement is very good.

  16. Alpha cluster structure in 16O

    International Nuclear Information System (INIS)

    Dias Rodrigueres, M.R.; Borello-Lewin, T.; Miyake, H.; Duarte, J.L.M.; Lima Rodrigues, C.; De Souza, M.A.; Horodynski-Matsushigue, L.B.; Neto de Faria, P.; Cappuzzello, F.; Nicolosi, D.; Bondi, M.; Carbone, D.; Tropea, S.; Cavallaro, M.; Cunsolo, A.; Agodi, C.; De Napoli, M.; Foti, A.; Ukita, G.M.

    2014-01-01

    The main purpose of the present work is the investigation of the α-cluster phenomenon in 16 O. The 12 C( 6 Li,d) 16 O reaction was measured at a bombarding energy of 25.5 MeV employing the Sao Paulo Pelletron-Enge-Spectrograph facility and the nuclear emulsion detection technique. Resonant states around 4α threshold were measured and an energy resolution of 15 keV has allowed us to define states that were previously unresolved. The angular distributions of the absolute cross sections were determined in a range of 4-40 degrees in the center of mass system. The upper limit for the resonance widths was obtained, indicating that the α cluster structure information in this region should be revised. (authors)

  17. Enhanced polarization of (11–22) semi-polar InGaN nanorod array structure

    Energy Technology Data Exchange (ETDEWEB)

    Athanasiou, M.; Smith, R. M.; Hou, Y.; Zhang, Y.; Gong, Y.; Wang, T., E-mail: t.wang@sheffield.ac.uk [Department of Electronic and Electrical Engineering, University of Sheffield, Mappin Street, Sheffield S1 3JD (United Kingdom)

    2015-10-05

    By means of a cost effective nanosphere lithography technique, an InGaN/GaN multiple quantum well structure grown on (11–22) semipolar GaN has been fabricated into two dimensional nanorod arrays which form a photonic crystal (PhC) structure. Such a PhC structure demonstrates not only significantly increased emission intensity, but also an enhanced polarization ratio of the emission. This is due to an effective inhibition of the emission in slab modes and then redistribution to the vertical direction, thus minimizing the light scattering processes that lead to randomizing of the optical polarization. The PhC structure is designed based on a standard finite-difference-time-domain simulation, and then optically confirmed by detailed time-resolved photoluminescence measurements. The results presented pave the way for the fabrication of semipolar InGaN/GaN based emitters with both high efficiency and highly polarized emission.

  18. Enhanced polarization of (11–22) semi-polar InGaN nanorod array structure

    International Nuclear Information System (INIS)

    Athanasiou, M.; Smith, R. M.; Hou, Y.; Zhang, Y.; Gong, Y.; Wang, T.

    2015-01-01

    By means of a cost effective nanosphere lithography technique, an InGaN/GaN multiple quantum well structure grown on (11–22) semipolar GaN has been fabricated into two dimensional nanorod arrays which form a photonic crystal (PhC) structure. Such a PhC structure demonstrates not only significantly increased emission intensity, but also an enhanced polarization ratio of the emission. This is due to an effective inhibition of the emission in slab modes and then redistribution to the vertical direction, thus minimizing the light scattering processes that lead to randomizing of the optical polarization. The PhC structure is designed based on a standard finite-difference-time-domain simulation, and then optically confirmed by detailed time-resolved photoluminescence measurements. The results presented pave the way for the fabrication of semipolar InGaN/GaN based emitters with both high efficiency and highly polarized emission

  19. Ground-state structures of Hafnium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technoloty, Multimedia University, Melaca Campus, 75450 Melaka (Malaysia)

    2015-04-24

    Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.

  20. Inferring hierarchical clustering structures by deterministic annealing

    International Nuclear Information System (INIS)

    Hofmann, T.; Buhmann, J.M.

    1996-01-01

    The unsupervised detection of hierarchical structures is a major topic in unsupervised learning and one of the key questions in data analysis and representation. We propose a novel algorithm for the problem of learning decision trees for data clustering and related problems. In contrast to many other methods based on successive tree growing and pruning, we propose an objective function for tree evaluation and we derive a non-greedy technique for tree growing. Applying the principles of maximum entropy and minimum cross entropy, a deterministic annealing algorithm is derived in a meanfield approximation. This technique allows us to canonically superimpose tree structures and to fit parameters to averaged or open-quote fuzzified close-quote trees

  1. K-nearest uphill clustering in the protein structure space

    KAUST Repository

    Cui, Xuefeng

    2016-08-26

    The protein structure classification problem, which is to assign a protein structure to a cluster of similar proteins, is one of the most fundamental problems in the construction and application of the protein structure space. Early manually curated protein structure classifications (e.g., SCOP and CATH) are very successful, but recently suffer the slow updating problem because of the increased throughput of newly solved protein structures. Thus, fully automatic methods to cluster proteins in the protein structure space have been designed and developed. In this study, we observed that the SCOP superfamilies are highly consistent with clustering trees representing hierarchical clustering procedures, but the tree cutting is very challenging and becomes the bottleneck of clustering accuracy. To overcome this challenge, we proposed a novel density-based K-nearest uphill clustering method that effectively eliminates noisy pairwise protein structure similarities and identifies density peaks as cluster centers. Specifically, the density peaks are identified based on K-nearest uphills (i.e., proteins with higher densities) and K-nearest neighbors. To our knowledge, this is the first attempt to apply and develop density-based clustering methods in the protein structure space. Our results show that our density-based clustering method outperforms the state-of-the-art clustering methods previously applied to the problem. Moreover, we observed that computational methods and human experts could produce highly similar clusters at high precision values, while computational methods also suggest to split some large superfamilies into smaller clusters. © 2016 Elsevier B.V.

  2. Polarity classification using structure-based vector representations of text

    NARCIS (Netherlands)

    Hogenboom, Alexander; Frasincar, Flavius; de Jong, Franciska M.G.; Kaymak, Uzay

    The exploitation of structural aspects of content is becoming increasingly popular in rule-based polarity classification systems. Such systems typically weight the sentiment conveyed by text segments in accordance with these segments' roles in the structure of a text, as identified by deep

  3. Aggregation kinetics and structure of cryoimmunoglobulins clusters

    CERN Document Server

    De Spirito, M; Bassi, F A; Di Stasio, E; Giardina, B; Arcovito, G

    2002-01-01

    Cryoimmunoglobulins are pathological antibodies characterized by a temperature-dependent reversible insolubility. Rheumatoid factors (RF) are immunoglobulins possessing anti-immunoglobulin activity and usually consist of an IgM antibody that recognizes IgG as antigen. These proteins are present in sera of patients affected by a large variety of different pathologies, such as HCV infection, neoplastic and autoimmune diseases. Aggregation and precipitation of cryoimmunoglobulins, leading to vasculiti, are physical phenomena behind such pathologies. A deep knowledge of the physico-chemical mechanisms regulating such phenomena plays a fundamental role in biological and clinical applications. In this work, a preliminary investigation of the aggregation kinetics and of the final macro- molecular structure of the aggregates is presented. Through static light scattering techniques, the gyration radius R/sub g/ and the fractal dimension D/sub m/ of the growing clusters have been determined. However, while the initial ...

  4. Implications of the circumpolar genetic structure of polar bears for their conservation in a rapidly warming Arctic.

    Science.gov (United States)

    Peacock, Elizabeth; Sonsthagen, Sarah A; Obbard, Martyn E; Boltunov, Andrei; Regehr, Eric V; Ovsyanikov, Nikita; Aars, Jon; Atkinson, Stephen N; Sage, George K; Hope, Andrew G; Zeyl, Eve; Bachmann, Lutz; Ehrich, Dorothee; Scribner, Kim T; Amstrup, Steven C; Belikov, Stanislav; Born, Erik W; Derocher, Andrew E; Stirling, Ian; Taylor, Mitchell K; Wiig, Øystein; Paetkau, David; Talbot, Sandra L

    2015-01-01

    We provide an expansive analysis of polar bear (Ursus maritimus) circumpolar genetic variation during the last two decades of decline in their sea-ice habitat. We sought to evaluate whether their genetic diversity and structure have changed over this period of habitat decline, how their current genetic patterns compare with past patterns, and how genetic demography changed with ancient fluctuations in climate. Characterizing their circumpolar genetic structure using microsatellite data, we defined four clusters that largely correspond to current ecological and oceanographic factors: Eastern Polar Basin, Western Polar Basin, Canadian Archipelago and Southern Canada. We document evidence for recent (ca. last 1-3 generations) directional gene flow from Southern Canada and the Eastern Polar Basin towards the Canadian Archipelago, an area hypothesized to be a future refugium for polar bears as climate-induced habitat decline continues. Our data provide empirical evidence in support of this hypothesis. The direction of current gene flow differs from earlier patterns of gene flow in the Holocene. From analyses of mitochondrial DNA, the Canadian Archipelago cluster and the Barents Sea subpopulation within the Eastern Polar Basin cluster did not show signals of population expansion, suggesting these areas may have served also as past interglacial refugia. Mismatch analyses of mitochondrial DNA data from polar and the paraphyletic brown bear (U. arctos) uncovered offset signals in timing of population expansion between the two species, that are attributed to differential demographic responses to past climate cycling. Mitogenomic structure of polar bears was shallow and developed recently, in contrast to the multiple clades of brown bears. We found no genetic signatures of recent hybridization between the species in our large, circumpolar sample, suggesting that recently observed hybrids represent localized events. Documenting changes in subpopulation connectivity will allow

  5. Implications of the circumpolar genetic structure of polar bears for their conservation in a rapidly warming Arctic

    Science.gov (United States)

    Peacock, Elizabeth; Sonsthagen, Sarah A.; Obbard, Martyn E.; Boltunov, Andrei N.; Regehr, Eric V.; Ovsyanikov, Nikita; Aars, Jon; Atkinson, Stephen N.; Sage, George K.; Hope, Andrew G.; Zeyl, Eve; Bachmann, Lutz; Ehrich, Dorothee; Scribner, Kim T.; Amstrup, Steven C.; Belikov, Stanislav; Born, Erik W.; Derocher, Andrew E.; Stirling, Ian; Taylor, Mitchell K.; Wiig, Øystein; Paetkau, David; Talbot, Sandra L.

    2015-01-01

    We provide an expansive analysis of polar bear (Ursus maritimus) circumpolar genetic variation during the last two decades of decline in their sea-ice habitat. We sought to evaluate whether their genetic diversity and structure have changed over this period of habitat decline, how their current genetic patterns compare with past patterns, and how genetic demography changed with ancient fluctuations in climate. Characterizing their circumpolar genetic structure using microsatellite data, we defined four clusters that largely correspond to current ecological and oceanographic factors: Eastern Polar Basin, Western Polar Basin, Canadian Archipelago and Southern Canada. We document evidence for recent (ca. last 1–3 generations) directional gene flow from Southern Canada and the Eastern Polar Basin towards the Canadian Archipelago, an area hypothesized to be a future refugium for polar bears as climate-induced habitat decline continues. Our data provide empirical evidence in support of this hypothesis. The direction of current gene flow differs from earlier patterns of gene flow in the Holocene. From analyses of mitochondrial DNA, the Canadian Archipelago cluster and the Barents Sea subpopulation within the Eastern Polar Basin cluster did not show signals of population expansion, suggesting these areas may have served also as past interglacial refugia. Mismatch analyses of mitochondrial DNA data from polar and the paraphyletic brown bear (U. arctos) uncovered offset signals in timing of population expansion between the two species, that are attributed to differential demographic responses to past climate cycling. Mitogenomic structure of polar bears was shallow and developed recently, in contrast to the multiple clades of brown bears. We found no genetic signatures of recent hybridization between the species in our large, circumpolar sample, suggesting that recently observed hybrids represent localized events. Documenting changes in subpopulation connectivity will

  6. Implications of the circumpolar genetic structure of polar bears for their conservation in a rapidly warming Arctic.

    Directory of Open Access Journals (Sweden)

    Elizabeth Peacock

    Full Text Available We provide an expansive analysis of polar bear (Ursus maritimus circumpolar genetic variation during the last two decades of decline in their sea-ice habitat. We sought to evaluate whether their genetic diversity and structure have changed over this period of habitat decline, how their current genetic patterns compare with past patterns, and how genetic demography changed with ancient fluctuations in climate. Characterizing their circumpolar genetic structure using microsatellite data, we defined four clusters that largely correspond to current ecological and oceanographic factors: Eastern Polar Basin, Western Polar Basin, Canadian Archipelago and Southern Canada. We document evidence for recent (ca. last 1-3 generations directional gene flow from Southern Canada and the Eastern Polar Basin towards the Canadian Archipelago, an area hypothesized to be a future refugium for polar bears as climate-induced habitat decline continues. Our data provide empirical evidence in support of this hypothesis. The direction of current gene flow differs from earlier patterns of gene flow in the Holocene. From analyses of mitochondrial DNA, the Canadian Archipelago cluster and the Barents Sea subpopulation within the Eastern Polar Basin cluster did not show signals of population expansion, suggesting these areas may have served also as past interglacial refugia. Mismatch analyses of mitochondrial DNA data from polar and the paraphyletic brown bear (U. arctos uncovered offset signals in timing of population expansion between the two species, that are attributed to differential demographic responses to past climate cycling. Mitogenomic structure of polar bears was shallow and developed recently, in contrast to the multiple clades of brown bears. We found no genetic signatures of recent hybridization between the species in our large, circumpolar sample, suggesting that recently observed hybrids represent localized events. Documenting changes in subpopulation

  7. Diffraction of polarized light on periodic structures

    International Nuclear Information System (INIS)

    Bukanina, V; Divakov, D; Tyutyunnik, A; Hohlov, A

    2012-01-01

    Periodic structures as photonic crystals are widely used in modern laser devices, communication technologies and for creating various beam splitters and filters. Diffraction gratings are applied for creating 3D television sets, DVD and Blu-ray drives and reflective structures (Berkley mirror). It is important to simulate diffraction on such structures to design optical systems with predetermined properties based on photonic crystals and diffraction gratings. Methods of simulating diffraction on periodic structures uses theory of Floquet-Bloch and rigorous coupled-wave analysis (RCWA). Current work is dedicated to analysis of photonic band gaps and simulating diffraction on one-dimensional binary diffraction grating using RCWA. The Maxwell's equations for isotropic media and constitutive relations based on the cgs system were used as a model.

  8. Structure based alignment and clustering of proteins (STRALCP)

    Science.gov (United States)

    Zemla, Adam T.; Zhou, Carol E.; Smith, Jason R.; Lam, Marisa W.

    2013-06-18

    Disclosed are computational methods of clustering a set of protein structures based on local and pair-wise global similarity values. Pair-wise local and global similarity values are generated based on pair-wise structural alignments for each protein in the set of protein structures. Initially, the protein structures are clustered based on pair-wise local similarity values. The protein structures are then clustered based on pair-wise global similarity values. For each given cluster both a representative structure and spans of conserved residues are identified. The representative protein structure is used to assign newly-solved protein structures to a group. The spans are used to characterize conservation and assign a "structural footprint" to the cluster.

  9. Structure in the interstellar polarization curve and the nature of the polarizing grains

    International Nuclear Information System (INIS)

    Wolstencroft, R.D.; Smith, R.J.

    1984-01-01

    At this workshop the emphasis is on divining the nature of the interstellar grains by using infrared spectral features as the principal diagnostic. Nevertheless other approaches are also contributing to an understanding of the grains and deserve some attention. This paper describes the structure recently found in the interstellar polarization curve, and discusses its relation to the structure seen in the extinction curve and the nature of the grains producing the spectral features. (author)

  10. Structural domain walls in polar hexagonal manganites

    Science.gov (United States)

    Kumagai, Yu

    2014-03-01

    The domain structure in the multiferroic hexagonal manganites is currently intensely investigated, motivated by the observation of intriguing sixfold topological defects at their meeting points [Choi, T. et al,. Nature Mater. 9, 253 (2010).] and nanoscale electrical conductivity at the domain walls [Wu, W. et al., Phys. Rev. Lett. 108, 077203 (2012).; Meier, D. et al., Nature Mater. 11, 284 (2012).], as well as reports of coupling between ferroelectricity, magnetism and structural antiphase domains [Geng, Y. et al., Nano Lett. 12, 6055 (2012).]. The detailed structure of the domain walls, as well as the origin of such couplings, however, was previously not fully understood. In the present study, we have used first-principles density functional theory to calculate the structure and properties of the low-energy structural domain walls in the hexagonal manganites [Kumagai, Y. and Spaldin, N. A., Nature Commun. 4, 1540 (2013).]. We find that the lowest energy domain walls are atomically sharp, with {210}orientation, explaining the orientation of recently observed stripe domains and suggesting their topological protection [Chae, S. C. et al., Phys. Rev. Lett. 108, 167603 (2012).]. We also explain why ferroelectric domain walls are always simultaneously antiphase walls, propose a mechanism for ferroelectric switching through domain-wall motion, and suggest an atomistic structure for the cores of the sixfold topological defects. This work was supported by ETH Zurich, the European Research Council FP7 Advanced Grants program me (grant number 291151), the JSPS Postdoctoral Fellowships for Research Abroad, and the MEXT Elements Strategy Initiative to Form Core Research Center TIES.

  11. Linearly Polarized IR Spectroscopy Theory and Applications for Structural Analysis

    CERN Document Server

    Kolev, Tsonko

    2011-01-01

    A technique that is useful in the study of pharmaceutical products and biological molecules, polarization IR spectroscopy has undergone continuous development since it first emerged almost 100 years ago. Capturing the state of the science as it exists today, "Linearly Polarized IR Spectroscopy: Theory and Applications for Structural Analysis" demonstrates how the technique can be properly utilized to obtain important information about the structure and spectral properties of oriented compounds. The book starts with the theoretical basis of linear-dichroic infrared (IR-LD) spectroscop

  12. Structural and physicochemical properties of polar lipids from thermophilic archaea.

    Science.gov (United States)

    Ulrih, Natasa Poklar; Gmajner, Dejan; Raspor, Peter

    2009-08-01

    The essential general features required for lipid membranes of extremophilic archaea to fulfill biological functions are that they are in the liquid crystalline phase and have extremely low permeability of solutes that is much less temperature sensitive due to a lack of lipid-phase transition and highly branched isoprenoid chains. Many accumulated data indicate that the organism's response to extremely low pH is the opposite of that to high temperature. The high temperature adaptation does not require the tetraether lipids, while the adaptation of thermophiles to acidic environment requires the tetraether polar lipids. The presence of cyclopentane rings and the role of polar heads are not so straightforward regarding the correlations between fluidity and permeability of the lipid membrane. Due to the unique lipid structures and properties of archaeal lipids, they are a valuable resource in the development of novel biotechnological processes. This microreview focuses primarily on structural and physicochemical properties of polar lipids of (hyper)thermophilic archaea.

  13. What can we learn from polarized structure function data?

    CERN Document Server

    Ball, Richard D.; Altarelli, Guido; Forte, Stefano; Ball, Richard D.; Ridolfi, Giovanni; Altarelli, Guido; Forte, Stefano

    1997-04-20

    We summarise the perturbative QCD analysis of the structure function data for g_1 from longitudinally polarized deep inelastic scattering from proton, deuteron and neutron targets, with particular emphasis on testing sum rules, determining helicity fractions, and extracting the strong coupling from both scaling violations and the Bjorken sum rule.

  14. Circumpolar Genetic Structure and Recent Gene Flow of Polar Bears: A Reanalysis.

    Science.gov (United States)

    Malenfant, René M; Davis, Corey S; Cullingham, Catherine I; Coltman, David W

    2016-01-01

    Recently, an extensive study of 2,748 polar bears (Ursus maritimus) from across their circumpolar range was published in PLOS ONE, which used microsatellites and mitochondrial haplotypes to apparently show altered population structure and a dramatic change in directional gene flow towards the Canadian Archipelago-an area believed to be a future refugium for polar bears as their southernmost habitats decline under climate change. Although this study represents a major international collaborative effort and promised to be a baseline for future genetics work, methodological shortcomings and errors of interpretation undermine some of the study's main conclusions. Here, we present a reanalysis of this data in which we address some of these issues, including: (1) highly unbalanced sample sizes and large amounts of systematically missing data; (2) incorrect calculation of FST and of significance levels; (3) misleading estimates of recent gene flow resulting from non-convergence of the program BayesAss. In contrast to the original findings, in our reanalysis we find six genetic clusters of polar bears worldwide: the Hudson Bay Complex, the Western and Eastern Canadian Arctic Archipelago, the Western and Eastern Polar Basin, and-importantly-we reconfirm the presence of a unique and possibly endangered cluster of bears in Norwegian Bay near Canada's expected last sea-ice refugium. Although polar bears' abundance, distribution, and population structure will certainly be negatively affected by ongoing-and increasingly rapid-loss of Arctic sea ice, these genetic data provide no evidence of strong directional gene flow in response to recent climate change.

  15. Circumpolar Genetic Structure and Recent Gene Flow of Polar Bears: A Reanalysis.

    Directory of Open Access Journals (Sweden)

    René M Malenfant

    Full Text Available Recently, an extensive study of 2,748 polar bears (Ursus maritimus from across their circumpolar range was published in PLOS ONE, which used microsatellites and mitochondrial haplotypes to apparently show altered population structure and a dramatic change in directional gene flow towards the Canadian Archipelago-an area believed to be a future refugium for polar bears as their southernmost habitats decline under climate change. Although this study represents a major international collaborative effort and promised to be a baseline for future genetics work, methodological shortcomings and errors of interpretation undermine some of the study's main conclusions. Here, we present a reanalysis of this data in which we address some of these issues, including: (1 highly unbalanced sample sizes and large amounts of systematically missing data; (2 incorrect calculation of FST and of significance levels; (3 misleading estimates of recent gene flow resulting from non-convergence of the program BayesAss. In contrast to the original findings, in our reanalysis we find six genetic clusters of polar bears worldwide: the Hudson Bay Complex, the Western and Eastern Canadian Arctic Archipelago, the Western and Eastern Polar Basin, and-importantly-we reconfirm the presence of a unique and possibly endangered cluster of bears in Norwegian Bay near Canada's expected last sea-ice refugium. Although polar bears' abundance, distribution, and population structure will certainly be negatively affected by ongoing-and increasingly rapid-loss of Arctic sea ice, these genetic data provide no evidence of strong directional gene flow in response to recent climate change.

  16. Polar cap arcs from the magnetosphere to the ionosphere: kinetic modelling and observations by Cluster and TIMED

    Directory of Open Access Journals (Sweden)

    R. Maggiolo

    2012-02-01

    Full Text Available On 1 April 2004 the GUVI imager onboard the TIMED spacecraft spots an isolated and elongated polar cap arc. About 20 min later, the Cluster satellites detect an isolated upflowing ion beam above the polar cap. Cluster observations show that the ions are accelerated upward by a quasi-stationary electric field. The field-aligned potential drop is estimated to about 700 V and the upflowing ions are accompanied by a tenuous population of isotropic protons with a temperature of about 500 eV. The magnetic footpoints of the ion outflows observed by Cluster are situated in the prolongation of the polar cap arc observed by TIMED GUVI. The upflowing ion beam and the polar cap arc may be different signatures of the same phenomenon, as suggested by a recent statistical study of polar cap ion beams using Cluster data. We use Cluster observations at high altitude as input to a quasi-stationary magnetosphere-ionosphere (MI coupling model. Using a Knight-type current-voltage relationship and the current continuity at the topside ionosphere, the model computes the energy spectrum of precipitating electrons at the top of the ionosphere corresponding to the generator electric field observed by Cluster. The MI coupling model provides a field-aligned potential drop in agreement with Cluster observations of upflowing ions and a spatial scale of the polar cap arc consistent with the optical observations by TIMED. The computed energy spectrum of the precipitating electrons is used as input to the Trans4 ionospheric transport code. This 1-D model, based on Boltzmann's kinetic formalism, takes into account ionospheric processes such as photoionization and electron/proton precipitation, and computes the optical and UV emissions due to precipitating electrons. The emission rates provided by the Trans4 code are compared to the optical observations by TIMED. They are similar in size and intensity. Data and modelling results are consistent with the scenario of quasi

  17. TE-polarized graphene modes sustained by photonic crystal structures.

    Science.gov (United States)

    Degli-Eredi, I; Sipe, J E; Vermeulen, N

    2015-05-01

    We present the design of a supporting photonic crystal structure that would allow for the excitation of the predicted transverse electric (TE) polarized excitation in a single layer of graphene. We show that it is possible to measure this excitation at room temperature, and that adding an extra layer of dielectric material on top of the structure would further facilitate the experimental observation of the graphene mode.

  18. Packing of protein structures in clusters with magic numbers

    DEFF Research Database (Denmark)

    Lindgård, Per-Anker; Bohr, Henrik

    1997-01-01

    of clusters containing magic numbers of secondary structures and multipla of these cluster. A scheme for the relation between the sequence information and the native fold is given. We have performed a statistical analysis of available protein structures and found agreement with the predicted preferred...

  19. Assessing polar bear (Ursus maritimus) population structure in the Hudson Bay region using SNPs.

    Science.gov (United States)

    Viengkone, Michelle; Derocher, Andrew Edward; Richardson, Evan Shaun; Malenfant, René Michael; Miller, Joshua Moses; Obbard, Martyn E; Dyck, Markus G; Lunn, Nick J; Sahanatien, Vicki; Davis, Corey S

    2016-12-01

    Defining subpopulations using genetics has traditionally used data from microsatellite markers to investigate population structure; however, single-nucleotide polymorphisms (SNPs) have emerged as a tool for detection of fine-scale structure. In Hudson Bay, Canada, three polar bear ( Ursus maritimus ) subpopulations (Foxe Basin (FB), Southern Hudson Bay (SH), and Western Hudson Bay (WH)) have been delineated based on mark-recapture studies, radiotelemetry and satellite telemetry, return of marked animals in the subsistence harvest, and population genetics using microsatellites. We used SNPs to detect fine-scale population structure in polar bears from the Hudson Bay region and compared our results to the current designations using 414 individuals genotyped at 2,603 SNPs. Analyses based on discriminant analysis of principal components (DAPC) and STRUCTURE support the presence of four genetic clusters: (i) Western-including individuals sampled in WH, SH (excluding Akimiski Island in James Bay), and southern FB (south of Southampton Island); (ii) Northern-individuals sampled in northern FB (Baffin Island) and Davis Strait (DS) (Labrador coast); (iii) Southeast-individuals from SH (Akimiski Island in James Bay); and (iv) Northeast-individuals from DS (Baffin Island). Population structure differed from microsatellite studies and current management designations demonstrating the value of using SNPs for fine-scale population delineation in polar bears.

  20. Quantum cluster algebra structures on quantum nilpotent algebras

    CERN Document Server

    Goodearl, K R

    2017-01-01

    All algebras in a very large, axiomatically defined class of quantum nilpotent algebras are proved to possess quantum cluster algebra structures under mild conditions. Furthermore, it is shown that these quantum cluster algebras always equal the corresponding upper quantum cluster algebras. Previous approaches to these problems for the construction of (quantum) cluster algebra structures on (quantized) coordinate rings arising in Lie theory were done on a case by case basis relying on the combinatorics of each concrete family. The results of the paper have a broad range of applications to these problems, including the construction of quantum cluster algebra structures on quantum unipotent groups and quantum double Bruhat cells (the Berenstein-Zelevinsky conjecture), and treat these problems from a unified perspective. All such applications also establish equality between the constructed quantum cluster algebras and their upper counterparts.

  1. Local magnetic structure determination using polarized neutron holography

    Science.gov (United States)

    Szakál, Alex; Markó, Márton; Cser, László

    2015-05-01

    A unique and important property of the neutron is that it possesses magnetic moment. This property is widely used for determination of magnetic structure of crystalline samples observing the magnetic components of the diffraction peaks. Investigations of diffraction patterns give information only about the averaged structure of a crystal but for discovering of local spin arrangement around a specific (e.g., impurity) nucleus remains still a challenging problem. Neutron holography is a useful tool to investigate the local structure around a specific nucleus embedded in a crystal lattice. The method has been successfully applied experimentally in several cases using non-magnetic short range interaction of the neutron and the nucleus. A mathematical model of the hologram using interaction between magnetic moment of the atom and the neutron spin for polarized neutron holography is provided. Validity of a polarized neutron holographic experiment is demonstrated by applying the proposed method on model systems.

  2. Local magnetic structure determination using polarized neutron holography

    International Nuclear Information System (INIS)

    Szakál, Alex; Markó, Márton; Cser, László

    2015-01-01

    A unique and important property of the neutron is that it possesses magnetic moment. This property is widely used for determination of magnetic structure of crystalline samples observing the magnetic components of the diffraction peaks. Investigations of diffraction patterns give information only about the averaged structure of a crystal but for discovering of local spin arrangement around a specific (e.g., impurity) nucleus remains still a challenging problem. Neutron holography is a useful tool to investigate the local structure around a specific nucleus embedded in a crystal lattice. The method has been successfully applied experimentally in several cases using non-magnetic short range interaction of the neutron and the nucleus. A mathematical model of the hologram using interaction between magnetic moment of the atom and the neutron spin for polarized neutron holography is provided. Validity of a polarized neutron holographic experiment is demonstrated by applying the proposed method on model systems

  3. Polarity Control and Growth of Lateral Polarity Structures in AlN

    Science.gov (United States)

    2013-05-10

    AlN, lateral polar structures, metal organic chemical vapor deposition Ronny Kirste, Seiji Mita , Lindsay Hussey, Marc Hoffmann, Wei Guo, Isaac Bryan...structures in AlN Ronny Kirste,1 Seiji Mita ,2 Lindsay Hussey,1 Marc P. Hoffmann,1 Wei Guo,1 Isaac Bryan,1 Zachary Bryan,1 James Tweedie,1 Jinqiao Xie,2...and H. X. Jiang, Appl. Phys. Lett. 89(21), 213510–213513 (2006). 2N. Dietz, M. Alevli, R. Atalay, G. Durkaya, R. Collazo, J. Tweedie, S. Mita , and Z

  4. Geometric structures of Gen (n=34-39) clusters

    Science.gov (United States)

    Qin, Wei; Lu, Wen-Cai; Zang, Qing-Jun; Zhao, Li-Zhen; Chen, Guang-Ju; Wang, C. Z.; Ho, K. M.

    2010-06-01

    The structures of Gen (n=34-39) clusters were searched by a genetic algorithm using a tight-binding interatomic potential. First-principles calculations based on density functional theory were performed to further identify the lowest-energy structures. The calculated results show that Gen (n=34-39) clusters favor prolate or Y-shaped three-arm structures consisting of two or three small stable clusters (Ge6, Ge7, Ge9, or Ge10) linked by a Ge6 or Ge9 bulk unit. The calculated results suggest the transition point from prolate to Y-shaped three-arm structures appears at Ge35 or Ge36.

  5. Materials with a cluster structure. New properties, new possibilities

    International Nuclear Information System (INIS)

    Svechnikov, S.

    1998-01-01

    The author examines the structural special features, growth relationships and physical properties of a group of relatively new materials which includes quasicrystals, fullerites, aerogels, porous silicon. These materials are interesting because of their cluster structure. They include metallic alloys, semiconductor and molecular crystals, and disordered solidified gels. The nanocrystalline structure of the cluster materials determines their characteristic properties and unconventional properties, including those used in applied aspects. Special attention is given to the role of noise regarded as the statistical aspect in the formation of the cluster structure of the material in the aggregation condition, limited by diffusion during growth under highly non-equilibrium conditions. (author)

  6. Cortical forces and CDC-42 control clustering of PAR proteins for Caenorhabditis elegans embryonic polarization.

    Science.gov (United States)

    Wang, Shyi-Chyi; Low, Tricia Yu Feng; Nishimura, Yukako; Gole, Laurent; Yu, Weimiao; Motegi, Fumio

    2017-08-01

    Cell polarization enables zygotes to acquire spatial asymmetry, which in turn patterns cellular and tissue axes during development. Local modification in the actomyosin cytoskeleton mediates spatial segregation of partitioning-defective (PAR) proteins at the cortex, but how mechanical changes in the cytoskeleton are transmitted to PAR proteins remains elusive. Here we uncover a role of actomyosin contractility in the remodelling of PAR proteins through cortical clustering. During embryonic polarization in Caenorhabditis elegans, actomyosin contractility and the resultant cortical tension stimulate clustering of PAR-3 at the cortex. Clustering of atypical protein kinase C (aPKC) is supported by PAR-3 clusters and is antagonized by activation of CDC-42. Cortical clustering is associated with retardation of PAR protein exchange at the cortex and with effective entrainment of advective cortical flows. Our findings delineate how cytoskeleton contractility couples the cortical clustering and long-range displacement of PAR proteins during polarization. The principles described here would apply to other pattern formation processes that rely on local modification of cortical actomyosin and PAR proteins.

  7. Unraveling the atomic structure of ultrafine iron clusters

    KAUST Repository

    Wang, Hongtao

    2012-12-18

    Unraveling the atomic structures of ultrafine iron clusters is critical to understanding their size-dependent catalytic effects and electronic properties. Here, we describe the stable close-packed structure of ultrafine Fe clusters for the first time, thanks to the superior properties of graphene, including the monolayer thickness, chemical inertness, mechanical strength, electrical and thermal conductivity. These clusters prefer to take regular planar shapes with morphology changes by local atomic shuffling, as suggested by the early hypothesis of solid-solid transformation. Our observations differ from observations from earlier experimental study and theoretical model, such as icosahedron, decahedron or cuboctahedron. No interaction was observed between Fe atoms or clusters and pristine graphene. However, preferential carving, as observed by other research groups, can be realized only when Fe clusters are embedded in graphene. The techniques introduced here will be of use in investigations of other clusters or even single atoms or molecules.

  8. Coexistence of Cluster Structure and Mean-field-type Structure in Medium-weight Nuclei

    International Nuclear Information System (INIS)

    Taniguchi, Yasutaka; Horiuchi, Hisashi; Kimura, Masaaki

    2006-01-01

    We have studied the coexistence of cluster structure and mean-field-type structure in 20Ne and 40Ca using Antisymmetrized Molecular Dynamics (AMD) + Generator Coordinate Method (GCM). By energy variation with new constraint for clustering, we calculate cluster structure wave function. Superposing cluster structure wave functions and mean-field-type structure wave function, we found that 8Be-12C, α-36Ar and 12C-28Si cluster structure are important components of K π = 0 3 + band of 20Ne, that of normal deformed band of 40Ca and that of super deformed band of 40Ca, respectively

  9. Engineering the magnetic structure of Fe clusters by Mn alloying

    Energy Technology Data Exchange (ETDEWEB)

    Longo, R C; Alemany, M M G; Gallego, L J [Departamento de Fisica de la Materia Condensada, Facultad de Fisica, Universidad de Santiago de Compostela, E-15782 Santiago de Compostela (Spain); Vega, A [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, E-47011 Valladolid (Spain); Ferrer, J [Departamento de Fisica, Universidad de Oviedo, E-33007 Oviedo (Spain)], E-mail: romadep@usc.es

    2008-06-18

    We propose to tailor the magnetic structure of atomic clusters by suitable doping, which produces the nanometric equivalent to alloying. As a proof of principle, we perform a theoretical analysis of Fe{sub 6-x}Mn{sub x} clusters (x = 0-5), which shows a modulation of the magnetic moment of the clusters as a function of Mn doping and, more importantly, a collinear to noncollinear transition at x = 4.

  10. The structure of young star clusters

    OpenAIRE

    Gladwin, P. P.; Kitsionas, S.; Boffin, H. M. J.; Whitworth, A. P.

    1998-01-01

    We analyse and compare the clustering of young stars in Chamaeleon I and Taurus. We compute the mean surface-density of companion stars \\bar{N} as a function of angular displacement \\theta from each star. We then fit \\bar{N}(\\theta) with two simultaneous power laws. For Chamaeleon I, the exponents of the power laws are 1.97 and 0.28, with the elbow at ~0.011 degrees. For Taurus, we obtain 2.02 and 0.87, with the elbow at ~0.013 deg. For both star clusters the observational data make quite lar...

  11. Effect of spin polarization on the structural properties and bond ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 39; Issue 6. Effect of spin ... Volume 39 Issue 6 October 2016 pp 1427-1434 ... Spin-polarization calculations show that ferromagnetic state (FM) is stable for FexB structures and carry magnetic moment of 1.12, 1.83 and 2.03 μ B inFeB, Fe 2 B and Fe 3 B, respectively.

  12. Structural evolution, growth and stability of metal titanium clusters

    Science.gov (United States)

    Chauke, Hasani; Phaahla, Tshegofatso; Ngoepe, Phuti; Catlow, Richard

    The transition metals clusters such as titanium have received a significant attention due to their excellent physical and chemical properties and great technological application in many fields. A survey of small Ti clusters was performed using interatomic potentials and computational methods based on density functional theory; and the knowledge led master code with a genetic algorithm to generate the lowest energy geometries of Tin (n = 2-32) clusters. The all electron spin-unpolarized generalized gradient approximation is used to determine the ground state structures, binding energy and electronic properties. The structural evolution of titanium clusters, which favors the icosahedron structure growth pattern is observed. The energy for the ground state configurations is found to increase monotonically with the clusters size. Their relative stability results predict clusters with 5 and 7 as more stable. The energy difference for clusters n >=24 is very small, suggesting that the larger clusters could be stable at moderate temperatures. In addition to the magic numbers that are often reported i.e. Ti7 and Ti13; clusters 5, 9, 14, 17 and 26 have extra stability.

  13. Structure and properties of small sodium clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2002-01-01

    and the results of other theoretical work. We have systematically calculated the optimized geometries of neutral and singly charged sodium clusters having up to 20 atoms, their multipole moments (dipole and quadrupole), static polarizabilities, binding energies per atom, ionization potentials, and frequencies...

  14. Density structures inside the plasmasphere: Cluster observations

    DEFF Research Database (Denmark)

    Darrouzet, F.; Decreau, P.M.E.; De Keyser, J.

    2004-01-01

    on the plasmasphere crossing on I I April 2002, during which Cluster observed several density irregularities inside the plasmasphere, as well as a plasmaspheric plume. We derive the density gradient vectors from simultaneous density measurements by the four spacecraft. We also determine the normal velocity...

  15. Ligand-protected gold clusters: the structure, synthesis and applications

    Science.gov (United States)

    Pichugina, D. A.; Kuz'menko, N. E.; Shestakov, A. F.

    2015-11-01

    Modern concepts of the structure and properties of atomic gold clusters protected by thiolate, selenolate, phosphine and phenylacetylene ligands are analyzed. Within the framework of the superatom theory, the 'divide and protect' approach and the structure rule, the stability and composition of a cluster are determined by the structure of the cluster core, the type of ligands and the total number of valence electrons. Methods of selective synthesis of gold clusters in solution and on the surface of inorganic composites based, in particular, on the reaction of Aun with RS, RSe, PhC≡C, Hal ligands or functional groups of proteins, on stabilization of clusters in cavities of the α-, β and γ-cyclodextrin molecules (Au15 and Au25) and on anchorage to a support surface (Au25/SiO2, Au20/C, Au10/FeOx) are reviewed. Problems in this field are also discussed. Among the methods for cluster structure prediction, particular attention is given to the theoretical approaches based on the density functional theory (DFT). The structures of a number of synthesized clusters are described using the results obtained by X-ray diffraction analysis and DFT calculations. A possible mechanism of formation of the SR(AuSR)n 'staple' units in the cluster shell is proposed. The structure and properties of bimetallic clusters MxAunLm (M=Pd, Pt, Ag, Cu) are discussed. The Pd or Pt atom is located at the centre of the cluster, whereas Ag and Cu atoms form bimetallic compounds in which the heteroatom is located on the surface of the cluster core or in the 'staple' units. The optical properties, fluorescence and luminescence of ligand-protected gold clusters originate from the quantum effects of the Au atoms in the cluster core and in the oligomeric SR(AuSR)x units in the cluster shell. Homogeneous and heterogeneous reactions catalyzed by atomic gold clusters are discussed in the context of the reaction mechanism and the nature of the active sites. The bibliography includes 345 references.

  16. Structure and stability of spiro-cyclic water clusters

    Indian Academy of Sciences (India)

    Administrator

    donates two protons, resulting in an overall stabili- zation of the spiro-cyclic structure. A close scrutiny. Figure 1. Optimized geometries of different spiro- cyclic water clusters obtained using HF/6-311++G** cal- culation. These clusters are found to be stable without any reorganization during energy minimization at DFT.

  17. Structure and stability of spiro-cyclic water clusters

    Indian Academy of Sciences (India)

    Administrator

    Abstract. The structure and stability of spiro-cyclic water clusters containing up to 32 water molecules have been investigated at different levels of theory. Although there exist minima lower in energy than these spiro-cyclic clusters, calculations at the Hartree–Fock level, density functional theory using B3LYP parametrization ...

  18. Structure and mass segregation in Galactic stellar clusters

    Science.gov (United States)

    Dib, Sami; Schmeja, Stefan; Parker, Richard J.

    2018-01-01

    We quantify the structure of a very large number of Galactic open clusters and look for evidence of mass segregation for the most massive stars in the clusters. We characterize the structure and mass segregation ratios of 1276 clusters in the Milky Way Stellar Cluster (MWSC) catalogue containing each at least 40 stars and that are located at a distance of up to ≈2 kpc from the Sun. We use an approach based on the calculation of the minimum spanning tree of the clusters, and for each one of them, we calculate the structure parameter Q and the mass segregation ratio ΛMSR. Our findings indicate that most clusters possess a Q parameter that falls in the range 0.7-0.8 and are thus neither strongly concentrated nor do they show significant substructure. Only 27 per cent can be considered centrally concentrated with Q values >0.8. Of the 1276 clusters, only 14 per cent show indication of significant mass segregation (ΛMSR > 1.5). Furthermore, no correlation is found between the structure of the clusters or the degree of mass segregation with their position in the Galaxy. A comparison of the measured Q values for the young open clusters in the MWSC to N-body numerical simulations that follow the evolution of the Q parameter over the first 10 Myr of the clusters life suggests that the young clusters found in the MWSC catalogue initially possessed local mean volume densities of ρ* ≈ 10-100 M⊙ pc-3.

  19. Structure, growth and bonding nature of Mg clusters

    International Nuclear Information System (INIS)

    Kumar, V.; Car, R.

    1991-05-01

    The structure, growth and bonding nature of Mg n (n=2-13) clusters is studied using the density functional molecular dynamics method and the simulated annealing technique within the local density approximation. We find a tetrahedron and a trigonal prism as two important constituents of the structure of Mg clusters to which atoms can be added by capping the faces. Mg 13 is neither an icosahedron nor a cuboctahedron. The lowest energy structure of Mg 13 that we obtained from our simulated annealing can be considered as fusion of Mg 9 and Mg 4 clusters. This is nearly degenerate with the relaxed hcp structure and suggests the possibility of a path for transition to hcp structure for bigger clusters. We find Mg 4 and Mg 10 to be the magic clusters which is in general agreement with the predictions of the jellium model of metal clusters. However, calculations of the charge densities, the p-character, and the gap between the highest occupied and the lowest unoccupied states suggest presence of mixed bonding character in Mg clusters and an oscillatory and slow convergence to bulk metallic behaviour. (author). 54 refs, 18 figs, 3 tabs

  20. Ordered structures of defect clusters in gadolinium-doped ceria

    Science.gov (United States)

    Li, Zhi-Peng; Mori, Toshiyuki; Ye, Fei; Ou, Dingrong; Zou, Jin; Drennan, John

    2011-06-01

    The nano-domain, with short-range ordered structure, has been widely observed in rare-earth-doped ceria. Atomistic simulation has been employed to investigate the ordering structure of the nano-domain, as a result of aggregation and segregation of dopant cations and the associated oxygen vacancies in gadolinium-doped ceria. It is found that the binding energy of defect cluster increases as a function of cluster size, which provides the intrinsic driving force for the defect cluster growth. However, the ordered structures of the defect clusters are different from the chain model as previously reported. Adjacent oxygen vacancies prefer to locate along /2 lattice vector, which results in a unique stable structure (isosceles triangle) formation. Such isosceles triangle structure can act as the smallest unit of cluster growth to form a symmetric dumbbell structure. This unique dumbbell structure is hence considered as a building block for the development of larger defect clusters, leading to nano-domain formation in rare-earth-doped ceria.

  1. Polarized front-face fluorescence for muscle tissue structure evaluation

    Science.gov (United States)

    Luc, C.; Clerjon, S.; Peyrin, F.; Lepetit, J.

    2008-05-01

    The fluorescence anisotropy of a rigid medium is a consequence of photoselection of fluorophores and their orientations. This makes it possible to use polarized front-face fluorescence to provide structural information on biological tissues like muscle. Tryptophan is the major intrinsic fluorophore in muscle. It is embedded in proteins which act as building blocks for muscle structuration because of their preferential alignment. Our working hypothesis is that when the arrangement of the proteins changes, there are concomitant changes in fluorescence anisotropy parameters. Our research is directed toward evaluating muscle structure and its evolution post mortem. We report a theoretical simple model of tryptophan fluorescence and an experimental method to measure the fluorescence anisotropy of biological opaque tissues. Instrumental and optical considerations have to be taken into account in experiments on front-face polarization to make certain of measurement accuracy. Therefore, we present a detailed report on the adjustments and corrections made on a conventional L-spectrofluorimeter to adapt it to fluorescence anisotropy measurements on biological tissues. Data from several experiments demonstrate how the method is able to show muscle structure modifications. We show how it is possible to fit experimental data with the model developed in order to obtain structural information.

  2. Semantic Structural Similarity Measure for Clustering XML Documents

    Science.gov (United States)

    Song, Ling; Ma, Jun; Lei, Jingsheng; Zhang, Dongmei; Wang, Zhen

    Clustering XML documents semantically has become a major challenge in XML data managements. The key research issue is to find the similarity functions of XML documents. However, previous work gave more importance to the topology structure than to the semantic information. In this paper, the computation of similarity between two XML documents is based on both structural and semantic information. Then a minimal spanning tree clustering method is used to cluster XML documents. The experiment results show that the new method performs better than baseline similarity measure in terms of purity and rand index.

  3. Structural and electronic properties of Sn substituted Cun (n=10, 13) clusters: A first principles study

    Science.gov (United States)

    Choudhury, Koushik; Majumder, Chiranjib

    2017-05-01

    Here we present the structural and electronic properties of free and tin substituted copper Cun-mSnm (n=10, 13; m=0, 1, 2) clusters. The ground state properties have been calculated using plane wave based pseudopotential approach under the spin-polarized density functional theory. The results show that Cu13 cluster favors a stacked layer structure over the spherically symmetric icosahedron structure. The substitution of Cu atoms by Sn changes the relative stability pattern of the Cu13 isomers. Moreover, Sn atoms favor to substitute the surface Cu atoms than Cu atom at the center. Thus it is predicted that for bimetallic Cu-Sn nanoclusters, segregation of Sn atoms to the outer surface will lead to significant change in the chemical reactivity.

  4. Using satellite telemetry to define spatial population structure in polar bears in the Norwegian and western Russian Arctic

    Science.gov (United States)

    Mauritzen, Mette; Derocher, Andrew E.; Wiig, Øystein; Belikov, Stanislav; Boltunov, Andrei N.; Garner, Gerald W.

    2002-01-01

    1. Animal populations, defined by geographical areas within a species’ distribution where population dynamics are largely regulated by births and deaths rather than by migration from surrounding areas, may be the correct unit for wildlife management. However, in heterogeneous landscapes varying habitat quality may yield subpopulations with distinct patterns in resource use and demography significant to the dynamics of populations.2. To define the spatial population structure of polar bears Ursus maritimus in the Norwegian and western Russian Arctic, and to assess the existence of a shared population between the two countries, we analysed satellite telemetry data obtained from 105 female polar bears over 12 years.3. Using both cluster analyses and home-range estimation methods, we identified five population units inhabiting areas with different sea-ice characteristics and prey availability.4. The continuous distribution of polar bear positions indicated that the different subpopulations formed one continuous polar bear population in the Norwegian and western Russian Arctic. Hence, Norway and Russia have a shared management responsibility.5. The spatial population structure identified will provide a guide for evaluating geographical patterns in polar bear ecology, the dynamics of polar bear–seal relationships and the effects of habitat alteration due to climate change. The work illustrates the importance of defining population borders and subpopulation structure in understanding the dynamics and management of larger animals.

  5. Polarization dependent Pd deposition structure on LiNbO3 {0001} surface

    Science.gov (United States)

    Kim, Seungchul; Rappe, Andrew M.

    2011-03-01

    We investigate effects of polarization orientation on atomic structure of palladium deposited on lithium niobate (LiNb O3) {0001} surface, using density functional theory (DFT) and kinetic Monte Carlo (kMC) simulations. Adsorption, diffusion, aggregation and clustering process -- include geometries, paths and energies -- of Pd clusters were calculated from DFT simulations. It has been observed that energy barriers of Pd motions on the negatively poled (c-) surface are much larger than those on the positively poled surface (c+), which indicates the Pd motions on the c- surface are much slower than that of c+ surface. We demonstrate, using kMC with kinetic parameters from DFT, very slow motion of Pd on c- surface leads dispersed small clusters or atoms while fast motion on c+ surface leads large clusters, indicating larger Pd-covered area on c- surface than c+ after Pd deposition. This work has been supported by US-DOE (grant DE-FG02-07ER15920), and by AROSR (FA9550-07-1-0397). Computational support was provided by HPCMO of the US-DoD.

  6. Clustering coefficient and community structure of bipartite networks

    Science.gov (United States)

    Zhang, Peng; Wang, Jinliang; Li, Xiaojia; Li, Menghui; Di, Zengru; Fan, Ying

    2008-12-01

    Many real-world networks display natural bipartite structure, where the basic cycle is a square. In this paper, with the similar consideration of standard clustering coefficient in binary networks, a definition of the clustering coefficient for bipartite networks based on the fraction of squares is proposed. In order to detect community structures in bipartite networks, two different edge clustering coefficients LC4 and LC3 of bipartite networks are defined, which are based on squares and triples respectively. With the algorithm of cutting the edge with the least clustering coefficient, communities in artificial and real world networks are identified. The results reveal that investigating bipartite networks based on the original structure can show the detailed properties that is helpful to get deep understanding about the networks.

  7. Dynamics of cluster structures in a financial market network

    Science.gov (United States)

    Kocheturov, Anton; Batsyn, Mikhail; Pardalos, Panos M.

    2014-11-01

    In the course of recent fifteen years the network analysis has become a powerful tool for studying financial markets. In this work we analyze stock markets of the USA and Sweden. We study cluster structures of a market network constructed from a correlation matrix of returns of the stocks traded in each of these markets. Such cluster structures are obtained by means of the P-Median Problem (PMP) whose objective is to maximize the total correlation between a set of stocks called medians of size p and other stocks. Every cluster structure is an undirected disconnected weighted graph in which every connected component (cluster) is a star, or a tree with one central node (called a median) and several leaf nodes connected with the median by weighted edges. Our main observation is that in non-crisis periods of time cluster structures change more chaotically, while during crises they show more stable behavior and fewer changes. Thus an increasing stability of a market graph cluster structure obtained via the PMP could be used as an indicator of a coming crisis.

  8. Structures of 38-atom gold-platinum nanoalloy clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ong, Yee Pin; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

    2015-04-24

    Bimetallic nanoclusters, such as gold-platinum nanoclusters, are nanomaterials promising wide range of applications. We perform a numerical study of 38-atom gold-platinum nanoalloy clusters, Au{sub n}Pt{sub 38−n} (0 ≤ n ≤ 38), to elucidate the geometrical structures of these clusters. The lowest-energy structures of these bimetallic nanoclusters at the semi-empirical level are obtained via a global-minimum search algorithm known as parallel tempering multi-canonical basin hopping plus genetic algorithm (PTMBHGA), in which empirical Gupta many-body potential is used to describe the inter-atomic interactions among the constituent atoms. The structures of gold-platinum nanoalloy clusters are predicted to be core-shell segregated nanoclusters. Gold atoms are observed to preferentially occupy the surface of the clusters, while platinum atoms tend to occupy the core due to the slightly smaller atomic radius of platinum as compared to gold’s. The evolution of the geometrical structure of 38-atom Au-Pt clusters displays striking similarity with that of 38-atom Au-Cu nanoalloy clusters as reported in the literature.

  9. Structural, energetic, and electronic properties of hydrogenated aluminum arsenide clusters

    Science.gov (United States)

    Guo, Ling

    2011-05-01

    The chemisorptions of hydrogen on aluminum arsenide clusters are studied with density functional theory (DFT). The on-top site is identified to be the most favorable chemisorptions site for hydrogen. And the Al-top site is the preferred one in the most cases for one hydrogen adsorption in (AlAs) n ( n = 2, 5, 6, 8-15) clusters. Top on the neighboring Al and As atoms ground-state structures are found for two hydrogen adsorption on (AlAs) n except for (AlAs)2 cluster. The Al-As bond lengths decrease generally as the size of the cluster increases. And there is a slight increase in the mean Al-As bond lengths after H adsorption on the lowest-energy sites of the most AlAs clusters. In general, the binding energy of H and 2H are both found to decrease with an increase in the cluster size. And the result shows that large binding energies (BE) of a single hydrogen atom on small AlAs clusters and large highest occupied and lowest unoccupied molecular-orbital gaps for (AlAs)H and (AlAs)3H make these species behaving like magic clusters. Calculations on two hydrogen atoms on (AlAs) n clusters show large BE for (AlAs) n H2 with an odd number of n. The stability of these complexes is further studied from the fragmentation energies. (AlAs)7H2 and (AlAs)9H2 clusters are again suggested to be the stable clusters. On the other hand both the fragmentation energy and the binding energy for (AlAs)13H are close to the lowest values.

  10. Using ICD for structural analysis of clusters: a case study on NeAr clusters

    Science.gov (United States)

    Fasshauer, E.; Förstel, M.; Pallmann, S.; Pernpointner, M.; Hergenhahn, U.

    2014-10-01

    We present a method to utilize interatomic Coulombic decay (ICD) to retrieve information about the mean geometric structures of heteronuclear clusters. It is based on observation and modelling of competing ICD channels, which involve the same initial vacancy, but energetically different final states with vacancies in different components of the cluster. Using binary rare gas clusters of Ne and Ar as an example, we measure the relative intensity of ICD into (Ne+)2 and Ne+Ar+ final states with spectroscopically well separated ICD peaks. We compare in detail the experimental ratios of the Ne-Ne and Ne-Ar ICD contributions and their positions and widths to values calculated for a diverse set of possible structures. We conclude that NeAr clusters exhibit a core-shell structure with an argon core surrounded by complete neon shells and, possibly, further an incomplete shell of neon atoms for the experimental conditions investigated. Our analysis allows one to differentiate between clusters of similar size and stochiometric Ar content, but different internal structure. We find evidence for ICD of Ne 2s-1, producing Ar+ vacancies in the second coordination shell of the initial site.

  11. α clustering with a hollow structure: Geometrical structure of α clusters from platonic solids to fullerene shape

    Science.gov (United States)

    Tohsaki, Akihiro; Itagaki, Naoyuki

    2018-01-01

    We study α -cluster structure based on the geometric configurations with a microscopic framework, which takes full account of the Pauli principle, and which also employs an effective internucleon force including finite-range three-body terms suitable for microscopic α -cluster models. Here, special attention is focused upon the α clustering with a hollow structure; all the α clusters are put on the surface of a sphere. All the platonic solids (five regular polyhedra) and the fullerene-shaped polyhedron coming from icosahedral structure are considered. Furthermore, two configurations with dual polyhedra, hexahedron-octahedron and dodecahedron-icosahedron, are also scrutinized. When approaching each other from large distances with these symmetries, α clusters create certain local energy pockets. As a consequence, we insist on the possible existence of α clustering with a geometric shape and hollow structure, which is favored from Coulomb energy point of view. Especially, two configurations, that is, dual polyhedra of dodecahedron-icosahedron and fullerene, have a prominent hollow structure compared with the other six configurations.

  12. Structure and stability of small H clusters on graphene

    DEFF Research Database (Denmark)

    Sljivancanin, Zeljko; Andersen, Mie; Hammer, Bjørk

    2011-01-01

    The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of density functional theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically, with the clusters having either all H atoms on one side of the graphene sheet (cis......-clusters) or having the H atoms on both sides in an alternating manner (trans-clusters). The most stable cis-clusters found have H atoms in ortho- and para-positions with respect to each other (two H’s on neighboring or diagonally opposite carbon positions within one carbon hexagon), while the most stable trans......-clusters found have H atoms in ortho-trans-positions with respect to each other (two H’s on neighboring carbon positions, but on opposite sides of the graphene). Very stable trans-clusters with 13–22 H atoms were identified by optimizing the number of H atoms in ortho-trans-positions and thereby the number...

  13. Utilizing the Structure and Content Information for XML Document Clustering

    Science.gov (United States)

    Tran, Tien; Kutty, Sangeetha; Nayak, Richi

    This paper reports on the experiments and results of a clustering approach used in the INEX 2008 document mining challenge. The clustering approach utilizes both the structure and content information of the Wikipedia XML document collection. A latent semantic kernel (LSK) is used to measure the semantic similarity between XML documents based on their content features. The construction of a latent semantic kernel involves the computing of singular vector decomposition (SVD). On a large feature space matrix, the computation of SVD is very expensive in terms of time and memory requirements. Thus in this clustering approach, the dimension of the document space of a term-document matrix is reduced before performing SVD. The document space reduction is based on the common structural information of the Wikipedia XML document collection. The proposed clustering approach has shown to be effective on the Wikipedia collection in the INEX 2008 document mining challenge.

  14. Theoretical studies of the electronic structure of small metal clusters

    Science.gov (United States)

    Jordan, K. D.

    1982-01-01

    Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

  15. Cluster Features in Reactions and Structure of Heavy Nuclei

    CERN Document Server

    Adamian, G G; Jolos, R V; Scheid, W; Shneidman, T M

    2003-01-01

    Cluster effects in the structure of heavy nuclei are considered. The properties of the states of the alternating parity bands in Ra, Th, U and Pu isotopes are analyzed within a cluster model. The model is based on the assumption that cluster type shapes are produced by the motion of the nuclear system in the mass asymmetry coordinate. The results of calculations of the spin dependence of the parity splitting and of the electric multipole transition moments are in agreement with the experimental data.

  16. Polarized spatial frequency domain imaging of heart valve fiber structure

    Science.gov (United States)

    Goth, Will; Yang, Bin; Lesicko, John; Allen, Alicia; Sacks, Michael S.; Tunnell, James W.

    2016-03-01

    Our group previously introduced Polarized Spatial Frequency Domain Imaging (PSFDI), a wide-field, reflectance imaging technique which we used to empirically map fiber direction in porcine pulmonary heart valve leaflets (PHVL) without optical clearing or physical sectioning of the sample. Presented is an extended analysis of our PSFDI results using an inverse Mueller matrix model of polarized light scattering that allows additional maps of fiber orientation distribution, along with instrumentation permitting increased imaging speed for dynamic PHVL fiber measurements. We imaged electrospun fiber phantoms with PSFDI, and then compared these measurements to SEM data collected for the same phantoms. PHVL was then imaged and compared to results of the same leaflets optically cleared and imaged with small angle light scattering (SALS). The static PHVL images showed distinct regional variance of fiber orientation distribution, matching our SALS results. We used our improved imaging speed to observe bovine tendon subjected to dynamic loading using a biaxial stretching device. Our dynamic imaging experiment showed trackable changes in the fiber microstructure of biological tissue under loading. Our new PSFDI analysis model and instrumentation allows characterization of fiber structure within heart valve tissues (as validated with SALS measurements), along with imaging of dynamic fiber remodeling. The experimental data will be used as inputs to our constitutive models of PHVL tissue to fully characterize these tissues' elastic behavior, and has immediate application in determining the mechanisms of structural and functional failure in PHVLs used as bio-prosthetic implants.

  17. Agglomerative concentric hypersphere clustering applied to structural damage detection

    Science.gov (United States)

    Silva, Moisés; Santos, Adam; Santos, Reginaldo; Figueiredo, Eloi; Sales, Claudomiro; Costa, João C. W. A.

    2017-08-01

    The present paper proposes a novel cluster-based method, named as agglomerative concentric hypersphere (ACH), to detect structural damage in engineering structures. Continuous structural monitoring systems often require unsupervised approaches to automatically infer the health condition of a structure. However, when a structure is under linear and nonlinear effects caused by environmental and operational variability, data normalization procedures are also required to overcome these effects. The proposed approach aims, through a straightforward clustering procedure, to discover automatically the optimal number of clusters, representing the main state conditions of a structural system. Three initialization procedures are introduced to evaluate the impact of deterministic and stochastic initializations on the performance of this approach. The ACH is compared to state-of-the-art approaches, based on Gaussian mixture models and Mahalanobis squared distance, on standard data sets from a post-tensioned bridge located in Switzerland: the Z-24 Bridge. The proposed approach demonstrates more efficiency in modeling the normal condition of the structure and its corresponding main clusters. Furthermore, it reveals a better classification performance than the alternative ones in terms of false-positive and false-negative indications of damage, demonstrating a promising applicability in real-world structural health monitoring scenarios.

  18. Magnetism of small Cr clusters: Structure, magnetic order and electron correlation effects

    Energy Technology Data Exchange (ETDEWEB)

    Ruiz Diaz, Pedro; Chavez, Jose Luis Ricardo; Dorantes Davila, Jesus; Pastor, Gustavo [Institut fuer Theoretische Physik, Universitaet Kassel (Germany)

    2010-07-01

    The magnetic properties of small Cr{sub N} clusters (N{<=}6) are investigated in the framework of density-functional theory (DFT). The interplay between electron correlations, cluster structure and magnetic order is quantified by performing fully non-collinear spin-unrestricted calculations. Results obtained using the spin-polarized local density approximation (LDA) and the generalized-gradient approximation (GGA) are contrasted. A dimer-based growth pattern is found in all considered low-lying isomers, with very short equilibrium bond lengths (typically d{sub eq}{sup GGA}=1.55-1.65 A) alternating with relative long ones (typically d{sub eq}{sup GGA}=2.75-2.85 A). Strong local magnetic moments vector {mu}{sub i} are obtained for the relaxed geometries which show a collinear magnetic order with antiparallel (parallel) alignment of the vector {mu}{sub i} along the short (long) bonds. Despite quantitative differences, both LDA and GGA functionals yield collinear ground-state solutions for the fully relaxed structures, non-collinear spin arrangements are found only for particular highly symmetric (non dimerized) geometries. The present work demonstrates that the magnetic frustration in compact Cr clusters, is solved by dimerization rather than by non-collinearity of the local moments. Finally, implications of the present trends for the ground-state structure and magnetism of larger Cr{sub N} clusters are discussed.

  19. Coexistence of cluster structure and superdeformation in 44Ti

    International Nuclear Information System (INIS)

    Kimura, Masaaki; Horiuchi, Hisashi

    2006-01-01

    The nucleus 44 Ti has low-lying levels of various kinds of mutually very different nuclear structure displaying the richness of the nuclear many-body dynamics. It is shown that the deformed-basis antisymmetrized molecular dynamics by the use of the Gogny D1S force reproduces successfully and unifiedly two types of coexistence phenomena in 44 Ti. Namely, on one hand, the coexistence of the mean-field structure and the cluster structure is confirmed by verifying the normally deformed structure of the K π =3 1 - band with a 1-particle-1-hole intrinsic configuration and the α+Ca40 cluster structure of the K π =0 2 - band. The mixed character of the mean-field-like structure and the α+Ca40 cluster structure of the ground band is also shown. On the other hand, the coexistence of the normal deformed mean-field and the superdeformed mean-field is confirmed by verifying the triaxial superdeformation of the K π =0 2 + band and the K π =2 1 + band which has a 4-particle-4-hole intrinsic configuration. Good reproduction of the experimental data is shown for many kinds of quantities including the energy spectra, electric transition rates, alpha spectroscopic factors. Preliminary discussions are given on the existence of hyperdeformed excited states, the relation between superdeformation and clustering and so on

  20. A PROBABILISTIC EMBEDDING CLUSTERING METHOD FOR URBAN STRUCTURE DETECTION

    Directory of Open Access Journals (Sweden)

    X. Lin

    2017-09-01

    Full Text Available Urban structure detection is a basic task in urban geography. Clustering is a core technology to detect the patterns of urban spatial structure, urban functional region, and so on. In big data era, diverse urban sensing datasets recording information like human behaviour and human social activity, suffer from complexity in high dimension and high noise. And unfortunately, the state-of-the-art clustering methods does not handle the problem with high dimension and high noise issues concurrently. In this paper, a probabilistic embedding clustering method is proposed. Firstly, we come up with a Probabilistic Embedding Model (PEM to find latent features from high dimensional urban sensing data by “learning” via probabilistic model. By latent features, we could catch essential features hidden in high dimensional data known as patterns; with the probabilistic model, we can also reduce uncertainty caused by high noise. Secondly, through tuning the parameters, our model could discover two kinds of urban structure, the homophily and structural equivalence, which means communities with intensive interaction or in the same roles in urban structure. We evaluated the performance of our model by conducting experiments on real-world data and experiments with real data in Shanghai (China proved that our method could discover two kinds of urban structure, the homophily and structural equivalence, which means clustering community with intensive interaction or under the same roles in urban space.

  1. Nanothermodynamics of iron clusters: Small clusters, icosahedral and fcc-cuboctahedral structures

    Science.gov (United States)

    Angelié, C.; Soudan, J.-M.

    2017-05-01

    The study of the thermodynamics and structures of iron clusters has been carried on, focusing on small clusters and initial icosahedral and fcc-cuboctahedral structures. Two combined tools are used. First, energy intervals are explored by the Monte Carlo algorithm, called σ-mapping, detailed in the work of Soudan et al. [J. Chem. Phys. 135, 144109 (2011), Paper I]. In its flat histogram version, it provides the classical density of states, gp(Ep), in terms of the potential energy of the system. Second, the iron system is described by a potential which is called "corrected EAM" (cEAM), explained in the work of Basire et al. [J. Chem. Phys. 141, 104304 (2014), Paper II]. Small clusters from 3 to 12 atoms in their ground state have been compared first with published Density Functional Theory (DFT) calculations, giving a complete agreement of geometries. The series of 13, 55, 147, and 309 atom icosahedrons is shown to be the most stable form for the cEAM potential. However, the 147 atom cluster has a special behaviour, since decreasing the energy from the liquid zone leads to the irreversible trapping of the cluster in a reproducible amorphous state, 7.38 eV higher in energy than the icosahedron. This behaviour is not observed at the higher size of 309 atoms. The heat capacity of the 55, 147, and 309 atom clusters revealed a pronounced peak in the solid zone, related to a solid-solid transition, prior to the melting peak. The corresponding series of 13, 55, and 147 atom cuboctahedrons has been compared, underscoring the unstability towards the icosahedral structure. This unstability occurs clearly in several steps for the 147 atom cluster, with a sudden transformation at a transition state. This illustrates the concerted icosahedron-cuboctahedron transformation of Buckminster Fuller-Mackay, which is calculated for the cEAM potential. Two other clusters of initial fcc structures with 24 and 38 atoms have been studied, as well as a 302 atom cluster. Each one relaxes

  2. Theoretical studies on carbon and silicon clusters: Comparison of the structures and stabilities of neutral and ionic forms

    International Nuclear Information System (INIS)

    Raghavachari, K.

    1989-01-01

    Optimized molecular geometries and electronic structures are determined for neutral, positively charged, and negatively charged carbon and silicon clusters containing up to ten atoms. The effects of polarization functions and electron correlation are included in these calculations. Carbon clusters have linear or monocyclic ground state geometries whereas silicon clusters containing five or more atoms have three-dimensional ground state structures. Neutral C 4 , C 6 and C 8 all have linear and monocyclic isomers of comparable stability whereas the ionic forms appear to be generally more stable as linear geometrical arrangements. In the case of neutral and positively charged carbon clusters, the odd-numbered clusters are significantly more stable than the adjacent even-numbered clusters whereas the opposite order of stability occurs for the negative ions. This is due to the large values of the electron affinities of the linear forms of even-numbered clusters such as C 4 and C 6 . The relative stabilities of silicon clusters do not change with the charge state of the clusters. (orig.)

  3. Experimental investigation of the motion of bubble clusters and the flow structures with the clusters

    Science.gov (United States)

    Date, Masanobu; Maeda, Kazuki; Ogasawara, Toshiyuki; Takagi, Shu; Matsumoto, Yoichiro

    2012-11-01

    In upward bubbly flows, mono-dispersed 1 mm spherical bubbles which do not coalesce in the presence of small amount of surfactants in a liquid phase migrate toward the walls due to the shear-induced lift force. Those bubbles form the bubble clusters near the walls [Takagi, S. and Matsumoto, Y., Annu. Rev. Fluid Mech. (2011)]. In this study flow structures of the bubbly flow with the bubble clusters and the motion of the bubble clusters are investigated using scanning stereoscopic Particle Image Velocimetry (PIV) and Particle Tracking Velocimetry (PTV), respectively. In order to focus on bubble clusters, 1 mm bubbles are injected near the one of the walls and bubble clusters are formed under some conditions of gas flow rate. From the measurement of the bubbly flows by stereoscopic PIV, it is shown that the bubbles near the wall accelerate surrounding liquids due to their buoyancy and reduce Reynolds stress with increasing a void fraction. Three-dimensional velocity fields are also measured by scanning stereoscopic PIV, and the effect of the bubble cluster on the instantaneous flow fields are analyzed. The results are discussed in the presentation.

  4. LARGE-SCALE FILAMENTARY STRUCTURES AROUND THE VIRGO CLUSTER REVISITED

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Suk; Rey, Soo-Chang; Lee, Youngdae; Lee, Woong; Chung, Jiwon [Department of Astronomy and Space Science, Chungnam National University, 99 Daehak-ro, Daejeon 305-764 (Korea, Republic of); Bureau, Martin [Sub-department of Astrophysics, Department of Physics, University of Oxford, Denys Wilkinson Building, Keble Road, Oxford OX1 3RH (United Kingdom); Yoon, Hyein; Chung, Aeree [Department of Astronomy and Yonsei University Observatory, Yonsei University, Seoul 120-749 (Korea, Republic of); Jerjen, Helmut [Research School of Astronomy and Astrophysics, The Australian National University, Cotter Road, Weston, ACT 2611 (Australia); Lisker, Thorsten [Astronomisches Rechen-Institut, Zentrum für Astronomie der Universität Heidelberg (ZAH), Mönchhofstraße 12-14, D-69120 Heidelberg (Germany); Jeong, Hyunjin; Sung, Eon-Chang, E-mail: screy@cnu.ac.kr, E-mail: star4citizen@kasi.re.kr [Korea Astronomy and Space Science institute, 776 Daedeokdae-ro, Daejeon 305-348 (Korea, Republic of)

    2016-12-20

    We revisit the filamentary structures of galaxies around the Virgo cluster, exploiting a larger data set, based on the HyperLeda database, than previous studies. In particular, this includes a large number of low-luminosity galaxies, resulting in better sampled individual structures. We confirm seven known structures in the distance range 4  h {sup −1} Mpc < SGY < 16  h {sup −1} Mpc, now identified as filaments, where SGY is the axis of the supergalactic coordinate system roughly along the line of sight. The Hubble diagram of the filament galaxies suggests they are infalling toward the main body of the Virgo cluster. We propose that the collinear distribution of giant elliptical galaxies along the fundamental axis of the Virgo cluster is smoothly connected to two of these filaments (Leo II A and B). Behind the Virgo cluster (16  h {sup −1} Mpc < SGY < 27  h {sup −1} Mpc), we also identify a new filament elongated toward the NGC 5353/4 group (“NGC 5353/4 filament”) and confirm a sheet that includes galaxies from the W and M clouds of the Virgo cluster (“W–M sheet”). In the Hubble diagram, the NGC 5353/4 filament galaxies show infall toward the NGC 5353/4 group, whereas the W–M sheet galaxies do not show hints of gravitational influence from the Virgo cluster. The filamentary structures identified can now be used to better understand the generic role of filaments in the build-up of galaxy clusters at z  ≈ 0.

  5. A clustering algorithm for determining community structure in complex networks

    Science.gov (United States)

    Jin, Hong; Yu, Wei; Li, ShiJun

    2018-02-01

    Clustering algorithms are attractive for the task of community detection in complex networks. DENCLUE is a representative density based clustering algorithm which has a firm mathematical basis and good clustering properties allowing for arbitrarily shaped clusters in high dimensional datasets. However, this method cannot be directly applied to community discovering due to its inability to deal with network data. Moreover, it requires a careful selection of the density parameter and the noise threshold. To solve these issues, a new community detection method is proposed in this paper. First, we use a spectral analysis technique to map the network data into a low dimensional Euclidean Space which can preserve node structural characteristics. Then, DENCLUE is applied to detect the communities in the network. A mathematical method named Sheather-Jones plug-in is chosen to select the density parameter which can describe the intrinsic clustering structure accurately. Moreover, every node on the network is meaningful so there were no noise nodes as a result the noise threshold can be ignored. We test our algorithm on both benchmark and real-life networks, and the results demonstrate the effectiveness of our algorithm over other popularity density based clustering algorithms adopted to community detection.

  6. Polarization-dependent diffraction in all-dielectric, twisted-band structures

    Energy Technology Data Exchange (ETDEWEB)

    Kardaś, Tomasz M.; Jagodnicka, Anna; Wasylczyk, Piotr, E-mail: pwasylcz@fuw.edu.pl [Photonic Nanostructure Facility, Institute of Experimental Physics, Faculty of Physics, University of Warsaw, Pasteura 5, 02-093 Warszawa (Poland)

    2015-11-23

    We propose a concept for light polarization management: polarization-dependent diffraction in all-dielectric microstructures. Numerical simulations of light propagation show that with an appropriately configured array of twisted bands, such structures may exhibit zero birefringence and at the same time diffract two circular polarizations with different efficiencies. Non-birefringent structures as thin as 3 μm have a significant difference in diffraction efficiency for left- and right-hand circular polarizations. We identify the structural parameters of such twisted-band matrices for optimum performance as circular polarizers.

  7. Probing cluster structures through sub-barrier transfer reactions

    Directory of Open Access Journals (Sweden)

    Rafferty D. C.

    2016-01-01

    Full Text Available Multinucleon transfer probabilities and excitation energy distributions have been measured in 16,18O, 19F + 208Pb at energies between 90% - 100% of the Coulomb barrier. A strong 2p2n enhancement is observed for all reactions, though most spectacularly in the 18O induced reaction. Results are interpreted in terms of the Semiclassical model, which seems to suggest α-cluster transfer in all studied systems. The relation to cluster-states in the projectile is discussed, with the experimental results consistent with previous structure studies. Dissipation of energy in the collisions of 18O is compared between different reaction modes, with cluster transfer associated with dissipation over a large number of internal states. Cluster transfer is shown to be a long range dissipation mechanism, which will inform the development of future models to treat these dynamic processes in reactions.

  8. Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality

    Energy Technology Data Exchange (ETDEWEB)

    Sergeeva, Alina P.; Popov, Ivan A.; Piazza, Zachary A.; Li, Wei-Li; Romanescu, Constantin; Wang, Lai S.; Boldyrev, Alexander I.

    2014-04-15

    Conspectus Boron is an interesting element with unusual polymorphism. While three-dimensional (3D) structural motifs are prevalent in bulk boron, atomic boron clusters are found to have planar or quasi-planar structures, stabilized by localized two-center–two-electron (2c–2e) σ bonds on the periphery and delocalized multicenter–two-electron (nc–2e) bonds in both σ and π frameworks. Electron delocalization is a result of boron’s electron deficiency and leads to fluxional behavior, which has been observed in B13+ and B19–. A unique capability of the in-plane rotation of the inner atoms against the periphery of the cluster in a chosen direction by employing circularly polarized infrared radiation has been suggested. Such fluxional behaviors in boron clusters are interesting and have been proposed as molecular Wankel motors. The concepts of aromaticity and antiaromaticity have been extended beyond organic chemistry to planar boron clusters. The validity of these concepts in understanding the electronic structures of boron clusters is evident in the striking similarities of the π-systems of planar boron clusters to those of polycyclic aromatic hydrocarbons, such as benzene, naphthalene, coronene, anthracene, or phenanthrene. Chemical bonding models developed for boron clusters not only allowed the rationalization of the stability of boron clusters but also lead to the design of novel metal-centered boron wheels with a record-setting planar coordination number of 10. The unprecedented highly coordinated borometallic molecular wheels provide insights into the interactions between transition metals and boron and expand the frontier of boron chemistry. Another interesting feature discovered through cluster studies is boron transmutation. Even though it is well-known that B–, formed by adding one electron to boron, is isoelectronic to carbon, cluster studies have considerably expanded the possibilities of new structures and new materials using the B

  9. Dilute 2α+t cluster structure in 11B

    International Nuclear Information System (INIS)

    Kawabata, T.; Akimune, H.; Fujita, H.; Fujita, Y.; Fujiwara, M.; Hara, K.; Hatanaka, K.; Itoh, M.; Kanada-En'yo, Y.; Kishi, S.; Nakanishi, K.; Sakaguchi, H.; Shimbara, Y.; Tamii, A.; Terashima, S.; Uchida, M.; Wakasa, T.; Yasuda, Y.; Yoshida, H.P.; Yosoi, M.

    2007-01-01

    The cluster structures of the excited states in 11 B are studied by analyzing the isoscalar monopole and quadrupole strengths in the 11 B(d,d') reaction at E d =200 MeV. The excitation strengths are compared with the predictions by the shell-model and antisymmetrized molecular-dynamics (AMD) calculations. It is found that the large monopole strength for the 3/2 3 - state at E x =8.56 MeV is well described by the AMD calculation and is an evidence for a developed 2α+t cluster structure

  10. Multidimensional structure of employee motivation - Clustering approach

    Science.gov (United States)

    Gąsior, Marcin; Skowron, Łukasz; Sak-Skowron, Monika

    2014-12-01

    Employees' motivation along with their satisfaction with work is one of the most significant factors determining functioning and the success of an organization on the market. The purpose of this article is to demonstrate that motivation to work is a phenomenon whose nature is different among subsequent employees not only in terms of its general level, but also internal structure, and checking whether among various possible structures of motivation there is repeatability which could prove the existence of specific regularities and enabling possible classification of employees. Reasoning with regard to internal structure of motivation was conducted on the basis of the designated 14 variables expressing it, which included both internal factors (feelings) and external (actions), both positive and negative in its meaning. The conducted research consisted in segmentation of the surveyed employees using the generalized method of k-means, in order to separate groups with the same subsequent intensity profiles, so designated variables. By way of research, five various groups of employees were found. Each has a unique, different profile of motivation, at the same time, in each of them a different satisfaction level of the employed was observed. The analysis leads to a conclusion that the motivation profile itself is not completely connected with the perceived satisfaction with work. While signs of motivation positive in nature are usually stronger among satisfied employees, and the weaker - among dissatisfied ones, we cannot speak about a similar regularity when it comes to factors of negative nature. Furthermore, the presented research shows that within negative factors, larger intensification can be observed among ones of internal nature, while among these of external nature - it is smaller.

  11. Evolution of the electronic and ionic structure of Mg clusters with increase in cluster size

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Solov'yov, Ilia; Solov'yov, Andrey V.

    2003-01-01

    The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post–Hartree-Fock many-body perturbation theory accounting for all electrons in the system....... We have systematically calculated the optimized geometries of neutral and singly charged magnesium clusters consisting of up to 21 atoms, electronic shell closures, binding energies per atom, ionization potentials, and the gap between the highest occupied and the lowest unoccupied molecular orbitals...

  12. Three dimensional Lagrangian structures in the Antarctic Polar Vortex.

    Science.gov (United States)

    Mancho, Ana M.; Garcia-Garrido, Victor J.; Curbelo, Jezabel; Niang, Coumba; Mechoso, Carlos R.; Wiggins, Stephen

    2017-04-01

    Dynamical systems theory has supported the description of transport processes in fluid dynamics. For understanding trajectory patterns in chaotic advection the geometrical approach by Poincaré seeks for spatial structures that separate regions corresponding to qualitatively different types of trajectories. These structures have been referred to as Lagrangian Coherent Structures (LCS), which typically in geophysical flows are well described under the approach of incompressible 2D flows. Different tools have been used to visualize LCS. In this presentation we use Lagrangian Descriptors [1,2,3,4] (function M) for visualizing 3D Lagrangian structures in the atmosphere, in particular in the Antarctic Polar Vortex. The function M is computed in a fully 3D incompressible flow obtained from data provided by the European Centre for Medium-Range Weather Forecast and it is represented in 2D surfaces. We discuss the findings during the final warming that took place in the spring of 1979 [5]. This research is supported by MINECO grant MTM2014-56392-R. Support is acknowledged also from CSIC grant COOPB20265, U.S. NSF grant AGS-1245069 and ONR grant No. N00014- 01-1-0769. C. Niang acknowledges Fundacion Mujeres por Africa and ICMAT Severo Ochoa project SEV-2011-0087 for financial support. [1] C. Mendoza, A. M. Mancho. The hidden geometry of ocean flows. Physical Review Letters 105 (2010), 3, 038501-1-038501-4. [2] A. M. Mancho, S. Wiggins, J. Curbelo, C. Mendoza. Lagrangian Descriptors: A Method for Revealing Phase Space Structures of General Time Dependent Dynamical Systems. Communications in Nonlinear Science and Numerical Simulation. 18 (2013) 3530-3557. [3] C. Lopesino, F. Balibrea-Iniesta, S. Wiggins and A. M. Mancho. Lagrangian descriptors for two dimensional, area preserving autonomous and nonautonomous maps. Communications in Nonlinear Science and Numerical Simulations, 27 (2015) (1-3), 40-51. [4] C. Lopesino, F. Balibrea-Iniesta, V. J. García-Garrido, S. Wiggins, and A

  13. Structures of small mixed krypton-xenon clusters.

    Science.gov (United States)

    Nagasaka, Masanari; Kosugi, Nobuhiro; Rühl, Eckart

    2012-06-21

    Structures of small mixed krypton-xenon clusters of different compositions with an average size of 30-37 atoms are investigated. The Kr 3d(5/2) and Xe 4d(5/2) surface core level shifts and photoelectron intensities originating from corner, edge, and face/bulk sites are analyzed by using soft x-ray photoelectron spectroscopy. Structural models are derived from these experiments, which are confirmed by theoretical simulation taking induced dipole interactions into account. It is found that one or two small Xe cores are partly embedded in the surface of the Kr clusters. These may grow and merge leading to a phase separation between the two rare gas moieties in mixed clusters with increasing the Xe content.

  14. The structural transition of the Na_{309} clusters

    Science.gov (United States)

    Reyes-Nava, Juan A.; Moreira, Joel; Pantoja, Joel; Ibáñez, Guillermo R.; Garzón, Ignacio L.

    2016-09-01

    Theoretical insights are provided for understanding why the structural changes detected by photoelectronic measurements on the canonical ensemble of clusters Na_{309} do not induce any signal on their experimental specific heat. The cooling down of a collection of these clusters, whose atomic interactions are modeled with the Gupta potential, reveals that Na_{309} has indeed two configurations of enhanced stability. The most stable one is a perfect icosahedral structure (ico configuration), just as was determined by experiments. The candidate derived from the interaction model for the unknown configuration is a kind of hcp variation of the first (ico-hcp configuration). It has more atoms with low coordination, but also more atoms with high coordination. But the difference between the quantities of the first ones is greater than the difference between the amounts of the second ones, causing a slight loss of the cluster cohesion. Additionally, the properties of an ensemble of Na_{309} clusters in thermodynamic equilibrium were determined. The comparison between theoretical and experimental results shows that the model only reproduces the properties of the solid-solid transition. However, its predictions for the melting and premelting are wrong. We suggest that both failures could be consequences of only one elementary fault: the underestimation of the cohesion of the atoms with low coordination. This source of error of the model would not affect the description of the structural transition, since this transformation is essentially caused by clusters made up of atoms with high coordination. In spite of its mistakes, the model allowed to determine for the first time a candidate for the unknown solid phase of these clusters. This structure, as well as the elementary fault suggested for the model, must be confirmed by ab-initio calculations.

  15. The impact of structural relaxation on spin polarization and magnetization reversal of individual nano structures studied by spin-polarized scanning tunneling microscopy.

    Science.gov (United States)

    Sander, Dirk; Phark, Soo-Hyon; Corbetta, Marco; Fischer, Jeison A; Oka, Hirofumi; Kirschner, Jürgen

    2014-10-01

    The application of low temperature spin-polarized scanning tunneling microscopy and spectroscopy in magnetic fields for the quantitative characterization of spin polarization, magnetization reversal and magnetic anisotropy of individual nano structures is reviewed. We find that structural relaxation, spin polarization and magnetic anisotropy vary on the nm scale near the border of a bilayer Co island on Cu(1 1 1). This relaxation is lifted by perimetric decoration with Fe. We discuss the role of spatial variations of the spin-dependent electronic properties within and at the edge of a single nano structure for its magnetic properties.

  16. Using polarized Raman spectroscopy and the pseudospectral method to characterize molecular structure and function

    Science.gov (United States)

    Weisman, Andrew L.

    number of polarized Raman properties of a sample given common output from electronic structure calculations. In Part II, we apply the pseudospectral method to other areas of scientific importance requiring a deeper understanding of molecular structure and function. First, we use it to accurately determine the frequencies of vibrational tags on biomolecules that can be detected in real-time using stimulated Raman spectroscopy. Next, we evaluate the performance of the pseudospectral method for calculating excited-state energies and energy gradients of large molecules -- another new application of the pseudospectral method -- showing that the calculations run much more quickly than those using the analytic method. Finally, we use the pseudospectral method to simulate the bottleneck process of a solar cell used for water splitting, a promising technology for converting the sun's energy into hydrogen fuel. We apply the speed of the pseudospectral method by modeling the relevant part of the system as a large, explicitly passivated titanium dioxide nanoparticle and simulating it realistically using hybrid density functional theory with an implicit solvent model, yielding insight into the physical nature of the rate-limiting step of water splitting. These results further validate the particularly fast and accurate simulation methodologies used, opening the door to efficient and realistic cluster-based, fully quantum-mechanical simulations of the bottleneck process of a promising technology for clean solar energy conversion. Taken together, we show how both polarized Raman spectroscopy and the pseudospectral method are effective tools for analyzing the structure and function of important molecular systems.

  17. Measurement of the Polarized Structure Function $g_1^p$ at HERA

    CERN Document Server

    Ball, R.D.; Forte, S.; Hughes, V.W.; Lichtenstadt, J.; Ridolfi, G.; Ball, Richard D.; Deshpande, Abhay; Forte, Stefano; Hughes, Vernon W.; Lichtenstadt, Jechiel; Ridolfi, Giovanni

    1996-01-01

    We present estimates of possible data on spin-dependent asymmetries in inclusive scattering of high energy polarized electrons by high energy polarized protons at HERA, including statistical errors, and discuss systematic uncertainties. We show that these data would shed light on the small x behaviour of the polarized structure function g_1, and would reduce substantially the uncertainty on the determination of the polarized gluon distribution.

  18. A workshop report on nuclear reaction and cluster structure

    International Nuclear Information System (INIS)

    1985-01-01

    A work shop was held in June 1984 at RCNP (Research Center for Nuclear Physics), Osaka University, to discuss theory of nuclear reactions based on studies from microscopic or cluster structure viewpoints. About forty researchers participated in this work shop and 27 paperes were presented. All these papers with English abstracts are gathered in this collective report. (Aoki, K.)

  19. Structures and energetics of small lead cluster ions.

    Science.gov (United States)

    Kelting, Rebecca; Otterstätter, Robin; Weis, Patrick; Drebov, Nedko; Ahlrichs, Reinhart; Kappes, Manfred M

    2011-01-14

    By a combination of gas phase ion mobility measurements and relativistic density functional theory calculations with inclusion of spin-orbit coupling, we assign structures of lead cluster cations and anions in the range between 4 and 15 atoms. We find a planar rhombus for the tetramer, a trigonal bipyramid for the pentamer, and a pentagonal bipyramid for the heptamer, independent of charge state. For the hexamer, the cation and anion structures differ: we find an octahedron for the anion while the cation consists of fused tetrahedra. For the octamer, we find in both cases structures based on the pentagonal bipyramid motif plus adatom. For the larger clusters investigated we always find different structures for cations and anions. For example, Pb(12)(-) is confirmed to be a hollow icosahedron while Pb(12)(+) is a truncated filled icosahedron. Pb(13)(+) is a filled icosahedron but Pb(13)(-) is a hollow icosahedron with the additional atom capping a face. In order to get experimental information on the relative stabilities, we investigated the collision induced dissociation mass spectra for the different cluster sizes and charge states, and observe a strong correlation with the calculated fragmentation energies. Up to n = 13 the main fragmentation channel is atom loss; for the larger cluster sizes we observe fission into two large fragments. This channel is dominant for larger anions, less pronounced but clearly present for the cations.

  20. Electronic Structure of Au25 Clusters: Between Discrete and Continuous

    KAUST Repository

    Katsiev, Khabiboulakh

    2016-07-15

    Here, an approach based on synchrotron resonant photoemission is emplyed to explore the transition between quantization and hybridization of the electronic structure in atomically precise ligand-stabilized nanoparticles. While the presence of ligands maintains quantization in Au25 clusters, their removal renders increased hybridization of the electronic states at the vicinity of the Fermi level. These observations are supported by DFT studies.

  1. Benzyl alcohol–ammonia (1: 1) cluster structure investigated by ...

    Indian Academy of Sciences (India)

    Laser-induced fluorescence excitation and IR-UV double resonance spectroscopy have been used to determine the hydrogen-bonded structure of benzyl alcohol-ammonia (1:1) cluster in a jet-cooled molecular beam. In addition, ab initio quantum chemical calculations have been performed at HF/6-31G and HF/6-31G(d, ...

  2. Structure of large argon clusters ArN, 10 3

    NARCIS (Netherlands)

    van de Waal, B.W.; Torchet, G.; de Feraudy, M.F.

    2000-01-01

    Contrary to expectation, large argon clusters ArN,103structure. Rather they contain a mixture of fcc, hcp, and random close-packed regions, with no significant preference for fcc. This can be concluded from a simulation of observed electron diffraction

  3. Study on the thermal structure of the Venusian polar atmosphere

    Science.gov (United States)

    Takamura, M.; Taguchi, M.; Fukuhara, T.; Kouyama, T.; Imamura, T.; Sato, T. M.; Futaguchi, M.; Yamada, T.; Nakamura, M.; Iwagami, N.; Suzuki, M.; Ueno, M.; Sato, M.; Hashimoto, G. L.; Takagi, S.

    2017-12-01

    The Venus atmosphere exhibits characteristic thermal features called `polar dipoles' and `polar collars' in both polar regions. The polar dipole which locates around the center of the polar region is warmer than mid-latitudes and the polar collar surrounding the polar dipole is colder than the other regions at the same altitude. These features were revealed by infrared observations of Venus by the previous missions. The previous observations showed that shapes of the polar dipoles can be characterized by three patterns which are the zonal wave numbers of 0-2, and that they change with time. The rotation periods of polar dipoles were determined to be 2.5 and 2.8-3.2 Earth days for the southern and northern polar regions, respectively. It has not been clear that the difference and variability in the rotation period is due to just a temporal variation, influence of solar activity, or other reasons. Sato et al. compared the appearances of both polar hot regions by a ground-based observation, rotation of the hot regions is synchronized between the northern and southern hemispheres. However, rotation periods of the northern and southern polar dipoles have not yet been directly compared. The Japanese Venus orbiter Akatsuki is a planetary meteorological satellite aiming at understanding the atmosphere dynamics of Venus. The Longwave Infrared Camera (LIR), observes thermal emission from the cloud top ( 65km). Akatsuki is in an equatorial orbit, which is suitable for simultaneous observations of both northern and southern polar regions. Rotation periods of polar vortices were derived using the LIR data by tracking a zonal position of maximum temperature. The rotation periods of polar vortices of southern and northern hemispheres are determined to be 3.0 - 8.2 and 1.6 - 5.5 Earth days, respectively (Fig.1). These rotation periods of southern polar vortex are longer than the values observed in the past. As a next step, we will derive rotation periods of the polar vortices for

  4. NKp46 clusters at the immune synapse and regulates NK cell polarization

    Directory of Open Access Journals (Sweden)

    Uzi eHadad

    2015-09-01

    Full Text Available Natural killer cells play an important role in first-line defense against tumor and virus-infected cells. The activity of NK cells is tightly regulated by a repertoire of cell-surface expressed inhibitory and activating receptors. NKp46 is a major NK cell activating receptor that is involved in the elimination of target cells. NK cells form different types of synapses that result in distinct functional outcomes: cytotoxic, inhibitory, and regulatory. Recent studies revealed that complex integration of NK receptor signaling controls cytoskeletal rearrangement and other immune synapse-related events. However the distinct nature by which NKp46 participates in NK immunological synapse formation and function remains unknown. In this study we determined that NKp46 forms microclusters structures at the immune synapse between NK cells and target cells. Over-expression of human NKp46 is correlated with increased accumulation of F-actin mesh at the immune synapse. Concordantly, knock-down of NKp46 in primary human NK cells decreased recruitment of F-actin to the synapse. Live cell imaging experiments showed a linear correlation between NKp46 expression and lytic granules polarization to the immune synapse. Taken together, our data suggest that NKp46 signaling directly regulates the NK lytic immune synapse from early formation to late function.

  5. Exploring biological network structure with clustered random networks

    Directory of Open Access Journals (Sweden)

    Bansal Shweta

    2009-12-01

    Full Text Available Abstract Background Complex biological systems are often modeled as networks of interacting units. Networks of biochemical interactions among proteins, epidemiological contacts among hosts, and trophic interactions in ecosystems, to name a few, have provided useful insights into the dynamical processes that shape and traverse these systems. The degrees of nodes (numbers of interactions and the extent of clustering (the tendency for a set of three nodes to be interconnected are two of many well-studied network properties that can fundamentally shape a system. Disentangling the interdependent effects of the various network properties, however, can be difficult. Simple network models can help us quantify the structure of empirical networked systems and understand the impact of various topological properties on dynamics. Results Here we develop and implement a new Markov chain simulation algorithm to generate simple, connected random graphs that have a specified degree sequence and level of clustering, but are random in all other respects. The implementation of the algorithm (ClustRNet: Clustered Random Networks provides the generation of random graphs optimized according to a local or global, and relative or absolute measure of clustering. We compare our algorithm to other similar methods and show that ours more successfully produces desired network characteristics. Finding appropriate null models is crucial in bioinformatics research, and is often difficult, particularly for biological networks. As we demonstrate, the networks generated by ClustRNet can serve as random controls when investigating the impacts of complex network features beyond the byproduct of degree and clustering in empirical networks. Conclusion ClustRNet generates ensembles of graphs of specified edge structure and clustering. These graphs allow for systematic study of the impacts of connectivity and redundancies on network function and dynamics. This process is a key step in

  6. Structural and optical properties of Si-doped Ag clusters

    KAUST Repository

    Mokkath, Junais Habeeb

    2014-03-06

    The structural and optical properties of AgN and Ag N-1Si1 (neutral, cationic, and anionic) clusters (N = 5 to 12) are systematically investigated using the density functional based tight binding method and time-dependent density functional theory, providing insight into recent experiments. The gap between the highest occupied and lowest unoccupied molecular orbitals and therefore the optical spectrum vary significantly under Si doping, which enables flexible tuning of the chemical and optical properties of Ag clusters. © 2014 American Chemical Society.

  7. Dynamic analysis of clustered building structures using substructures methods

    International Nuclear Information System (INIS)

    Leimbach, K.R.; Krutzik, N.J.

    1989-01-01

    The dynamic substructure approach to the building cluster on a common base mat starts with the generation of Ritz-vectors for each building on a rigid foundation. The base mat plus the foundation soil is subjected to kinematic constraint modes, for example constant, linear, quadratic or cubic constraints. These constraint modes are also imposed on the buildings. By enforcing kinematic compatibility of the complete structural system on the basis of the constraint modes a reduced Ritz model of the complete cluster is obtained. This reduced model can now be analyzed by modal time history or response spectrum methods

  8. Unpolarized nucleon structure studies utilizing polarized electromagnetic probes

    International Nuclear Information System (INIS)

    Arrington, J.

    2009-01-01

    By the mid-1980s, measurements of the nucleon form factors had reached a stage where only slow, incremental progress was possible using unpolarized electron scattering. The development of high quality polarized beams, polarized targets, and recoil polarimeters led to a renaissance in the experimental program. I provide an overview of the changes in the field in the last ten years, which were driven by the dramatically improved data made possible by a new family of tools to measure polarization observables

  9. Angular structure of light polarization and singularities in transmittance of nematic liquid crystal cells

    Science.gov (United States)

    Kiselev, Alexei D.; Vovk, Roman G.; Buinyi, Igor O.; Soskin, Marat S.

    2007-06-01

    We study the angular structure of polarization of light transmitted through a nematic liquid crystal (NLC) cell by analyzing the polarization state as a function of the incidence angles. Our theoretical results are obtained by evaluating the Stokes parameters that characterize the polarization state of plane waves propagating through the NLC layer at varying direction of incidence. Using the Stokes polarimetry technique we carried out the measurements of the polarization resolved conoscopic patterns emerging after the homeotropically aligned NLC cell illuminated by the convergent light beam. The resulting polarization resolved angular patterns are described both theoretically and experimentally in terms of the polarization singularities such as C-points (points of circular polarization) and L-lines (lines of linear polarization). When the ellipticity of the incident light varies, the angular patterns are found to undergo transformations involving the processes of creation and annihilation of the C-points.

  10. Visual Analysis and Processing of Clusters Structures in Multidimensional Datasets

    Science.gov (United States)

    Bondarev, A. E.

    2017-05-01

    The article is devoted to problems of visual analysis of clusters structures for a multidimensional datasets. For visual analyzing an approach of elastic maps design [1,2] is applied. This approach is quite suitable for processing and visualizing of multidimensional datasets. To analyze clusters in original data volume the elastic maps are used as the methods of original data points mapping to enclosed manifolds having less dimensionality. Diminishing the elasticity parameters one can design map surface which approximates the multidimensional dataset in question much better. Then the points of dataset in question are projected to the map. The extension of designed map to a flat plane allows one to get an insight about the cluster structure of multidimensional dataset. The approach of elastic maps does not require any a priori information about data in question and does not depend on data nature, data origin, etc. Elastic maps are usually combined with PCA approach. Being presented in the space based on three first principal components the elastic maps provide quite good results. The article describes the results of elastic maps approach application to visual analysis of clusters for different multidimensional datasets including medical data.

  11. A new strategy for earthquake focal mechanisms using waveform-correlation-derived relative polarities and cluster analysis: Application to the 2014 Long Valley Caldera earthquake swarm

    Science.gov (United States)

    Shelly, David R.; Hardebeck, Jeanne L.; Ellsworth, William L.; Hill, David P.

    2016-01-01

    In microseismicity analyses, reliable focal mechanisms can typically be obtained for only a small subset of located events. We address this limitation here, presenting a framework for determining robust focal mechanisms for entire populations of very small events. To achieve this, we resolve relative P and S wave polarities between pairs of waveforms by using their signed correlation coefficients—a by-product of previously performed precise earthquake relocation. We then use cluster analysis to group events with similar patterns of polarities across the network. Finally, we apply a standard mechanism inversion to the grouped data, using either catalog or correlation-derived P wave polarity data sets. This approach has great potential for enhancing analyses of spatially concentrated microseismicity such as earthquake swarms, mainshock-aftershock sequences, and industrial reservoir stimulation or injection-induced seismic sequences. To demonstrate its utility, we apply this technique to the 2014 Long Valley Caldera earthquake swarm. In our analysis, 85% of the events (7212 out of 8494 located by Shelly et al. [2016]) fall within five well-constrained mechanism clusters, more than 12 times the number with network-determined mechanisms. Of the earthquakes we characterize, 3023 (42%) have magnitudes smaller than 0.0. We find that mechanism variations are strongly associated with corresponding hypocentral structure, yet mechanism heterogeneity also occurs where it cannot be resolved by hypocentral patterns, often confined to small-magnitude events. Small (5–20°) rotations between mechanism orientations and earthquake location trends persist when we apply 3-D velocity models and might reflect a geometry of en echelon, interlinked shear, and dilational faulting.

  12. Fine structure and optical properties of biological polarizers in crustaceans and cephalopods

    Science.gov (United States)

    Chiou, Tsyr-Huei; Caldwell, Roy L.; Hanlon, Roger T.; Cronin, Thomas W.

    2008-04-01

    The lighting of the underwater environment is constantly changing due to attenuation by water, scattering by suspended particles, as well as the refraction and reflection caused by the surface waves. These factors pose a great challenge for marine animals which communicate through visual signals, especially those based on color. To escape this problem, certain cephalopod mollusks and stomatopod crustaceans utilize the polarization properties of light. While the mechanisms behind the polarization vision of these two animal groups are similar, several distinctive types of polarizers (i.e. the structure producing the signal) have been found in these animals. To gain a better knowledge of how these polarizers function, we studied the relationships between fine structures and optical properties of four types of polarizers found in cephalopods and stomatopods. Although all the polarizers share a somewhat similar spectral range, around 450- 550 nm, the reflectance properties of the signals and the mechanisms used to produce them have dramatic differences. In cephalopods, stack-plates polarizers produce the polarization patterns found on the arms and around their eyes. In stomatopods, we have found one type of beam-splitting polarizer based on photonic structures and two absorptive polarizer types based on dichroic molecules. These stomatopod polarizers may be found on various appendages, and on the cuticle covering dorsal or lateral sides of the animal. Since the efficiencies of all these polarizer types are somewhat sensitive to the change of illumination and viewing angle, how these animals compensate with different behaviors or fine structural features of the polarizer also varies.

  13. Cluster formation restricts dynamic nuclear polarization of xenon in solid mixtures

    DEFF Research Database (Denmark)

    Kuzma, N. N.; Pourfathi, M.; Kara, H.

    2012-01-01

    During dynamic nuclear polarization (DNP) at 1.5 K and 5 T, Xe-129 nuclear magnetic resonance (NMR) spectra of a homogeneous xenon/1-propanol/trityl-radical solid mixture exhibit a single peak, broadened by H-1 neighbors. A second peak appears upon annealing for several hours at 125 K. Its charac....... Subsequent DNP system modifications designed to reduce the overheating resulted in four-fold increase of Xe-129 polarization, from 5.3% to 21%. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4751021]...

  14. Nickel-aluminum alloy clusters -- structural and dynamical properties

    Energy Technology Data Exchange (ETDEWEB)

    Jellinek, J.; Krissinel, E.B. [Argonne National Lab., IL (United States). Chemistry Div.

    1997-08-01

    Structural and dynamical properties of mixed Ni{sub n}Al{sub m} alloy clusters mimicked by a many-body potential are studied computationally for all the possible compositions n and m such that n + m = 13. It is shown that the manifold of the usually very large number of the different possible structural forms can be systematized by introducing classes of structures corresponding to the same concentration of the components, geometry and type of the central atom. General definitions of mixing energy and mixing coefficient are introduced, and it is shown that the energy ordering of the structural forms within each class is governed by the mixing coefficient. The peculiarities of the solid-to-liquid-like transition are described as a function of the concentration of the two types of atoms. These peculiarities are correlated with and explained in terms of the energy spectra of the structural forms. Class-dependent features of the dynamics are described and analyzed.

  15. Anisotropic structures of some microorganisms studied by polarization microscopy

    Czech Academy of Sciences Publication Activity Database

    Žižka, Zdeněk

    2014-01-01

    Roč. 59, č. 5 (2014), s. 363-368 ISSN 0015-5632 Institutional support: RVO:61388971 Keywords : Polarization microscopy * microorganism Subject RIV: EE - Microbiology, Virology Impact factor: 1.000, year: 2014

  16. Structural Parameters of Star Clusters: Signal to Noise Effects

    Directory of Open Access Journals (Sweden)

    Narbutis D.

    2015-09-01

    Full Text Available We study the impact of photometric signal to noise on the accuracy of derived structural parameters of unresolved star clusters using MCMC model fitting techniques. Star cluster images were simulated as a smooth surface brightness distribution following a King profile convolved with a point spread function. The simulation grid was constructed by varying the levels of sky background and adjusting the cluster’s flux to a specified signal to noise. Poisson noise was introduced to a set of cluster images with the same input parameters at each node of the grid. Model fitting was performed using “emcee” algorithm. The presented posterior distributions of the parameters illustrate their uncertainty and degeneracies as a function of signal to noise. By defining the photometric aperture containing 80% of the cluster’s flux, we find that in all realistic sky background level conditions a signal to noise ratio of ~50 is necessary to constrain the cluster’s half-light radius to an accuracy better than ~20%. The presented technique can be applied to synthetic images simulating various observations of extragalactic star clusters.

  17. Spectral methods and cluster structure in correlation-based networks

    Science.gov (United States)

    Heimo, Tapio; Tibély, Gergely; Saramäki, Jari; Kaski, Kimmo; Kertész, János

    2008-10-01

    We investigate how in complex systems the eigenpairs of the matrices derived from the correlations of multichannel observations reflect the cluster structure of the underlying networks. For this we use daily return data from the NYSE and focus specifically on the spectral properties of weight W=|-δ and diffusion matrices D=W/sj-δ, where C is the correlation matrix and si=∑jW the strength of node j. The eigenvalues (and corresponding eigenvectors) of the weight matrix are ranked in descending order. As in the earlier observations, the first eigenvector stands for a measure of the market correlations. Its components are, to first approximation, equal to the strengths of the nodes and there is a second order, roughly linear, correction. The high ranking eigenvectors, excluding the highest ranking one, are usually assigned to market sectors and industrial branches. Our study shows that both for weight and diffusion matrices the eigenpair analysis is not capable of easily deducing the cluster structure of the network without a priori knowledge. In addition we have studied the clustering of stocks using the asset graph approach with and without spectrum based noise filtering. It turns out that asset graphs are quite insensitive to noise and there is no sharp percolation transition as a function of the ratio of bonds included, thus no natural threshold value for that ratio seems to exist. We suggest that these observations can be of use for other correlation based networks as well.

  18. Spin structure function measurements with polarized protons and electrons at HERA

    International Nuclear Information System (INIS)

    Ball, R.D.; Deshpande, A.; Forte, S.; Hughes, V.W.; Lichtenstadt, J.; Ridolfi, G.

    1995-01-01

    Useful insights into the spin structure functions of the nucleon can be achieved by measurements of spin-dependent asymmetries in inclusive scattering of high energy polarized electrons by high energy polarized protons at HERA. Such an experiment would be a natural extension of the polarized lepton-nucleon scattering experiments presently carried out at CERN and SLAC. We present here estimates of possible data in the extended kinematic range of HERA and associated statistical errors. (orig.)

  19. Fine structure in the cluster decays of the translead nuclei

    International Nuclear Information System (INIS)

    Dumitrescu, O.; Cioaca, C.

    1994-06-01

    Within the one level R-matrix approach several hindrance factors for the radioactive decays in which are emitted α and other nuclei (such as 14 C and 20 O) are calculated. The interior wave functions are supposed to be given by the shell model with effective residual interactions. The exterior wave functions are calculated from a cluster - nucleus double - folding model potential with the M3Y interaction. As examples of the cluster decay fine structure we analyzed the particular cases of α - decay of 255 Fm, 14 C - decay of 223 Ra and 20 O - decay of 229 Th and 225 Fm. Good agreement with the experimental data is obtained. (author). 38 refs, 6 tabs

  20. NoFold: RNA structure clustering without folding or alignment.

    Science.gov (United States)

    Middleton, Sarah A; Kim, Junhyong

    2014-11-01

    Structures that recur across multiple different transcripts, called structure motifs, often perform a similar function-for example, recruiting a specific RNA-binding protein that then regulates translation, splicing, or subcellular localization. Identifying common motifs between coregulated transcripts may therefore yield significant insight into their binding partners and mechanism of regulation. However, as most methods for clustering structures are based on folding individual sequences or doing many pairwise alignments, this results in a tradeoff between speed and accuracy that can be problematic for large-scale data sets. Here we describe a novel method for comparing and characterizing RNA secondary structures that does not require folding or pairwise alignment of the input sequences. Our method uses the idea of constructing a distance function between two objects by their respective distances to a collection of empirical examples or models, which in our case consists of 1973 Rfam family covariance models. Using this as a basis for measuring structural similarity, we developed a clustering pipeline called NoFold to automatically identify and annotate structure motifs within large sequence data sets. We demonstrate that NoFold can simultaneously identify multiple structure motifs with an average sensitivity of 0.80 and precision of 0.98 and generally exceeds the performance of existing methods. We also perform a cross-validation analysis of the entire set of Rfam families, achieving an average sensitivity of 0.57. We apply NoFold to identify motifs enriched in dendritically localized transcripts and report 213 enriched motifs, including both known and novel structures. © 2014 Middleton and Kim; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

  1. Structure and energetics of clusters relevant to thorium tetrachloride melts

    International Nuclear Information System (INIS)

    Akdeniz, Z.; Tosi, M.P.

    2000-08-01

    We study within an ionic model the structure and the energetics of neutral and charged clusters which may exist as structural units in molten ThCl 4 and in its liquid mixtures with alkali chlorides, with reference to Raman scattering experiments by Photiadis and Papatheodorou. As stressed by these authors, the most striking facts for ThCl 4 in comparison with other tetrachlorides (and in particular with ZrCl 4 ) are the appreciable ionic conductivity of the pure melt and the continuous structural changes which occur in the melt mixtures with varying composition. After adjusting our model to data on the isolated ThCl 4 tetrahedral molecule, we evaluate (i) the Th 2 Cl 8 dimer and the singly charged species obtained by chlorine-ion transfer between two such neutral dimers; (ii) the ThCl 6 and ThCl 7 clusters both as charged anions and as alkali -compensated species; and (iii) various oligomers carrying positive or negative double charges. Our study shows that the characteristic structural properties of the ThCl 4 compound and of the alkali-Th chloride systems are the consequence of the relatively high ionic character of the binding, which is already evident in the isolated ThCl 4 molecular monomer. (author)

  2. Ligand induced structural isomerism in phosphine coordinated gold clusters revealed by ion mobility mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Ligare, Marshall R.; Baker, Erin M.; Laskin, Julia; Johnson, Grant E.

    2017-01-01

    Structural isomerism in ligated gold clusters is revealed using electrospray ionization ion mobility spectrometry mass spectrometry. Phosphine ligated Au8 clusters are shown to adopt more “extended” type structures with increasing exchange of methyldiphenylphosphine (MePPh2) for triphenylphosphine (PPh3). These ligand-dependant structure-property relationships are critical to applications of clusters in catalysis.

  3. PSPP: a protein structure prediction pipeline for computing clusters.

    Directory of Open Access Journals (Sweden)

    Michael S Lee

    2009-07-01

    Full Text Available Protein structures are critical for understanding the mechanisms of biological systems and, subsequently, for drug and vaccine design. Unfortunately, protein sequence data exceed structural data by a factor of more than 200 to 1. This gap can be partially filled by using computational protein structure prediction. While structure prediction Web servers are a notable option, they often restrict the number of sequence queries and/or provide a limited set of prediction methodologies. Therefore, we present a standalone protein structure prediction software package suitable for high-throughput structural genomic applications that performs all three classes of prediction methodologies: comparative modeling, fold recognition, and ab initio. This software can be deployed on a user's own high-performance computing cluster.The pipeline consists of a Perl core that integrates more than 20 individual software packages and databases, most of which are freely available from other research laboratories. The query protein sequences are first divided into domains either by domain boundary recognition or Bayesian statistics. The structures of the individual domains are then predicted using template-based modeling or ab initio modeling. The predicted models are scored with a statistical potential and an all-atom force field. The top-scoring ab initio models are annotated by structural comparison against the Structural Classification of Proteins (SCOP fold database. Furthermore, secondary structure, solvent accessibility, transmembrane helices, and structural disorder are predicted. The results are generated in text, tab-delimited, and hypertext markup language (HTML formats. So far, the pipeline has been used to study viral and bacterial proteomes.The standalone pipeline that we introduce here, unlike protein structure prediction Web servers, allows users to devote their own computing assets to process a potentially unlimited number of queries as well as perform

  4. Polar cap hot patches: Enhanced density structures different from the classical patches in the ionosphere

    Science.gov (United States)

    Zhang, Q.-H.; Ma, Y.-Z.; Jayachandran, P. T.; Moen, J.; Lockwood, M.; Zhang, Y.-L.; Foster, J. C.; Zhang, S.-R.; Wang, Y.; Themens, D. R.; Zhang, B.-C.; Xing, Z. Y.

    2017-08-01

    Based on in situ and ground-based observations, a new type of "polar cap hot patch" has been identified that is different from the classical polar cap enhanced density structure (cold patches). Comparing with the classical polar cap patches, which are transported from the dayside sunlit region with dense and cold plasma, the polar cap hot patches are associated with particle precipitations (therefore field-aligned currents), ion upflows, and flow shears. The hot patches may have the same order of density enhancement as classical patches in the topside ionosphere, suggesting that the hot patches may be produced by transported photoionization plasma into flow channels. Within the flow channels, the hot patches have low-energy particle precipitation and/or ion upflows associated with field-aligned currents and flow shears. Corresponding Global Navigation Satellite System (GNSS) signal scintillation measurements indicate that hot patches may produce slightly stronger radio signal scintillation in the polar cap region than classical patches. A new type of polar cap patches, "polar cap hot patches," is identified to differentiate enhanced density structures from classical patches. Hot patches are associated with particle precipitations, ion upflows, field-aligned currents, and shear flows in the polar cap. Hot patches may lead to slightly stronger ionospheric scintillations of GNSS signals in the polar cap region than classical patches.

  5. Euphausiid population structure and grazing in the Antarctic Polar ...

    African Journals Online (AJOL)

    The daily ration estimates of autotrophic carbon for the euphausiids suggest that phytoplankton represent a minor component in their diets, with only the sub-adult E. vallentini consuming sufficient phytoplankton to meet their daily carbon requirements. Keywords: euphausiid; ingestion; Polar Frontal Zone; population ...

  6. The Large Scale Structure: Polarization Aspects R. F. Pizzo

    Indian Academy of Sciences (India)

    polarized filaments at the borders of the central radio halo. ... Halo models can be grouped in two main classes: (i) primary models, where electrons undergo in-situ acceleration by turbulent gas motion or by shocks (e.g. Brunetti et al. ..... location of the filaments, therefore, should be considered as due to a projection effect.

  7. Structure and Mobility of Metal Clusters in MOFs: Au, Pd, and AuPd Clusters in MOF-74

    DEFF Research Database (Denmark)

    Vilhelmsen, Lasse; Walton, Krista S.; Sholl, David S.

    2012-01-01

    Understanding the adsorption and mobility of metal–organic framework (MOF)-supported metal nanoclusters is critical to the development of these catalytic materials. We present the first theoretical investigation of Au-, Pd-, and AuPd-supported clusters in a MOF, namely MOF-74. We combine density...... functional theory (DFT) calculations with a genetic algorithm (GA) to reliably predict the structure of the adsorbed clusters. This approach allows comparison of hundreds of adsorbed configurations for each cluster. From the investigation of Au8, Pd8, and Au4Pd4 we find that the organic part of the MOF...... is just as important for nanocluster adsorption as open Zn or Mg metal sites. Using the large number of clusters generated by the GA, we developed a systematic method for predicting the mobility of adsorbed clusters. Through the investigation of diffusion paths a relationship between the cluster...

  8. Clustering of H2 molecules encapsulated in fullerene structures

    Science.gov (United States)

    Barajas-Barraza, R. E.; Guirado-López, R. A.

    2002-10-01

    We have performed semiempirical (MNDO) as well as ab initio density-functional theory calculations at T=0 to analyze the hydrogen storage behavior in spheroidal C60 and C82, and cylindrical finite-length (5,5) armchair C and BN fullerenes. We have found that, while chemisorption of individual H atoms to the external surface of the fullerenes is observed, hydrogen atoms cannot be attached to the inner wall of the structures and can only exist in a molecular form inside the fullerenes. We further find that, as a function of the symmetry of the encapsulating cavity and a delicate balance between repulsive energies among H2 molecules inside the structures and those between H2 molecules and the fullerene walls, molecular (H2)N clusters of well defined shape are formed namely: linear configurations, two-dimensional zig-zag and triangular arrays, and three-dimensional structures such as octahedral and icosahedral clusters, as well as helicoidal cylindrical-shape assemblies. In the cylindrical configurations (C and BN tubes), hydrogen atoms are placed inside the structures up to a bond breakage of the fullerene network, which allow us to estimate the maximum storage capacities of the different configurations. Actually, in our closed nanotubes, we relate the bond breakage mechanism to the development of a nonuniform hydrogen accommodation along the tubes, driven by the both highly anisotropic H2-H2 and wall-H2 repulsive interactions. With increasing the number of stored H2, tubes are found to be mainly radially deformed, a fact that reduces (up to ~13%) the energy difference between the highest occupied and lowest unoccupied molecular orbitals in the structures. Finally, saturation of the tube ends with molecular terminations results in stable compounds from which a density-controlled storage of hydrogen seems to be possible.

  9. Topological structure in polarization resolved conoscopic patterns for nematic liquid crystal cells

    Science.gov (United States)

    Buinyi, Igor O.; Denisenko, Vladimir G.; Soskin, Marat S.

    2009-01-01

    We investigate the polarization structure of coherent light, produced by a convergent light beam transmitted through nematic liquid crystal (NLC) cells with different director configurations. Employing solutions to the transmission problem for the case when plane wave propagates through an anisotropic layer, we analyze the arrangement of the topological elements, such as polarization singularities (C points with circular polarization and L lines with linear polarization), saddle points and extrema of polarization azimuth. We observe transformations of the topological structure under the variation of the incident light ellipticity and represent it by corresponding trajectories of topological elements in three-dimensional space. For the cells with uniform and non-uniform director configuration we describe the processes of creation/annihilation of C point pairs, which can be controlled precisely in the case of the cell with non-uniform director. Our experimental measurements for the homeotropically oriented NLC cells are in good agreement with the theoretical predictions.

  10. Ionization energies and structures of lithium doped silicon clusters.

    Science.gov (United States)

    De Haeck, Jorg; Bhattacharyya, Soumen; Le, Hai Thuy; Debruyne, David; Tam, Nguyen Minh; Ngan, Vu Thi; Janssens, Ewald; Nguyen, Minh Tho; Lievens, Peter

    2012-06-28

    We report on a combined experimental and theoretical study of the ionization energies and structures of small lithium doped silicon clusters, SinLim with n = 5-11 and m = 3-6. Photoionization efficiency curves are measured in the 4.68-6.24 eV range and subsequently compared with calculated values of both vertical and adiabatic ionization energies for the lowest energy isomers obtained using density functional theory at the B3LYP/6-311+G(d) level. The evolution of the cluster geometries and ionization energies is studied as a function of the number of silicon and lithium atoms along the SinLi3 (n = 5-11) and Si8Lim (m = 1-6) series, respectively. For most studied sizes good agreement is found between the experimental and the calculated ionization energies for the lowest-energy isomer. In the SinLi3 (n = 5-11) series, positively charged lithium atoms surround a negatively charged silicon framework and mainly act as electron donors. Upon sequential lithium addition along the Si8Lim (m = 1-6) series, the Si8 framework deforms from a rhombic (m = 0, 1) over a tetracapped tetragon (m = 1-4) to a square antiprism (m = 4-6) structure. Subsequent addition of lithium implies the addition of excess electrons to the silicon framework, which is reflected in a decrease of the ionization energy with increasing lithium content. This decrease is non-monotonous and odd-even alternations, reflecting the higher stability of clusters with an even number of electrons, are observed. In addition, post-threshold features in the experimental photoionization efficiency curves of SinLi3 (n = 8-11) may be related to the computed density of states of the corresponding lowest energy isomers.

  11. Functional clustering in hippocampal cultures: relating network structure and dynamics

    International Nuclear Information System (INIS)

    Feldt, S; Dzakpasu, R; Olariu, E; Żochowski, M; Wang, J X; Shtrahman, E

    2010-01-01

    In this work we investigate the relationship between gross anatomic structural network properties, neuronal dynamics and the resultant functional structure in dissociated rat hippocampal cultures. Specifically, we studied cultures as they developed under two conditions: the first supporting glial cell growth (high glial group), and the second one inhibiting it (low glial group). We then compared structural network properties and the spatio-temporal activity patterns of the neurons. Differences in dynamics between the two groups could be linked to the impact of the glial network on the neuronal network as the cultures developed. We also implemented a recently developed algorithm called the functional clustering algorithm (FCA) to obtain the resulting functional network structure. We show that this new algorithm is useful for capturing changes in functional network structure as the networks evolve over time. The FCA detects changes in functional structure that are consistent with expected dynamical differences due to the impact of the glial network. Cultures in the high glial group show an increase in global synchronization as the cultures age, while those in the low glial group remain locally synchronized. We additionally use the FCA to quantify the amount of synchronization present in the cultures and show that the total level of synchronization in the high glial group is stronger than in the low glial group. These results indicate an interdependence between the glial and neuronal networks present in dissociated cultures

  12. Applicability study of the structure-factor phase method for determining the polarity of binary semiconductors.

    Science.gov (United States)

    Cao, Jiefeng; Guo, Chao; Zou, Huamin

    2013-12-01

    The structure-factor phase method of convergent-beam electron diffraction (CBED) has been widely applied as an effective tool in determining the polarity of binary compound materials, for example, the typical sphalerite material, GaAs. However, its validity on other polar materials is still unknown. In this paper we extensively investigated its potential applicability onto 11 AB-type semiconductors by dynamical simulations of CBED. Two key factors during the simulation, the difference between A and B atomic numbers and the sample thickness, are discussed in detail. It was found that this method is efficient to determine the polarity for a sphalerite structure under certain conditions, and, reversely, limited to determine the polarity for a wurtzite structure even though it is very similar to the sphalerite structure.

  13. Fast large-scale clustering of protein structures using Gauss integrals

    DEFF Research Database (Denmark)

    Harder, Tim; Borg, Mikael; Boomsma, Wouter

    2011-01-01

    -workers – and subsequently performing K-means clustering. Conclusions: Compared to current methods, Pleiades dramatically improves on the time needed to perform clustering, and can cluster a signicantly larger number of structures, while providing state-ofthe- art results. The number of low energy structures generated...... trajectories. Results: We present Pleiades, a novel approach to clustering protein structures with a rigorous mathematical underpinning. The method approximates clustering based on the root mean square deviation by rst mapping structures to Gauss integral vectors – which were introduced by Røgen and co......Motivation: Clustering protein structures is an important task in structural bioinformatics. De novo structure prediction, for example, often involves a clustering step for nding the best prediction. Other applications include assigning proteins to fold families and analyzing molecular dynamics...

  14. MBE Growth of Graded Structures for Polarized Electron Emitters

    Energy Technology Data Exchange (ETDEWEB)

    2010-08-25

    SVT Associates, in collaboration with SLAC, have investigated two novel photocathode design concepts in an effort to increase polarization and quantum efficiency. AlGaAsSb/GaAs superlattice photocathodes were fabricated to explore the effect of antimony on device operation. In the second approach, an internal electrical field was created within the superlattice active layer by varying the aluminum composition in AlGaAs/GaAs. A 25% increase in quantum efficiency as a result of the gradient was observed.

  15. Magic pairs and structural transitions in binary metallic clusters.

    Science.gov (United States)

    Cune, Liviu-Cristian

    2012-06-04

    Structures and binding energies for bimetallic clusters consisting of a large variety of atomic species are obtained for all atomic sizes N≤40 and all concentrations, using an interatomic potential derived within a quasi-classical description. It is found that increasing the difference between the two types of atoms leads to a gradual disappearance of the well-known homo-atomic geometric magic numbers and the appearance of magic pairs corresponding to the number of atoms of each atomic species in binary nanostructures with higher stability. This change is accompanied by structural transitions and ground-state↔isomer inversions, induced by changes in composition or concentration. There is a clear tendency towards phase separation, the core-shell radial segregation being predominant (energetically favored) in this model. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Structural properties of transition metal-Sin (n=14-16) atomic clusters

    International Nuclear Information System (INIS)

    Radny, M.W.; Kumar, V.; Kawazoe, Y.

    2003-01-01

    Full text: Structure has a central role in cluster science and is a prerequisite for elucidating many of the properties of clusters. As a consequence, much experimental and theoretical effort has been expended in order to characterize cluster structures. In this paper we demonstrate that the most energetically stable M-Si n clusters (n = 12, 14, 15, and 16) for Group IV elements are conformally limited to the so-called Frank-Kasper (FK) 14, 15 and 16 structures. By exploring the FK configuration space we have also found that the rearrangement of a M-Si FK-type cluster - by attachment of additional Si atoms - transforms the cluster to another FK-type cluster. The latter shows the preferential growth mode for the M-Si n clusters and indicates on the strong magic behaviour of the FK cluster topologies

  17. Detecting Changing Polarization Structures in Sagittarius A* with High Frequency VLBI

    Science.gov (United States)

    Fish, Vincent L.; Doeleman, Sheperd S.; Broderick, Avery E.; Loeb, Abraham; Rogers, Alan E. E.

    2009-12-01

    Sagittarius A* is the source of near infrared, X-ray, radio, and (sub)millimeter emission associated with the supermassive black hole at the Galactic Center. In the submillimeter regime, Sgr A* exhibits time-variable linear polarization on timescales corresponding to errors. Although the source-integrated linear polarization fraction in the models is typically only a few percent, the linear polarization fraction on small angular scales can be much higher, enabling the detection of changes in the polarimetric structure of Sgr A* on a wide variety of baselines. The shortest baselines track the source-integrated linear polarization fraction, while longer baselines are sensitive to polarization substructures that are beam-diluted by connected-element interferometry. The detection of periodic variability in source polarization should not be significantly affected even if instrumental polarization terms cannot be calibrated out. As more antennas are included in the (sub)millimeter-VLBI array, observations with full polarization will provide important new diagnostics to help disentangle intrinsic source polarization from Faraday rotation effects in the accretion and outflow region close to the black hole event horizon.

  18. The Structure of the Young Star Cluster NGC 6231. II. Structure, Formation, and Fate

    Science.gov (United States)

    Kuhn, Michael A.; Getman, Konstantin V.; Feigelson, Eric D.; Sills, Alison; Gromadzki, Mariusz; Medina, Nicolás; Borissova, Jordanka; Kurtev, Radostin

    2017-12-01

    The young cluster NGC 6231 (stellar ages ˜2-7 Myr) is observed shortly after star formation activity has ceased. Using the catalog of 2148 probable cluster members obtained from Chandra, VVV, and optical surveys (Paper I), we examine the cluster’s spatial structure and dynamical state. The spatial distribution of stars is remarkably well fit by an isothermal sphere with moderate elongation, while other commonly used models like Plummer spheres, multivariate normal distributions, or power-law models are poor fits. The cluster has a core radius of 1.2 ± 0.1 pc and a central density of ˜200 stars pc-3. The distribution of stars is mildly mass segregated. However, there is no radial stratification of the stars by age. Although most of the stars belong to a single cluster, a small subcluster of stars is found superimposed on the main cluster, and there are clumpy non-isotropic distributions of stars outside ˜4 core radii. When the size, mass, and age of NGC 6231 are compared to other young star clusters and subclusters in nearby active star-forming regions, it lies at the high-mass end of the distribution but along the same trend line. This could result from similar formation processes, possibly hierarchical cluster assembly. We argue that NGC 6231 has expanded from its initial size but that it remains gravitationally bound.

  19. (Electronic structure and reactivities of transition metal clusters)

    Energy Technology Data Exchange (ETDEWEB)

    1992-01-01

    The following are reported: theoretical calculations (configuration interaction, relativistic effective core potentials, polyatomics, CASSCF); proposed theoretical studies (clusters of Cu, Ag, Au, Ni, Pt, Pd, Rh, Ir, Os, Ru; transition metal cluster ions; transition metal carbide clusters; bimetallic mixed transition metal clusters); reactivity studies on transition metal clusters (reactivity with H{sub 2}, C{sub 2}H{sub 4}, hydrocarbons; NO and CO chemisorption on surfaces). Computer facilities and codes to be used, are described. 192 refs, 13 figs.

  20. Structures of tin cluster cations Sn3(+) to Sn15(+).

    Science.gov (United States)

    Drebov, Nedko; Oger, Esther; Rapps, Thomas; Kelting, Rebecca; Schooss, Detlef; Weis, Patrick; Kappes, Manfred M; Ahlrichs, Reinhart

    2010-12-14

    We employ a combination of ion mobility measurements and an unbiased systematic structure search with density functional theory methods to study structure and energetics of gas phase tin cluster cations, Sn(n)(+), in the range of n = 3-15. For Sn(13)(+) we also carry out trapped ion electron diffraction measurements to ascertain the results obtained by the other procedures. The structures for the smaller systems are most easily described by idealized point group symmetries, although they are all Jahn-Teller distorted: D(3h) (trigonal bipyramid), D(4h) (octahedron), D(5h) (pentagonal bipyramid) for n = 5, 6, and 7. For the larger systems we find capped D(5h) for Sn(8)(+) and Sn(9)(+), D(3h) (tricapped trigonal prism) and D(4d) (bicapped squared antiprism) plus adatoms for n = 10, 11, 14, and 15. A centered icosahedron with a peripheral atom removed is the dominant motif in Sn(12)(+). For Sn(13)(+) the calculations predict a family of virtually isoenergetic isomers, an icosahedron and slightly distorted icosahedra, which are about 0.25 eV below two C(1) structures. The experiments indicate the presence of two structures, one from the I(h) family and a prolate C(1) isomer based on fused deltahedral moieties.

  1. Size and composition dependence of the frozen structures in Co-based bimetallic clusters

    Energy Technology Data Exchange (ETDEWEB)

    Li, Guojian [Key Laboratory of Electromagnetic Processing of Materials (Ministry of Education), Northeastern University, Shenyang 110819 (China); Wang, Qiang, E-mail: wangq@mail.neu.edu.cn [Key Laboratory of Electromagnetic Processing of Materials (Ministry of Education), Northeastern University, Shenyang 110819 (China); Cao, Yongze; Du, Jiaojiao; He, Jicheng [Key Laboratory of Electromagnetic Processing of Materials (Ministry of Education), Northeastern University, Shenyang 110819 (China)

    2012-01-09

    This Letter studies the size-dependent freezing of Co, Co–Ni, and Co–Cu clusters by using molecular dynamics with embedded atom method. Size effect occurs in these three types of clusters. The clusters with large sizes always freeze to form their bulk-like structures. However, the frozen structures for small sizes are generally related to their compositions. The icosahedral clusters are formed for Co clusters (for ⩽3.2 nm diameter) and also for Co–Ni clusters but at a larger size range (for ⩽4.08 nm). Upon the Co–Cu clusters, decahedral structure is obtained for small size (for 2.47 nm). The released energy induced the structural transformation plays a key role in the frozen structures. These results indicate that the preformed clusters with special structures can be tuned by controlling their compositions and sizes. -- Highlights: ► The size effect occurs in the Co, Co–Ni, and Co–Cu clusters. ► The clusters with large sizes always freeze to form their bulk-like structures. ► The frozen structures for small sizes are generally related to their compositions. ► Icosahedron is formed for Co and also for Co–Ni but at a larger size range. ► Upon the Co–Cu clusters, decahedral structure is obtained for small size.

  2. Size and composition dependence of the frozen structures in Co-based bimetallic clusters

    International Nuclear Information System (INIS)

    Li, Guojian; Wang, Qiang; Cao, Yongze; Du, Jiaojiao; He, Jicheng

    2012-01-01

    This Letter studies the size-dependent freezing of Co, Co–Ni, and Co–Cu clusters by using molecular dynamics with embedded atom method. Size effect occurs in these three types of clusters. The clusters with large sizes always freeze to form their bulk-like structures. However, the frozen structures for small sizes are generally related to their compositions. The icosahedral clusters are formed for Co clusters (for ⩽3.2 nm diameter) and also for Co–Ni clusters but at a larger size range (for ⩽4.08 nm). Upon the Co–Cu clusters, decahedral structure is obtained for small size (for 2.47 nm). The released energy induced the structural transformation plays a key role in the frozen structures. These results indicate that the preformed clusters with special structures can be tuned by controlling their compositions and sizes. -- Highlights: ► The size effect occurs in the Co, Co–Ni, and Co–Cu clusters. ► The clusters with large sizes always freeze to form their bulk-like structures. ► The frozen structures for small sizes are generally related to their compositions. ► Icosahedron is formed for Co and also for Co–Ni but at a larger size range. ► Upon the Co–Cu clusters, decahedral structure is obtained for small size.

  3. Structures and dynamical properties of Cn, Sin, Gen, and Snn clusters with n up to 13

    International Nuclear Information System (INIS)

    Lu, Zhong-Yi; Wang, Cai-Zhuang; Ho, Kai-Ming

    2000-01-01

    Car-Parrinello molecular dynamics simulated annealings were carried out for clusters Si n , Ge n , and Sn n (n≤13). We investigate the temperature regions in which these clusters transform from a ''liquidlike'' phase to a ''solidlike'' phase, and then from the ''solidlike'' phase to the ground-state structures. Additional simulated annealing was also performed for the cluster C 13 which is selected as a prototype of small carbon clusters. In addition to the discovery of structures for Sn and Ge clusters, our simulation results also provide insights into the dynamics of cluster formation. (c) 2000 The American Physical Society

  4. α cluster structures in unbound states in 19Ne

    Science.gov (United States)

    Otani, Reiji; Iwasaki, Masataka; Ito, Makoto

    2016-06-01

    Cluster structures in 19Ne are studied by the microscopic and macroscopic cluster models. In the microscopic calculation, the coupled-channels problem of (3He+16O) + (α+15O) is solved, and the adiabatic energy surfaces, which are the series of the energy eigenvalues as a function of the He-O distance, are investigated. In the adiabatic energy curves, the several local minima are generated in the spatial region of the small core distance, where the neutron hole inside of the He or O nucleus is strongly coupled to the residual nuclei. The energy spectra, which are constructed from the strong coupling states, nicely reproduce the the low-lying energy levels in the 19Ne nucleus. In the macroscopic approach, the α + 15O potential is evaluated from the elastic scattering of the α + 15N system, and the resonant levels of the α + 15O system are calculated under the absorbing boundary condition. The potential model predicts the existence of the resonances above the α threshold, which has a weak-coupling scheme of the α particle and one hole inside of the 16O nucleus. The extended microscopic calculations of (3He+16O) + (α+15O) + (5He+14O) are performed in order to see the coupling effect of the 5p-2h configuration, which corresponds to the shell model limit of the 5He + 14O cluster configuration. The extended calculation suggests that the 5He + 14O configuration plays an important role on the formation of the 3/2+ resonance at 0.5 MeV with respect to the α threshold.

  5. α cluster structures in unbound states in 19Ne

    Directory of Open Access Journals (Sweden)

    Otani Reiji

    2016-01-01

    Full Text Available Cluster structures in 19Ne are studied by the microscopic and macroscopic cluster models. In the microscopic calculation, the coupled-channels problem of (3He+16O + (α+15O is solved, and the adiabatic energy surfaces, which are the series of the energy eigenvalues as a function of the He–O distance, are investigated. In the adiabatic energy curves, the several local minima are generated in the spatial region of the small core distance, where the neutron hole inside of the He or O nucleus is strongly coupled to the residual nuclei. The energy spectra, which are constructed from the strong coupling states, nicely reproduce the the low-lying energy levels in the 19Ne nucleus. In the macroscopic approach, the α + 15O potential is evaluated from the elastic scattering of the α + 15N system, and the resonant levels of the α + 15O system are calculated under the absorbing boundary condition. The potential model predicts the existence of the resonances above the α threshold, which has a weak-coupling scheme of the α particle and one hole inside of the 16O nucleus. The extended microscopic calculations of (3He+16O + (α+15O + (5He+14O are performed in order to see the coupling effect of the 5p-2h configuration, which corresponds to the shell model limit of the 5He + 14O cluster configuration. The extended calculation suggests that the 5He + 14O configuration plays an important role on the formation of the 3/2+ resonance at 0.5 MeV with respect to the α threshold.

  6. Electronic Structure of Ligated CdSe Clusters: Dependence on DFT Methodology

    Energy Technology Data Exchange (ETDEWEB)

    Albert, VV; Ivanov, SA; Tretiak, S; Kilina, SV

    2011-07-07

    Simulations of ligated semiconductor quantum dots (QDs) and their physical properties, such as morphologies, QD-ligand interactions, electronic structures, and optical transitions, are expected to be very sensitive to computational methodology. We utilize Density Functional Theory (DFT) and systematically study how the choice of density functional, atom-localized basis set, and a solvent affects the physical properties of the Cd{sub 33}Se{sub 33} cluster ligated with a trimethyl phosphine oxide ligand. We have found that qualitative performance of all exchange-correlation (XC) functionals is relatively similar in predicting strong QD-ligand binding energy ({approx}1 eV). Additionally, all functionals predict shorter Cd-Se bond lengths on the QD surface than in its core, revealing the nature and degree of QD surface reconstruction. For proper modeling of geometries and QD-ligand interactions, however, augmentation of even a moderately sized basis set with polarization functions (e.g., LANL2DZ* and 6-31G*) is very important. A polar solvent has very significant implications for the ligand binding energy, decreasing it to 0.2-0.5 eV. However, the solvent model has a minor effect on the optoelectronic properties, resulting in persistent blue shifts up to {approx}0.3 eV of the low-energy optical transitions. For obtaining reasonable energy gaps and optical transition energies, hybrid XC functionals augmented by a long-range Hartree-Fock orbital exchange have to be applied.

  7. Where Water is Oxidized to Dioxygen: Structure of the Photosynthetic Mn4Ca Cluster from X-ray Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yano, Junko; Yano, Junko; Yachandra, Vittal K.

    2007-10-24

    Light-driven oxidation of water to dioxygen in plants, algae and cyanobacteria iscatalyzed within photosystem II (PS II) by a Mn4Ca cluster. Although the cluster has been studied by many different methods, the structure and the mechanism have remained elusive. X-ray absorption and emission spectroscopy and EXAFS studies have been particularly useful in probing the electronic and geometric structure, and the mechanism of the water oxidation reaction. Recent progress, reviewed here, includes polarized X-ray absorption spectroscopy measurements of PS II single crystals. Analysis of those results has constrained the Mn4Ca cluster geometry to a setof three similar high-resolution structures. The structure of the cluster from the present study is unlike either the 3.0 or 3.5 Angstrom-resolution X-ray structures or other previously proposed models. The differences between the models derived from X-rayspectroscopy and crystallography are predominantly because of damage to the Mn4Ca cluster by X-rays under the conditions used for structure determination by X-ray crystallography. X-ray spectroscopy studies are also used for studying the changes in the structure of the Mn4Ca catalytic center as it cycles through the five intermediate states known as the Si-states (i=0-4). The electronic structure of the Mn4Ca cluster has been studied more recently using resonant inelastic X-ray scattering spectroscopy (RIXS), in addition to the earlier X-ray absorption and emission spectroscopy methods. These studies are revealing that the assignment of formaloxidation states is overly simplistic. A more accurate description should consider the charge density on the Mn atoms that includes the covalency of the bonds and delocalization of the charge over the cluster. The geometric and electronic structure of the Mn4Ca cluster in the S-states derived from X-ray spectroscopy are leading to a detailed understanding of the mechanism of the O-O bond formation during the photosynthetic water

  8. Detection of a large-scale structure of intracluster globular clusters in the Virgo cluster.

    Science.gov (United States)

    Lee, Myung Gyoon; Park, Hong Soo; Hwang, Ho Seong

    2010-04-16

    Globular clusters are usually found in galaxies, and they are excellent tracers of dark matter. Long ago it was suggested that intracluster globular clusters (IGCs) may exist that are bound to a galaxy cluster rather than to any single galaxy. Here we present a map showing the large-scale distribution of globular clusters over the entire Virgo cluster. It shows that IGCs are found out to 5 million light years from the Virgo center and that they are concentrated in several substructures that are much larger than galaxies. These objects might have been mostly stripped off from low-mass dwarf galaxies.

  9. Theoretical approaches to clustering and fine structure in heaviest elements

    International Nuclear Information System (INIS)

    Silisteanu, I.; Sandru, A.; Silisteanu, A. O.; Popovici, B.; Neacsu, A.

    2007-01-01

    Alpha clustering and fine structure provide unique information on the nuclear scale structure of the heaviest elements. Recent developments in superheavy element research allow us to formulate a quantitative theory of radioactive decay, within multichannel resonance scattering approach, which is described in this work. The work emphasizes the theory extended to more complex nuclear structure at the limits of stability and treats the emission rates near the resonance threshold. The material covered includes formal considerations of the decay problem, derived from a microscopic formulation, as well as practical computational methods, based on self consistent models for nuclear structure and low-energy reaction dynamics. The reliability of the results is demonstrated by a comparison between the decay data with relevant theories and with other approaches. Particular emphasis is given to the resonance spectroscopy with position-sensitive charge particle detectors since high precision calculation of partial widths of narrow resonances have become available and these resonances can be observed in experiments. A primary goal of this work is to study the α-decay properties of new superheavy nuclides with Z 106-118, under current experimental research.(authors)

  10. Density functional studies of small Au clusters adsorbed on α-FeOOH: Structural and electronic properties

    Energy Technology Data Exchange (ETDEWEB)

    Fortunato, Leandro F.; Zubieta, Carolina E. [INQUISUR (UNS-CONICET) and Departamento de Química, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca (Argentina); Fuente, Silvia A.; Belelli, Patricia G. [IFISUR (UNS-CONICET) and Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca (Argentina); Ferullo, Ricardo M., E-mail: caferull@criba.edu.ar [INQUISUR (UNS-CONICET) and Departamento de Química, Universidad Nacional del Sur, Av. Alem 1253, Bahía Blanca (Argentina)

    2016-11-30

    Highlights: • On the hydroxylated surface, the adsorption of Au clusters is relatively weak. • Au-oxide interaction induces a polarization of the Au particles on the bare surface. • A predominance of planar (111) arrangements was obtained on both surfaces. • Comparing both surfaces, atom-by-atom nucleation energies show opposite behaviors. - Abstract: We report a density functional theory (DFT) investigation on the interaction of tiny Au{sub n} (n = 1–5) clusters with the bare and hydroxylated (110) surfaces of goethite (α-FeOOH). Both adsorption and atom-by-atom nucleation processes were modeled. The adsorption is shown to be strong on the bare surface and takes place preferentially through the interaction of Au atoms with unsaturated surface oxygen anions, accompanied with an electronic charge transfer from the metal to the support. Au{sub 3}, Au{sub 4} and Au{sub 5} planar structures resulted to be particularly stable due to polarization effects; indeed, Coulombic repulsion between basal Au atoms and surface oxygen anions promotes the displacement of the electronic density toward terminal Au atoms producing a Au{sup +δ}(basal)/Au{sup −δ}(terminal) polarization. On the hydroxylated surface, Au clusters adsorb more weakly with respect to the bare surface, mainly through monocoordinated surface hydroxyl groups and tricoordinated oxygen ions. Concerning the nucleation mechanism, while on the hydroxylated surface the nucleation energy is governed by the spin of the interacting systems, on the bare surface polarization effects seems to play a predominant role.

  11. Structure and Stability of GeAun, n = 1-10 clusters: A Density Functional Study

    International Nuclear Information System (INIS)

    Priyanka,; Dharamvir, Keya; Sharma, Hitesh

    2011-01-01

    The structures of Germanium doped gold clusters GeAu n (n = 1-10) have been investigated using ab initio calculations based on density functional theory (DFT). We have obtained ground state geometries of GeAu n clusters and have it compared with Silicon doped gold clusters and pure gold clusters. The ground state geometries of the GeAu n clusters show patterns similar to silicon doped gold clusters except for n = 5, 6 and 9. The introduction of germanium atom increases the binding energy of gold clusters. The binding energy per atom of germanium doped cluster is smaller than the corresponding silicon doped gold cluster. The HUMO-LOMO gap for Au n Ge clusters have been found to vary between 0.46 eV-2.09 eV. The mullikan charge analysis indicates that charge of order of 0.1e always transfers from germanium atom to gold atom.

  12. Formation of global energy minimim structures in the growth process of Lennard-Jones clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Koshelev, Andrey; Shutovich, Andrey

    2003-01-01

    that in this way all known global minimum structures of the Lennard-Jones (LJ) clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic numbers sequence for the clusters of noble gases atoms and compare...... for the clusters of noble gases atoms. Our method serves an efficient alternative to the global optimization techniques based on the Monte-Carlo simulations and it can be applied for the solution of a broad variety of problems in which atomic cluster structure is important....

  13. Temperature structure in the Perseus cluster core observed with Hitomi

    Science.gov (United States)

    Hitomi Collaboration; Aharonian, Felix; Akamatsu, Hiroki; Akimoto, Fumie; Allen, Steven W.; Angelini, Lorella; Audard, Marc; Awaki, Hisamitsu; Axelsson, Magnus; Bamba, Aya; Bautz, Marshall W.; Blandford, Roger; Brenneman, Laura W.; Brown, Gregory V.; Bulbul, Esra; Cackett, Edward M.; Chernyakova, Maria; Chiao, Meng P.; Coppi, Paolo S.; Costantini, Elisa; de Plaa, Jelle; de Vries, Cor P.; den Herder, Jan-Willem; Done, Chris; Dotani, Tadayasu; Ebisawa, Ken; Eckart, Megan E.; Enoto, Teruaki; Ezoe, Yuichiro; Fabian, Andrew C.; Ferrigno, Carlo; Foster, Adam R.; Fujimoto, Ryuichi; Fukazawa, Yasushi; Furukawa, Maki; Furuzawa, Akihiro; Galeazzi, Massimiliano; Gallo, Luigi C.; Gandhi, Poshak; Giustini, Margherita; Goldwurm, Andrea; Gu, Liyi; Guainazzi, Matteo; Haba, Yoshito; Hagino, Kouichi; Hamaguchi, Kenji; Harrus, Ilana M.; Hatsukade, Isamu; Hayashi, Katsuhiro; Hayashi, Takayuki; Hayashida, Kiyoshi; Hiraga, Junko S.; Hornschemeier, Ann; Hoshino, Akio; Hughes, John P.; Ichinohe, Yuto; Iizuka, Ryo; Inoue, Hajime; Inoue, Yoshiyuki; Ishida, Manabu; Ishikawa, Kumi; Ishisaki, Yoshitaka; Iwai, Masachika; Kaastra, Jelle; Kallman, Tim; Kamae, Tsuneyoshi; Kataoka, Jun; Kato, Yuichi; Katsuda, Satoru; Kawai, Nobuyuki; Kelley, Richard L.; Kilbourne, Caroline A.; Kitaguchi, Takao; Kitamoto, Shunji; Kitayama, Tetsu; Kohmura, Takayoshi; Kokubun, Motohide; Koyama, Katsuji; Koyama, Shu; Kretschmar, Peter; Krimm, Hans A.; Kubota, Aya; Kunieda, Hideyo; Laurent, Philippe; Lee, Shiu-Hang; Leutenegger, Maurice A.; Limousin, Olivier; Loewenstein, Michael; Long, Knox S.; Lumb, David; Madejski, Greg; Maeda, Yoshitomo; Maier, Daniel; Makishima, Kazuo; Markevitch, Maxim; Matsumoto, Hironori; Matsushita, Kyoko; McCammon, Dan; McNamara, Brian R.; Mehdipour, Missagh; Miller, Eric D.; Miller, Jon M.; Mineshige, Shin; Mitsuda, Kazuhisa; Mitsuishi, Ikuyuki; Miyazawa, Takuya; Mizuno, Tsunefumi; Mori, Hideyuki; Mori, Koji; Mukai, Koji; Murakami, Hiroshi; Mushotzky, Richard F.; Nakagawa, Takao; Nakajima, Hiroshi; Nakamori, Takeshi; Nakashima, Shinya; Nakazawa, Kazuhiro; Nobukawa, Kumiko K.; Nobukawa, Masayoshi; Noda, Hirofumi; Odaka, Hirokazu; Ohashi, Takaya; Ohno, Masanori; Okajima, Takashi; Ota, Naomi; Ozaki, Masanobu; Paerels, Frits; Paltani, Stéphane; Petre, Robert; Pinto, Ciro; Porter, Frederick S.; Pottschmidt, Katja; Reynolds, Christopher S.; Safi-Harb, Samar; Saito, Shinya; Sakai, Kazuhiro; Sasaki, Toru; Sato, Goro; Sato, Kosuke; Sato, Rie; Sawada, Makoto; Schartel, Norbert; Serlemtsos, Peter J.; Seta, Hiromi; Shidatsu, Megumi; Simionescu, Aurora; Smith, Randall K.; Soong, Yang; Stawarz, Łukasz; Sugawara, Yasuharu; Sugita, Satoshi; Szymkowiak, Andrew; Tajima, Hiroyasu; Takahashi, Hiromitsu; Takahashi, Tadayuki; Takeda, Shiníchiro; Takei, Yoh; Tamagawa, Toru; Tamura, Takayuki; Tanaka, Takaaki; Tanaka, Yasuo; Tanaka, Yasuyuki T.; Tashiro, Makoto S.; Tawara, Yuzuru; Terada, Yukikatsu; Terashima, Yuichi; Tombesi, Francesco; Tomida, Hiroshi; Tsuboi, Yohko; Tsujimoto, Masahiro; Tsunemi, Hiroshi; Tsuru, Takeshi Go; Uchida, Hiroyuki; Uchiyama, Hideki; Uchiyama, Yasunobu; Ueda, Shutaro; Ueda, Yoshihiro; Uno, Shiníchiro; Urry, C. Megan; Ursino, Eugenio; Watanabe, Shin; Werner, Norbert; Wilkins, Dan R.; Williams, Brian J.; Yamada, Shinya; Yamaguchi, Hiroya; Yamaoka, Kazutaka; Yamasaki, Noriko Y.; Yamauchi, Makoto; Yamauchi, Shigeo; Yaqoob, Tahir; Yatsu, Yoichi; Yonetoku, Daisuke; Zhuravleva, Irina; Zoghbi, Abderahmen

    2018-03-01

    The present paper explains the temperature structure of X-ray emitting plasma in the core of the Perseus cluster based on 1.8-20.0 keV data obtained with the Soft X-ray Spectrometer (SXS) on board the Hitomi Observatory. A series of four observations was carried out, with a total effective exposure time of 338 ks that covered a central region of ˜7΄ in diameter. SXS was operated with an energy resolution of ˜5 eV (full width at half maximum) at 5.9 keV. Not only fine structures of K-shell lines in He-like ions, but also transitions from higher principal quantum numbers were clearly resolved from Si through Fe. That enabled us to perform temperature diagnostics using the line ratios of Si, S, Ar, Ca, and Fe, and to provide the first direct measurement of the excitation temperature and ionization temperature in the Perseus cluster. The observed spectrum is roughly reproduced by a single-temperature thermal plasma model in collisional ionization equilibrium, but detailed line-ratio diagnostics reveal slight deviations from this approximation. In particular, the data exhibit an apparent trend of increasing ionization temperature with the atomic mass, as well as small differences between the ionization and excitation temperatures for Fe, the only element for which both temperatures could be measured. The best-fit two-temperature models suggest a combination of 3 and 5 keV gas, which is consistent with the idea that the observed small deviations from a single-temperature approximation are due to the effects of projecting the known radial temperature gradient in the cluster core along the line of sight. A comparison with the Chandra/ACIS and the XMM-Newton/RGS results, on the other hand, suggests that additional lower-temperature components are present in the intracluster medium (ICM), but not detectable with Hitomi/SXS giving its 1.8-20 keV energy band.

  14. The Spin Structure of the Neutron Determined Using a Polarized He-3 Target

    Energy Technology Data Exchange (ETDEWEB)

    Middleton, H

    2004-01-06

    Described is a study of the internal spin structure of the neutron performed by measuring the asymmetry in spin-dependent deep inelastic scattering of polarized electrons from nuclear polarized {sup 3}He. Stanford Linear Accelerator experiment E142's sample of 400 million scattering events collected at beam energies between 19 and 26 GeV led to the most precise measurement of a nucleon spin structure function to date. The {sup 3}He target represents a major advance in polarized target technology, using the technique of spin exchange with optically pumped rubidium vapor to produce a typical {sup 3}He nuclear polarization of 34% in a 30cm long target cell with a gas density of 2.3 x 10{sup 20} cm{sup -3}. The target polarization was measured to {+-}7% using an Adiabatic Fast Passage NMR system calibrated with the thermal equilibrium polarization of the protons in a sample of water. The relatively high polarization and target thickness were the result of the development of large volume glass target cells which had inherent nuclear spin relaxation times for the {sup 3}He gas of as long as 70 hours. A target cell production procedure is presented which focuses on special glass blowing techniques to minimize surface interactions with the {sup 3}He nuclei and careful gas purification and vacuum system procedures to reduce relaxation inducing impurities.

  15. Electronic shell structure in multiply charged silver clusters

    International Nuclear Information System (INIS)

    Kandler, O.; Athanassenas, K.; Echt, O.; Kreisle, D.; Leisner, T.; Recknagel, E.

    1991-01-01

    Silver clusters are generated by standard laser vaporization technique and ionized via multiphoton ionization. Time-of-flight mass spectrometry reveals singly, doubly and triply charged clusters, Ag n z+ (z=1, 2, 3). The spectra show, for all charge states, intensity variations, indicating enhanced stabilities for cluster sizes with closed electronic configurations in accord with the spherical jellium model. (orig.)

  16. Wave particle interactions in the high-altitude polar cusp: a Cluster case study

    Directory of Open Access Journals (Sweden)

    B. Grison

    2005-12-01

    Full Text Available On 23 March 2002, the four Cluster spacecraft crossed in close configuration (~100 km separation the high-altitude (10 RE cusp region. During a large part of the crossing, the STAFF and EFW instruments have detected strong electromagnetic wave activity at low frequencies, especially when intense field-aligned proton fluxes were detected by the CIS/HIA instrument. In all likelihood, such fluxes correspond to newly-reconnected field lines. A focus on one of these ion injection periods highlights the interaction between waves and protons. The wave activity has been investigated using the k-filtering technique. Experimental dispersion relations have been built in the plasma frame for the two most energetic wave modes. Results show that kinetic Alfvén waves dominate the electromagnetic wave spectrum up to 1 Hz (in the spacecraft frame. Above 0.8 Hz, intense Bernstein waves are also observed. The close simultaneity observed between the wave and particle events is discussed as an evidence for local wave generation. A mechanism based on current instabilities is consistent with the observations of the kinetic Alfvén waves. A weak ion heating along the recently-opened field lines is also suggested from the examination of the ion distribution functions. During an injection event, a large plasma convection motion, indicative of a reconnection site location, is shown to be consistent with the velocity perturbation induced by the large-scale Alfvén wave simultaneously detected.

  17. Singular structure of polarization images of bile secret in diagnostics of human physiological state

    Science.gov (United States)

    Ushenko, A. G.; Fediv, A. I.; Marchuk, Yu. F.

    2009-07-01

    There have been theoretically analyzed the ways of the formation of the polarization singularities of the biological tissues images of various morphological structures. There have been also experimentally examined the coordinate distributions of a single and doubly degenerated polarization singularities of the physiologically normal and pathologically changed biological tissues. There have been determined the statistical criteria of diagnostics of the kidney tissue collagenous disease (the 3rd and the 4th statistical moments of the linear density singularity points). It was found out that the process of the pathological change of the kidney tissue morphology leads to the formation of the self-similar (fractal) distribution of the polarization singularities of its image.

  18. Density functional studies of small Au clusters adsorbed on α-FeOOH: Structural and electronic properties

    Science.gov (United States)

    Fortunato, Leandro F.; Zubieta, Carolina E.; Fuente, Silvia A.; Belelli, Patricia G.; Ferullo, Ricardo M.

    2016-11-01

    We report a density functional theory (DFT) investigation on the interaction of tiny Aun (n = 1-5) clusters with the bare and hydroxylated (110) surfaces of goethite (α-FeOOH). Both adsorption and atom-by-atom nucleation processes were modeled. The adsorption is shown to be strong on the bare surface and takes place preferentially through the interaction of Au atoms with unsaturated surface oxygen anions, accompanied with an electronic charge transfer from the metal to the support. Au3, Au4 and Au5 planar structures resulted to be particularly stable due to polarization effects; indeed, Coulombic repulsion between basal Au atoms and surface oxygen anions promotes the displacement of the electronic density toward terminal Au atoms producing a Au+δ(basal)/Au-δ(terminal) polarization. On the hydroxylated surface, Au clusters adsorb more weakly with respect to the bare surface, mainly through monocoordinated surface hydroxyl groups and tricoordinated oxygen ions. Concerning the nucleation mechanism, while on the hydroxylated surface the nucleation energy is governed by the spin of the interacting systems, on the bare surface polarization effects seems to play a predominant role.

  19. Electronic structure and properties of designer clusters and cluster-assemblies

    International Nuclear Information System (INIS)

    Khanna, S.N.; Jena, P.

    1995-01-01

    Using self-consistent calculations based on density functional theory, we demonstrate that electronic shell filling and close atomic packing criteria can be used to design ultra-stable clusters. Interaction of these clusters with each other and with gas atoms is found to be weak confirming their chemical inertness. A crystal composed of these inert clusters is expected to have electronic properties that are markedly different from crystals where atoms are the building blocks. The recent observation of ferromagnetism in potassium clusters assembled in zeolite cages is discussed. (orig.)

  20. Deep inelastic scattering of polarized electrons by polarized 3 He and the study of the neutron spin structure

    International Nuclear Information System (INIS)

    Arnold, R.G.; Bosted, P.E.; Dunne, J.; Fellbaum, J.; Keppel, C.; Rock, S.E.; Spengos, M.; Szalata, Z.M.; White, J.L.; Breton, V.; Fonvieille, H.; Roblin, Y.; Shapiro, G.; Hughes, E.W.; Borel, H.; Lombard-Nelsen, R.M.; Marroncle, J.; Morgenstern, J.; Staley, F.; Terrien, Y.; Anthony, P.L.; Dietrich, F.S.; Chupp, T.E.; Smith, T.; Thompson, A.K.; Kuhn, S.E.; Cates, G.D.; Middleton, H.; Newbury, N.R.; Anthony, P.L.; Gearhart, R.; Hughes, E.W.; Maruyama, T.; Meyer, W.; Petratos, G.G.; Pitthan, R.; Rokni, S.H.; Stuart, L.M.; White, J.L.; Woods, M.; Young, C.C.; Erbacher, R.; Kawall, D.; Kuhn, S.E.; Meziani, Z.E.; Holmes, R.; Souder, P.A.; Xu, J.; Meziani, Z.E.; Band, H.R.; Johnson, J.R.; Maruyama, T.; Prepost, R.; Zapala, G.

    1996-01-01

    The neutron longitudinal and transverse asymmetries A 1 n and A 2 n have been extracted from deep inelastic scattering of polarized electrons by a polarized 3 He target at incident energies of 19.42, 22.66 and 25.51 GeV. The measurement allows for the determination of the neutron spin structure functions g 1 n (x, Q 2 ) and g 2 n (x, Q 2 ) over the range 0.03 2 of 2 (GeV/c) 2 . The data are used for the evaluation of the Ellis-Jaffe and Bjorken sum rules. The neutron spin structure function g 1 n (x, Q 2 ) is small and negative within the range of our measurement, yielding an integral ∫ 0.03 0.6 g 1 n (x)dx - 0.028 ± 0.006 (stat) ± 0.006 (syst). Assuming Regge behavior at low x, we extract Γ 1 n ∫ 0 1 g 1 n (x)dx = - 0.031 ± 0.006 (stat) ± 0.009 (syst). Combined with previous proton integral results from SLAC experiment E143, we find Γ 1 p - Γ 1 n = 0.160 ± 0.015 in agreement with the Bjorken sum rule prediction Γ 1 p - Γ 1 p 0.176 ± 0.008 at a Q 2 value of 3 (GeV/c) 2 evaluated using α s 0.32 ± 0.05. (authors)

  1. Calculation of the QED correction to the recoil proton polarization by the electron structure function method

    International Nuclear Information System (INIS)

    Afanasev, A.V.; Akushevich, I.; Merenkov, N.P.

    2000-01-01

    The recoil proton polarization for the quasielastic electron-proton scattering is represented as a contraction of the electron structure and the hard part of the polarization dependent contribution into cross-section. The calculation of the hard part with first order radiative correction is performed. The obtained representation includes the leading radiative corrections in all orders of perturbation theory and the main part of the second order next-to-leading ones

  2. Probing membrane protein structure using water polarization transfer solid-state NMR.

    Science.gov (United States)

    Williams, Jonathan K; Hong, Mei

    2014-10-01

    Water plays an essential role in the structure and function of proteins, lipid membranes and other biological macromolecules. Solid-state NMR heteronuclear-detected (1)H polarization transfer from water to biomolecules is a versatile approach for studying water-protein, water-membrane, and water-carbohydrate interactions in biology. We review radiofrequency pulse sequences for measuring water polarization transfer to biomolecules, the mechanisms of polarization transfer, and the application of this method to various biological systems. Three polarization transfer mechanisms, chemical exchange, spin diffusion and NOE, manifest themselves at different temperatures, magic-angle-spinning frequencies, and pulse irradiations. Chemical exchange is ubiquitous in all systems examined so far, and spin diffusion plays the key role in polarization transfer within the macromolecule. Tightly bound water molecules with long residence times are rare in proteins at ambient temperature. The water polarization-transfer technique has been used to study the hydration of microcrystalline proteins, lipid membranes, and plant cell wall polysaccharides, and to derive atomic-resolution details of the kinetics and mechanism of ion conduction in channels and pumps. Using this approach, we have measured the water polarization transfer to the transmembrane domain of the influenza M2 protein to obtain information on the structure of this tetrameric proton channel. At short mixing times, the polarization transfer rates are site-specific and depend on the pH, labile protons, sidechain conformation, as well as the radial position of the residues in this four-helix bundle. Despite the multiple dependences, the initial transfer rates reflect the periodic nature of the residue positions from the water-filled pore, thus this technique provides a way of gleaning secondary structure information, helix tilt angle, and the oligomeric structure of membrane proteins. Copyright © 2014 Elsevier Inc. All

  3. clusters

    Indian Academy of Sciences (India)

    2017-09-27

    Sep 27, 2017 ... while CuCoNO, Co3NO, Cu3CoNO, Cu2Co3NO, Cu3Co3NO and Cu6CoNO clusters display stronger chemical stability. Magnetic and electronic properties are also discussed. The magnetic moment is affected by charge transfer and the spd hybridization. Keywords. CumConNO (m + n = 2–7) clusters; ...

  4. THE STRUCTURE OF THE STAR-FORMING CLUSTER RCW 38

    Energy Technology Data Exchange (ETDEWEB)

    Winston, E. [ESA-ESTEC (SRE-SA), Keplerlaan 1, 2201 AZ Noordwijk ZH (Netherlands); Wolk, S. J.; Bourke, T. L.; Spitzbart, B. [Harvard Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Megeath, S. T. [Ritter Observatory, Department of Physics and Astronomy, University of Toledo, 2801 West Bancroft Avenue, Toledo, OH 43606 (United States); Gutermuth, R., E-mail: ewinston@rssd.esa.int [Five Colleges Astronomy Department, Smith College, Northampton, MA 01027 (United States)

    2011-12-20

    We present a study of the structure of the high-mass star-forming region RCW 38 and the spatial distribution of its young stellar population. Spitzer Infrared Array Camera (IRAC) photometry (3-8 {mu}m) is combined with Two Micron All Sky Survey near-IR data to identify young stellar objects (YSOs) by IR-excess emission from their circumstellar material. Chandra X-ray data are used to identify class III pre-main-sequence stars lacking circumstellar material. We identify 624 YSOs: 23 class 0/I and 90 flat spectrum protostars, 437 class II stars, and 74 class III stars. We also identify 29 (27 new) O star candidates over the IRAC field. Seventy-two stars exhibit IR-variability, including 7 class 0/I and 12 flat spectrum YSOs. A further 177 tentative candidates are identified by their location in the IRAC [3.6] versus [3.6]-[5.8] color-magnitude diagram. We find strong evidence of subclustering in the region. Three subclusters were identified surrounding the central cluster, with massive and variable stars in each subcluster. The central region shows evidence of distinct spatial distributions of the protostars and pre-main-sequence stars. A previously detected IR cluster, DB2001{sub O}bj36, has been established as a subcluster of RCW 38. This suggests that star formation in RCW 38 occurs over a more extended area than previously thought. The gas-to-dust ratio is examined using the X-ray derived hydrogen column density, N{sub H} and the K-band extinction, and found to be consistent with the diffuse interstellar medium, in contrast with Serpens and NGC 1333. We posit that the high photoionizing flux of massive stars in RCW 38 affects the agglomeration of the dust grains.

  5. Structure and energetics of equiatomic K-Cs and Rb-Cs binary clusters.

    Science.gov (United States)

    Hristova, Elisaveta; Grigoryan, Valeri G; Springborg, Michael

    2008-06-28

    The basin-hopping algorithm combined with the Gupta many-body potential is used to study the structural and energetic properties of (KCs)(n) and (RbCs)(n) bimetallic clusters with N=2n up to 50 atoms. Each binary structure is compared to those of the pure clusters of the same size. For the cluster size N=28 and for the size range of N=34-50, the introduction of K and Rb atoms in the Cs alkali metal cluster results in new ground state structures different from those of the pure elements. In the size range N>/=38 the binary and pure clusters show not only structural differences, but they also display different magic numbers. Most of the magic Rb-Cs and K-Cs clusters possess highly symmetric structures. They belong to a family of pIh structures, where a fivefold pancake is a dominant structural motif. Such geometries have not been reported for alkali binary clusters so far, but have been found for series of binary transition metal clusters with large size mismatch. Moreover, tendency to phase separation (shell-like segregation) is predicted for both K-Cs and Rb-Cs clusters with up to 1000 atoms. Our finding of a surface segregation in Rb-Cs clusters is different from that of theoretical and experimental studies on bulk Rb-Cs alloys where phase separation does not occur.

  6. Characteristics of the structure in the Galactic polarized radio background at 350 MHz

    NARCIS (Netherlands)

    Haverkorn, M; Katgert, P; de Bruyn, AG

    Angular power spectra and structure functions of the Stokes parameters Q and U and polarized intensity P are derived from three sets of radio polarimetric observations. Two of the observed fields have been studied at multiple frequencies, allowing determination of power spectra and structure

  7. Candidate magnetic dust structures for star light polarization

    Science.gov (United States)

    Papoular, R.

    2017-11-01

    Rotation damping and alignment are discussed as prerequisites for polarization. An expression is derived from first principles, for the damping time of the rotation of a particle in a magnetic field, under the Faraday braking torque, provided its electrical properties are known. This makes it possible to describe mathematically, in great detail, the motion of the particle and determine its ultimate state of motion, if a steady state is possible at all. This work defines, first, the necessary condition for the Faraday braking to be effective: (a) the net electronic charge distribution should not be uniform throughout and (b) the number of vibration modes should exceed a few tens. Resonance of rotation frequency with any of these modes is not a requirement. For alignment to be possible, the ratio of gyroscopic and conservative magnetic to non-conservative (retarding) magnetic torques must be low. Either dia-, para- or ferromagnetism can do, and a small susceptibility is enough and even preferable. This opens up a wide spectrum of possible candidates. A few examples are given.

  8. Principal Cluster Axes: A Projection Pursuit Index for the Preservation of Cluster Structures in the Presence of Data Reduction.

    Science.gov (United States)

    Steinley, Douglas; Brusco, Michael J; Henson, Robert

    2012-06-18

    A measure of "clusterability" serves as the basis of a new methodology designed to preserve cluster structure in a reduced dimensional space. Similar to principal component analysis, which finds the direction of maximal variance in multivariate space, principal cluster axes find the direction of maximum clusterability in multivariate space. Furthermore, the principal clustering approach falls into the class of projection pursuit techniques. Comparisons are made with existing methodologies both in a simulation study and analysis of real-world data sets. Furthermore, a demonstration of how to interpret the results of the principal cluster axes is provided on the analysis of Supreme Court voting data and similarities between the interpretation of competing procedures (e.g., factor analysis and principal component analysis) are provided. In addition to the Supreme Court analysis, we analyze several data sets often used to test cluster analysis procedures, including Fisher's Iris data, Agresti's Crab data, and a data set on glass fragments. Finally, discussion is provided to help determine when the proposed procedure will be the most beneficial to the researcher.

  9. The influence of IMF cone angle on invariant latitudes of polar region footprints of FACs in the magnetotail: Cluster observatio

    Science.gov (United States)

    Cheng, Z.; Shi, J.; Zhang, J.; Kistler, L. M.

    2017-12-01

    The influence of the interplanetary magnetic field (IMF) cone angle θ (the angle between the IMF direction and the Sun-Earth line) on the invariant latitudes (ILATs) of the footprints of the field-aligned currents (FACs) in the magnetotail has been investigated. We performed a statistic study of 542 FAC cases observed by the four Cluster spacecraft in the northern hemisphere. The results show that the large FAC (>10 nA/m2) cases occur at the low ILATs (60º, which implies the footprints of the large FACs mainly expand equatorward with large IMF cone angle. The equatorward boundary of the FAC footprints in the polar region decreases with the IMF cone angle especially when IMF Bz is positive. There is almost no correlation or a weak positive correlation of the poleward boundary and IMF cone angle no matter IMF is northward or southward. The equatorward boundary is more responsive to the IMF cone angle. Compared to the equatorward boundary, the center of the FAC projected location changes very little. This is the first time a correlation between FAC projected location and IMF cone angle has been determined.

  10. Cluster approach to the structure of heavy nuclei

    Science.gov (United States)

    Shneidman, T. M.; Adamian, G. G.; Antonenko, N. V.; Jolos, R. V.; Zhou, Shan-Gui

    2014-12-01

    We developed a cluster model which allows to take into account both shape deformation parameters and cluster degrees of freedom. The important ingredient of the model is the dinuclear system concept in which the wave function of the nucleus is treated as a superposition of a mononucleus and two-cluster configurations. The model is applied to describe the multiple negative-parity bands in the deformed actinides.

  11. Optimal reconstruction of magnetopause structures from Cluster data

    Directory of Open Access Journals (Sweden)

    H. Hasegawa

    2005-03-01

    Full Text Available The Grad-Shafranov (GS reconstruction technique, a single-spacecraft based data analysis method for recovering approximately two-dimensional (2-D magnetohydrostatic plasma/field structures in space, is improved to become a multi-spacecraft technique that produces a single field map by ingesting data from all four Cluster spacecraft into the calculation. The plasma pressure, required for the technique, is measured in high time resolution by only two of the spacecraft, C1 and C3, but, with the help of spacecraft potential measurements available from all four spacecraft, the pressure can be estimated at the other spacecraft as well via a relationship, established from C1 and C3 data, between the pressure and the electron density deduced from the potentials. Consequently, four independent field maps, one for each spacecraft, can be reconstructed and then merged into a single map. The resulting map appears more accurate than the individual single-spacecraft based ones, in the sense that agreement between magnetic field variations predicted from the map to occur at each of the four spacecraft and those actually measured is significantly better. Such a composite map does not satisfy the GS equation any more, but is optimal under the constraints that the structures are 2-D and time-independent. Based on the reconstruction results, we show that, even on a scale of a few thousand km, the magnetopause surface is usually not planar, but has significant curvature, often with intriguing meso-scale structures embedded in the current layer, and that the thickness of both the current layer and the boundary layer attached to its earthward side can occasionally be larger than 3000km.

  12. Complete Tem-Tomography: 3D Structure of Gems Cluster

    Science.gov (United States)

    Matsuno, J.; Miyake, A.; Tsuchiyama, A.; Messenger, S.; Nakamura-Messenger, K.

    2015-01-01

    GEMS (glass with embedded metal and sulfide) grains in interplanetary dust particles (IDPs) are considered to be one of the ubiquitous and fundamental building blocks of solids in the Solar System. They have been considered to be interstellar silicate dust that survived various metamorphism or alteration processes in the protoplanetary disk but the elemental and isotopic composition measurements suggest that most of them have been formed in the protoplanetary disk as condensates from high temperature gas. This formation model is also supported by the formation of GEMS-like grains with respect to the size, mineral assemblage, texture and infrared spectrum by condensation experiments from mean GEMS composition materials. Previous GEMS studies were performed only with 2D observation by transmission electron microscopy (TEM) or scanning TEM (STEM). However, the 3D shape and structure of GEMS grains and the spatial distribution of Fe/FeS's has critical information about their formation and origin. Recently, the 3D structure of GEMS grains in ultrathin sections of cluster IDPs was revealed by electron tomography using a TEM/STEM (JEM-2100F, JEOL). However, CT images of thin sections mounted on Cu grids acquired by conventional TEM-tomography are limited to low tilt angles (e. g., less than absolute value of 75 deg. In fact, previous 3D TEM observations of GEMS were affected by some artifacts related to the limited tilt range in the TEM used. Complete tomographic images should be acquired by rotating the sample tilt angle over a range of more than absolute value of 80 deg otherwise the CT images lose their correct structures. In order to constrain the origin and formation process of GEMS grains more clearly, we performed complete electron tomography for GEMS grains. Here we report the sample preparation method we have developed for this study, and the preliminary results.

  13. Parametric imaging of collagen structural changes in human osteoarthritic cartilage using optical polarization tractography

    Science.gov (United States)

    Ravanfar, Mohammadreza; Pfeiffer, Ferris M.; Bozynski, Chantelle C.; Wang, Yuanbo; Yao, Gang

    2017-12-01

    Collagen degeneration is an important pathological feature of osteoarthritis. The purpose of this study is to investigate whether the polarization-sensitive optical coherence tomography (PSOCT)-based optical polarization tractography (OPT) can be useful in imaging collagen structural changes in human osteoarthritic cartilage samples. OPT eliminated the banding artifacts in conventional PSOCT by calculating the depth-resolved local birefringence and fiber orientation. A close comparison between OPT and PSOCT showed that OPT provided improved visualization and characterization of the zonal structure in human cartilage. Experimental results obtained in this study also underlined the importance of knowing the collagen fiber orientation in conventional polarized light microscopy assessment. In addition, parametric OPT imaging was achieved by quantifying the surface roughness, birefringence, and fiber dispersion in the superficial zone of the cartilage. These quantitative parametric images provided complementary information on the structural changes in cartilage, which can be useful for a comprehensive evaluation of collagen damage in osteoarthritic cartilage.

  14. Metallic nano-structures for polarization-independent multi-spectral filters

    Directory of Open Access Journals (Sweden)

    Brady David

    2011-01-01

    Full Text Available Abstract Cross-shaped-hole arrays (CSHAs are selected for diminishing the polarization-dependent transmission differences of incident plane waves. We investigate the light transmission spectrum of the CSHAs in a thin gold film over a wide range of features. It is observed that two well-separated and high transmission efficiency peaks could be obtained by designing the parameters in the CSHAs for both p-polarized and s-polarized waves; and a nice transmission band-pass is also observed by specific parameters of a CSHA too. It implicates the possibility to obtain a desired polarization-independent transmission spectrum from the CSHAs by designing their parameters. These findings provide potential applications of the metallic nano-structures in optical filters, optical band-pass, optical imaging, optical sensing, and biosensors.

  15. Architecture, electronic structure and stability of TM@Ge(n) (TM = Ti, Zr and Hf; n = 1-20) clusters: a density functional modeling.

    Science.gov (United States)

    Kumar, Manish; Bhattacharyya, Nilanjana; Bandyopadhyay, Debashis

    2012-01-01

    The present study reports the geometry, electronic structure and properties of neutral and anionic transition metal (TM = Ti, Zr and Hf)) doped germanium clusters containing 1 to 20 germanium atoms within the framework of linear combination of atomic orbitals density functional theory under spin polarized generalized gradient approximation. Different parameters, like, binding energy (BE), embedding energy (EE), energy gap between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO), ionization energy (IP), electron affinity (EA), chemical potential etc. of the energetically stable clusters (ground state cluster) in each size are calculated. From the variation of these parameters with the size of the clusters the most stable cluster within the range of calculation is identified. It is found that the clusters having 20 valence electrons turn out to be relatively more stable in both the neutral and the anionic series. The sharp drop in IP as the valence electron count increases from 20 to 21 in neutral cluster is in agreement with predictions of shell models. To study the vibrational nature of the clusters, IR and Raman spectrum of some selected TM@Ge(n) (n = 15,16,17) clusters are also calculated and compared. In the end, relevance of calculated results to the design of Ge-based super-atoms is discussed.

  16. Atomic structures and covalent-to-metallic transition of lead clusters Pbn (n=2-22)

    International Nuclear Information System (INIS)

    Wang Baolin; Zhao Jijun; Chen Xiaoshuang; Shi Daning; Wang Guanghou

    2005-01-01

    The lowest-energy structures and electronic properties of the lead clusters are studied by density-functional-theory calculations with Becke-Lee-Yang-Parr gradient correction. The lowest-energy structures of Pb n (n=2-22) clusters are determined from a number of structural isomers, which are generated from empirical genetic algorithm simulations. The competition between atom-centered compact structures and layered stacking structures leads to the alternative appearance of the two types of structures as global minimum. The size evolution of geometric and electronic properties from covalent bonding towards bulk metallic behavior in Pb clusters is discussed

  17. cluster

    Indian Academy of Sciences (India)

    has been investigated electrochemically in positive and negative microenvironments, both in solution and in film. Charge nature around the active centre ... in plants, bacteria and also in mammals. This cluster is also an important constituent of a ..... selection of non-cysteine amino acid in the active centre of Rieske proteins.

  18. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Solov'yov, Andrey V.

    2004-01-01

    framework for modelling the fusion process of noble gas clusters is presented. We report the striking correspondence of the peaks in the experimentally measured abundance mass spectra with the peaks in the size-dependence of the second derivative of the binding energy per atom calculated for the chain...... of the noble gas clusters up to 150 atoms....

  19. A new approach for cluster structures in O and Ne

    Indian Academy of Sciences (India)

    2017-03-22

    Mar 22, 2017 ... as non-relativistic multi-α-particle quantum systems. As mentioned before, the energy level of the system is a strategic parameter to investigate the clustering phenomenon. Therefore, this article focusses on calcu- lating this main parameter. Based on the calculations, it is revealed that the α-cluster phase is ...

  20. Structural properties of gold clusters at different temperatures

    CSIR Research Space (South Africa)

    Mahladisa, MA

    2005-09-01

    Full Text Available A series of gold clusters consisting of aggregates of from 13 to 147 atoms was studied using the Sutton-Chen type many-body potential in molecular dynamics simulations. The properties of these clusters at temperatures from 10 K to 1000 K were...

  1. Polarization-Controlled Broad Color Palette Based on an Ultrathin One-Dimensional Resonant Grating Structure

    Science.gov (United States)

    Koirala, Ishwor; Shrestha, Vivek Raj; Park, Chul-Soon; Lee, Sang-Shin; Choi, Duk-Yong

    2017-01-01

    Highly efficient polarization-tuned structural color filters, which are based on a one- dimensional resonant aluminum grating that is integrated with a silicon nitride waveguide, are proposed and demonstrated to feature a broad color palette. For such a metallic grating structure, transmissive color filtering is only feasible for the incident transverse-magnetic (TM) polarization due to its high reflection regarding the transverse-electric (TE) case; however, polarization-tuned customized colors can be efficiently achieved by optimizing the structural parameters like the duty ratio of the metallic grating. For the fabricated color filters, the transmission peaks, which are imputed to the resonance between the incident light and the guided modes that are supported by the dielectric waveguide, provided efficiencies as high as 90% and 70% for the TM and TE polarizations, respectively, as intended. Through the tailoring of the polarization, a group of filters with different grating periods were successfully exploited to produce a broad color palette spanning the entire visible band. Lastly, a nanoscale alphabetic pattern featuring a flexible combination of colorations was practically constructed via an arrangement of horizontal and vertical gratings.

  2. Nuclear Structure Calculations with Coupled Cluster Methods from Quantum Chemistry

    CERN Document Server

    Dean, D.J.; Hagen, G.; Hjorth-Jensen, M.; Kowalski, K.; Papenbrock, T.; Piecuch, P.; Wloch, M.

    2005-01-01

    We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in the same model space and other truncated shell-model calculations shows that the quantum chemistry inspired coupled cluster approximations provide an excellent description of ground and excited states of nuclei, with much less computational effort than traditional large-scale shell-model approaches. Unless truncations are made, for nuclei like 16O, full-fledged shell-model calculations with four or more major shells are not possible. However, these and even larger systems can be studied with the coupled cluster methods due to the polynomial rather than factorial scaling inherent in standard shell-model studies. This makes the coupled cluster approaches, developed in quantum chemistry, viable methods for describing weakly bound systems of interest for future nuclear facilities...

  3. D Nearest Neighbour Search Using a Clustered Hierarchical Tree Structure

    Science.gov (United States)

    Suhaibah, A.; Uznir, U.; Anton, F.; Mioc, D.; Rahman, A. A.

    2016-06-01

    Locating and analysing the location of new stores or outlets is one of the common issues facing retailers and franchisers. This is due to assure that new opening stores are at their strategic location to attract the highest possible number of customers. Spatial information is used to manage, maintain and analyse these store locations. However, since the business of franchising and chain stores in urban areas runs within high rise multi-level buildings, a three-dimensional (3D) method is prominently required in order to locate and identify the surrounding information such as at which level of the franchise unit will be located or is the franchise unit located is at the best level for visibility purposes. One of the common used analyses used for retrieving the surrounding information is Nearest Neighbour (NN) analysis. It uses a point location and identifies the surrounding neighbours. However, with the immense number of urban datasets, the retrieval and analysis of nearest neighbour information and their efficiency will become more complex and crucial. In this paper, we present a technique to retrieve nearest neighbour information in 3D space using a clustered hierarchical tree structure. Based on our findings, the proposed approach substantially showed an improvement of response time analysis compared to existing approaches of spatial access methods in databases. The query performance was tested using a dataset consisting of 500,000 point locations building and franchising unit. The results are presented in this paper. Another advantage of this structure is that it also offers a minimal overlap and coverage among nodes which can reduce repetitive data entry.

  4. The structure of flux transfer events recovered from Cluster data

    Directory of Open Access Journals (Sweden)

    H. Hasegawa

    2006-03-01

    Full Text Available The structure and formation mechanism of a total of five Flux Transfer Events (FTEs, encountered on the equatorward side of the northern cusp by the Cluster spacecraft, with separation of ~5000 km, are studied by applying the Grad-Shafranov (GS reconstruction technique to the events. The technique generates a magnetic field/plasma map of the FTE cross section, using combined magnetic field and plasma data from all four spacecraft, under the assumption that the structure is two-dimensional (2-D and time-independent. The reconstructed FTEs consist of one or more magnetic flux ropes embedded in the magnetopause, suggesting that multiple X-line reconnection was involved in generating the observed FTEs. The dimension of the flux ropes in the direction normal to the magnetopause ranges from about 2000 km to more than 1 RE. The orientation of the flux rope axis can be determined through optimization of the GS map, the result being consistent with those from various single-spacecraft methods. Thanks to this, the unambiguous presence of a strong core field is confirmed, providing evidence for component merging. The amount of magnetic flux contained within each flux rope is calculated from the map and, by dividing it by the time interval between the preceding FTE and the one reconstructed, a lower limit of the reconnection electric field during the creation of the flux rope can be estimated; the estimated value ranges from ~0.11 to ~0.26 mV m-1, with an average of 0.19 mV m-1. This can be translated to the reconnection rate of 0.038 to 0.074, with an average of 0.056. Based on the success of the 2-D model in recovering the observed FTEs, the length of the X-lines is estimated to be at least a few RE.

  5. Chiral structures and tunable magnetic moments in 3d transition metal doped Pt6 clusters

    International Nuclear Information System (INIS)

    Zhang Xiu-Rong; Yang Xing; Ding Xun-Lei

    2012-01-01

    The structural, electronic, and magnetic properties of transition metal doped platinum clusters MPt 6 (M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) are systematically studied by using the relativistic all-electron density functional theory with the generalized gradient approximation. Most of the doped clusters show larger binding energies than the pure Pt 7 cluster, which indicates that the doping of the transition metal atom can stabilize the pure platinum cluster. The results of the highest occupied molecular orbital (HOMO)—lowest unoccupied molecular orbital (LUMO) gaps suggest that the doped clusters can have higher chemical activities than the pure Pt 7 cluster. The magnetism calculations demonstrate that the variation range of the magnetic moments of the MPt 6 clusters is from 0 μ B to 7 μ B , revealing that the MPt 6 clusters have potential utility in designing new spintronic nanomaterials with tunable magnetic properties

  6. Sector structure and cluster economies : A decomposition of regional labour productivity

    NARCIS (Netherlands)

    Oosterhaven, Jan; Broersma, Lourens

    OOSTERHAVEN J. and BROERSMA L. (2007) Sector structure and cluster economies: a decomposition of regional labour productivity, Regional Studies 41, 639-659. The paper shows that regional diffierences in labour productivity can be decomposed into a sector structure, a cluster economies and a residual

  7. Polarization switching and patterning in self-assembled peptide tubular structures

    Science.gov (United States)

    Bdikin, Igor; Bystrov, Vladimir; Delgadillo, Ivonne; Gracio, José; Kopyl, Svitlana; Wojtas, Maciej; Mishina, Elena; Sigov, Alexander; Kholkin, Andrei L.

    2012-04-01

    Self-assembled peptide nanotubes are unique nanoscale objects that have great potential for a multitude of applications, including biosensors, nanotemplates, tissue engineering, biosurfactants, etc. The discovery of strong piezoactivity and polar properties in aromatic dipeptides [A. Kholkin, N. Amdursky, I. Bdikin, E. Gazit, and G. Rosenman, ACS Nano 4, 610 (2010)] opened up a new perspective for their use as biocompatible nanoactuators, nanomotors, and molecular machines. Another, as yet unexplored functional property is the ability to switch polarization and create artificial polarization patterns useful in various electronic and optical applications. In this work, we demonstrate that diphenylalanine peptide nanotubes are indeed electrically switchable if annealed at a temperature of about 150 °C. The new orthorhombic antipolar structure that appears after annealing allows for the existence of a radial polarization component, which is directly probed by piezoresponse force microscopy (PFM) measurements. Observation of the relatively stable polarization patterns and hysteresis loops via PFM testifies to the local reorientation of molecular dipoles in the radial direction. The experimental results are complemented with rigorous molecular calculations and create a solid background of electric-field induced deformation of aromatic rings and corresponding polarization switching in this emergent material.

  8. Control of polarization rotation in nonlinear propagation of fully structured light

    Science.gov (United States)

    Gibson, Christopher J.; Bevington, Patrick; Oppo, Gian-Luca; Yao, Alison M.

    2018-03-01

    Knowing and controlling the spatial polarization distribution of a beam is of importance in applications such as optical tweezing, imaging, material processing, and communications. Here we show how the polarization distribution is affected by both linear and nonlinear (self-focusing) propagation. We derive an analytical expression for the polarization rotation of fully structured light (FSL) beams during linear propagation and show that the observed rotation is due entirely to the difference in Gouy phase between the two eigenmodes comprising the FSL beams, in excellent agreement with numerical simulations. We also explore the effect of cross-phase modulation due to a self-focusing (Kerr) nonlinearity and show that polarization rotation can be controlled by changing the eigenmodes of the superposition, and physical parameters such as the beam size, the amount of Kerr nonlinearity, and the input power. Finally, we show that by biasing cylindrical vector beams to have elliptical polarization, we can vary the polarization state from radial through spiral to azimuthal using nonlinear propagation.

  9. Evaluation of Waveform Structure Features on Time Domain Target Recognition under Cross Polarization

    Science.gov (United States)

    Selver, M. A.; Seçmen, M.; Zoral, E. Y.

    2016-08-01

    Classification of aircraft targets from scattered electromagnetic waves is a challenging application, which suffers from aspect angle dependency. In order to eliminate the adverse effects of aspect angle, various strategies were developed including the techniques that rely on extraction of several features and design of suitable classification systems to process them. Recently, a hierarchical method, which uses features that take advantage of waveform structure of the scattered signals, is introduced and shown to have effective results. However, this approach has been applied to the special cases that consider only a single planar component of electric field that cause no-cross polarization at the observation point. In this study, two small scale aircraft models, Boeing-747 and DC-10, are selected as the targets and various polarizations are used to analyse the cross-polarization effects on system performance of the aforementioned method. The results reveal the advantages and the shortcomings of using waveform structures in time-domain target identification.

  10. Low temperature polarized target for spin structure studies of nucleons at COMPASS

    CERN Document Server

    Pesek, Michael

    In presented thesis we describe concept of Deep Inelastic Scattering of leptons on nucleons in context of nucleon spin structure studies. Both polarized and unpolarized cases are discussed and concept of Transverse Momentum Dependent Parton Distribution Functions (TMD PDF) is introduced. The possibility of TMDs measurement using Semi-inclusive DIS (SIDIS) is described along with related results from COMPASS experiment. The future Drell-Yan programme at COMPASS is briefly mentioned and its importance is presented on the universality test i.e. change of sign of T-odd TMDs when measured in Drell-Yan and SIDIS. The importance of Polarized Target (PT) for spin structure studies is highlighted and principles of Dynamic Nuclear Polarization (DNP) are given using both Solid effect and spin temperature concept. COMPASS experiment is described in many details with accent given to PT. Finally the thermal equilibrium (TE) calibration procedure is described and carried out for 2010 and 2011 physics runs at COMPASS. The av...

  11. Manifestation of cluster effects in the structure of actinides

    Science.gov (United States)

    Shneidman, T. M.; Adamian, G. G.; Antonenko, N. V.; Jolos, R. V.; Zhou, Shan-Gui

    2016-01-01

    We developed a cluster model which allows to take into account both shape deformation parameters and cluster degrees of freedom. The model is based on the assumption that the wave function of nucleus can be treated as a superposition of a mononucleus and two-cluster configurations. The model is applied to describe the multiple negative-parity bands in deformed actinides. Special emphasis is made on the investigation of the recently measured positive parity 0+2 rotational band of reflection-asymmetric nature in 240Pu. The results suggest that this band might be understood as the one built on the lowest excited state in mass asymmetry degree of freedom.

  12. Manifestation of cluster effects in the structure of actinides

    OpenAIRE

    Shneidman T.M.; Adamian G.G.; Antonenko N.V.; Jolos R.V.; Zhou Shan-Gui

    2016-01-01

    We developed a cluster model which allows to take into account both shape deformation parameters and cluster degrees of freedom. The model is based on the assumption that the wave function of nucleus can be treated as a superposition of a mononucleus and two-cluster configurations. The model is applied to describe the multiple negative-parity bands in deformed actinides. Special emphasis is made on the investigation of the recently measured positive parity 0+2 rotational band of reflection-as...

  13. Gyration-radius dynamics in structural transitions of atomic clusters

    Science.gov (United States)

    Yanao, Tomohiro; Koon, Wang S.; Marsden, Jerrold E.; Kevrekidis, Ioannis G.

    2007-03-01

    This paper is concerned with the structural transition dynamics of the six-atom Morse cluster with zero total angular momentum, which serves as an illustrative example of the general reaction dynamics of isolated polyatomic molecules. It develops a methodology that highlights the interplay between the effects of the potential energy topography and those of the intrinsic geometry of the molecular internal space. The method focuses on the dynamics of three coarse variables, the molecular gyration radii. By using the framework of geometric mechanics and hyperspherical coordinates, the internal motions of a molecule are described in terms of these three gyration radii and hyperangular modes. The gyration radii serve as slow collective variables, while the remaining hyperangular modes serve as rapidly oscillating "bath" modes. Internal equations of motion reveal that the gyration radii are subject to two different kinds of forces: One is the ordinary force that originates from the potential energy function of the system, while the other is an internal centrifugal force. The latter originates from the dynamical coupling of the gyration radii with the hyperangular modes. The effects of these two forces often counteract each other: The potential force generally works to keep the internal mass distribution of the system compact and symmetric, while the internal centrifugal force works to inflate and elongate it. Averaged fields of these two forces are calculated numerically along a reaction path for the structural transition of the molecule in the three-dimensional space of gyration radii. By integrating the sum of these two force fields along the reaction path, an effective energy curve is deduced, which quantifies the gross work necessary for the system to change its mass distribution along the reaction path. This effective energy curve elucidates the energy-dependent switching of the structural preference between symmetric and asymmetric conformations. The present

  14. Testing for spatial clustering of amino acid replacements within protein tertiary structure

    DEFF Research Database (Denmark)

    Yu, Jiaye; Thorne, Jeffrey L

    2006-01-01

    Widely used models of protein evolution ignore protein structure. Therefore, these models do not predict spatial clustering of amino acid replacements with respect to tertiary structure. One formal and biologically implausible possibility is that there is no tendency for amino acid replacements...... to be spatially clustered during evolution. An alternative to this is that amino acid replacements are spatially clustered and this spatial clustering can be fully explained by a tendency for similar rates of amino acid replacement at sites that are nearby in protein tertiary structure. A third possibility...... is that the amount of clustering exceeds that which can be explained solely on the basis of independently evolving protein sites with spatially clustered replacement rates. We introduce two simple and not very parametric hypothesis tests that help distinguish these three possibilities. We then apply these tests...

  15. Polarized light scattering as a probe for changes in chromosome structure

    Energy Technology Data Exchange (ETDEWEB)

    Shapiro, Daniel Benjamin [Univ. of California, Berkeley, CA (United States)

    1993-10-01

    Measurements and calculations of polarized light scattering are applied to chromosomes. Calculations of the Mueller matrix, which completely describes how the polarization state of light is altered upon scattering, are developed for helical structures related to that of chromosomes. Measurements of the Mueller matrix are presented for octopus sperm heads, and dinoflagellates. Comparisons of theory and experiment are made. A working theory of polarized light scattering from helices is developed. The use of the first Born approximation vs the coupled dipole approximation are investigated. A comparison of continuous, calculated in this work, and discrete models is also discussed. By comparing light scattering measurements with theoretical predictions the average orientation of DNA in an octopus sperm head is determined. Calculations are made for the Mueller matrix of DNA plectonemic helices at UV, visible and X-ray wavelengths. Finally evidence is presented that the chromosomes of dinoflagellates are responsible for observed differential scattering of circularly-polarized light. This differential scattering is found to vary in a manner that is possibly correlated to the cell cycle of the dinoflagellates. It is concluded that by properly choosing the wavelength probe polarized light scattering can provide a useful tool to study chromosome structure.

  16. Electronic structure of BiSeI clusters

    International Nuclear Information System (INIS)

    Audzijonis, A.; Gaigalas, G.; Zigas, L.; Pauliukas, A.; Zaltauskas, R.; Cerskus, A.; Balnionis, D.; Kvedaravicius, A.

    2008-01-01

    The valence band (VB) energy levels of BiSeI crystals have been calculated and compared to the X-ray photoelectron spectra of SbSI crystals. A molecular cluster consisting of 20 molecules of BiSeI has been used to calculate the total VB density of states by the density functional theory (DFT) method. The spectrum of total VB density of states of the (BiSeI) 20 cluster weighted by atomic photoemission cross-sections has been compared with the experimental X-ray photoelectron VB spectrum of SbSI type crystals. The cluster model calculation has showed that the core level energy splitting depends on the difference of ionic charges of the same atoms at the edges of the (BiSeI) 20 cluster

  17. Cluster decay analysis and related structure effects of fissionable ...

    Indian Academy of Sciences (India)

    2015-08-01

    Aug 1, 2015 ... Keywords. Collective clusterization; deformations and orientations; fission; heavy and superheavy nuclei. ... Author Affiliations. Manoj K Sharma1 Gurvinder Kaur1. School of Physics and Materials Science, Thapar University, Patiala 147 004, India ...

  18. The structure of nearby clusters of galaxies Hierarchical clustering and an application to the Leo region

    CERN Document Server

    Materne, J

    1978-01-01

    A new method of classifying groups of galaxies, called hierarchical clustering, is presented as a tool for the investigation of nearby groups of galaxies. The method is free from model assumptions about the groups. The scaling of the different coordinates is necessary, and the level from which one accepts the groups as real has to be determined. Hierarchical clustering is applied to an unbiased sample of galaxies in the Leo region. Five distinct groups result which have reasonable physical properties, such as low crossing times and conservative mass-to-light ratios, and which follow a radial velocity- luminosity relation. Only 4 out of 39 galaxies were adopted as field galaxies. (27 refs).

  19. Scalla: Structured Cluster Architecture for Low Latency Access

    Energy Technology Data Exchange (ETDEWEB)

    Hanushevsky, Andrew; Wang, Daniel L.; /SLAC

    2012-03-20

    Scalla is a distributed low-latency file access system that incorporates novel techniques that minimize latency and maximize scalability over a large distributed system with a distributed namespace. Scalla's techniques have shown to be effective in nearly a decade of service for the high-energy physics community using commodity hardware and interconnects. We describe the two components used in Scalla that are instrumental in its ability to provide low-latency, fault-tolerant name resolution and load distribution, and enable its use as a high-throughput, low-latency communication layer in the Qserv system, the Large Synoptic Survey Telescope's (LSST's) prototype astronomical query system. Scalla arguably exceeded its three main design objectives: low latency, scaling, and recoverability. In retrospect, these objectives were met using a simple but effective design. Low latency was met by uniformly using linear or constant time algorithms in all high-use paths, avoiding locks whenever possible, and using compact data structures to maximize the memory caching efficiency. Scaling was achieved by architecting the system as a 64-ary tree. Nodes can be added easily and as the number of nodes increases, search performance increases at an exponential rate. Recoverability is inherent in that no permanent state information is maintained and whatever state information is needed it can be quickly constructed or reconstructed in real time. This allows dynamic changes in a cluster of servers with little impact on over-all performance or usability. Today, Scalla is being deployed in environments and for uses that were never conceived in 2001. This speaks well for the systems adaptability but the underlying reason is that the system can meet its three fundamental objectives at the same time.

  20. Fabrication, polarization, and characterization of PVDF matrix composites for integrated structural load sensing

    International Nuclear Information System (INIS)

    Haghiashtiani, Ghazaleh; Greminger, Michael A

    2015-01-01

    The focus of this work is to evaluate a new carbon fiber reinforced composite structure with integrated sensing capabilities. In this composite structure, the typical matrix material used for carbon fiber reinforced composites is replaced with the thermoplastic polyvinylidene difluoride (PVDF). Since PVDF has piezoelectric properties, it enables the structure to be used for integrated load sensing. In addition, the electrical conductivity property of the carbon fabric is harnessed to form the electrodes of the integrated sensor. In order to prevent the carbon fiber electrodes from shorting to each other, a thin Kevlar fabric layer is placed between the two carbon fiber electrode layers as a dielectric. The optimal polarization parameters were determined using a design of experiments approach. Once polarized, the samples were then used in compression and tensile tests to determine the effective d 33 and d 31 piezoelectric coefficients. The degree of polarization of the PVDF material was determined by relating the effective d 33 coefficient of the composite to the achieved d 33 of the PVDF component of the composite using a closed form expression. Using this approach, it was shown that optimal polarization of the composite material results in a PVDF component d 33 of 3.2 pC N −1 . Moreover, the Young’s modulus of the composite structure has been characterized. (paper)

  1. Electrooptic Modulators with Controlled Frequency Responses by Using Nonperiodically Polarization-Reversed Structure

    Directory of Open Access Journals (Sweden)

    Ha Viet Pham

    2008-01-01

    Full Text Available We discuss a new method to design traveling-wave electrooptic modulators with controlled frequency responses using nonperiodically polarization-reversed structure. Using our method, the frequency responses of both magnitude and phase of modulation index are controllable. Several electrooptic modulators for advanced modulation formats such as duobinary modulation and wideband single-sideband modulation are proposed.

  2. The structure of flux transfer events recovered from Cluster data

    Directory of Open Access Journals (Sweden)

    H. Hasegawa

    2006-03-01

    Full Text Available The structure and formation mechanism of a total of five Flux Transfer Events (FTEs, encountered on the equatorward side of the northern cusp by the Cluster spacecraft, with separation of ~5000 km, are studied by applying the Grad-Shafranov (GS reconstruction technique to the events. The technique generates a magnetic field/plasma map of the FTE cross section, using combined magnetic field and plasma data from all four spacecraft, under the assumption that the structure is two-dimensional (2-D and time-independent. The reconstructed FTEs consist of one or more magnetic flux ropes embedded in the magnetopause, suggesting that multiple X-line reconnection was involved in generating the observed FTEs. The dimension of the flux ropes in the direction normal to the magnetopause ranges from about 2000 km to more than 1 RE. The orientation of the flux rope axis can be determined through optimization of the GS map, the result being consistent with those from various single-spacecraft methods. Thanks to this, the unambiguous presence of a strong core field is confirmed, providing evidence for component merging. The amount of magnetic flux contained within each flux rope is calculated from the map and, by dividing it by the time interval between the preceding FTE and the one reconstructed, a lower limit of the reconnection electric field during the creation of the flux rope can be estimated; the estimated value ranges from ~0.11 to ~0.26 mV m-1, with an average of 0.19 mV m-1. This can be translated to the reconnection rate of 0.038 to 0.074, with an average of 0.056. Based on the success of the 2-D model in recovering the observed FTEs, the length of the X-lines is estimated to be at least a few RE.

  3. Polarization Selectivity of Artificial Anisotropic Structures Based on DNA-Like Helices

    International Nuclear Information System (INIS)

    Semchenko, I. V.; Khakhomov, S. A.; Balmakov, A. P.

    2010-01-01

    Currently, 2D and 3D structures of different symmetries can be formed from DNA molecules. The electromagnetic properties of this new natural chiral material can be changed by metalizing DNA. Spatial structures of this type can be used in nanotechnology to prepare metamaterials for the far-UV region. It is shown by the example of an octahedron and a cube composed of DNA-like helices that these structures may exhibit polarization selectivity to electromagnetic radiation. In addition, it is suggested that the effect of the polarization selectivity of DNA-like artificial structures may also occur in the soft X-ray region for all living organisms in nature due to the universal DNA form.

  4. The polarized structure function of the nucleons with a non-extensive statistical quark model

    Energy Technology Data Exchange (ETDEWEB)

    Trevisan, Luis A. [Departamento de Matematica e Estatistica, Universidade Estadual de Ponta Grossa, 84010-790, Ponta Grossa, PR (Brazil); Mirez, Carlos [Instituto de Ciencia, Engenharia e Tecnologia - ICET, Universidade Federal dos Vales do Jequitinhonha e Mucuri - UFVJM, Campus do Mucuri, Rua do Cruzeiro 01, Jardim Sao Paulo, 39803-371, Teofilo Otoni, Minas Gerais (Brazil)

    2013-05-06

    We studied an application of nonextensive thermodynamics to describe the polarized structure function of nucleon, in a model where the usual Fermi-Dirac and Bose-Einstein energy distribution, often used in the statistical models, were replaced by the equivalent functions of the q-statistical. The parameters of the model are given by an effective temperature T, the q parameter (from Tsallis statistics), and the chemical potentials given by the corresponding up (u) and down (d) quark normalization in the nucleon and by {Delta}u and {Delta}d of the polarized functions.

  5. Effects of manganese doping on the structure evolution of small-sized boron clusters

    Science.gov (United States)

    Zhao, Lingquan; Qu, Xin; Wang, Yanchao; Lv, Jian; Zhang, Lijun; Hu, Ziyu; Gu, Guangrui; Ma, Yanming

    2017-07-01

    Atomic doping of clusters is known as an effective approach to stabilize or modify the structures and properties of resulting doped clusters. We herein report the effect of manganese (Mn) doping on the structure evolution of small-sized boron (B) clusters. The global minimum structures of both neutral and charged Mn doped B cluster \\text{MnB}nQ (n  =  10-20 and Q  =  0, ±1) have been proposed through extensive first-principles swarm-intelligence based structure searches. It is found that Mn doping has significantly modified the grow behaviors of B clusters, leading to two novel structural transitions from planar to tubular and then to cage-like B structures in both neutral and charged species. Half-sandwich-type structures are most favorable for small \\text{MnB}n-/0/+ (n  ⩽  13) clusters and gradually transform to Mn-centered double-ring tubular structures at \\text{MnB}16-/0/+ clusters with superior thermodynamic stabilities compared with their neighbors. Most strikingly, endohedral cages become the ground-state structures for larger \\text{MnB}n-/0/+ (n  ⩾  19) clusters, among which \\text{MnB}20+ adopts a highly symmetric structure with superior thermodynamic stability and a large HOMO-LUMO gap of 4.53 eV. The unique stability of the endohedral \\text{MnB}\\text{20}+ cage is attributed to the geometric fit and formation of 18-electron closed-shell configuration. The results significantly advance our understanding about the structure and bonding of B-based clusters and strongly suggest transition-metal doping as a viable route to synthesize intriguing B-based nanomaterials.

  6. Atomic and electronic structure of clusters from car-Parrinello method

    International Nuclear Information System (INIS)

    Kumar, V.

    1994-06-01

    With the development of ab-initio molecular dynamics method, it has now become possible to study the static and dynamical properties of clusters containing up to a few tens of atoms. Here I present a review of the method within the framework of the density functional theory and pseudopotential approach to represent the electron-ion interaction and discuss some of its applications to clusters. Particular attention is focussed on the structure and bonding properties of clusters as a function of their size. Applications to clusters of alkali metals and Al, non-metal - metal transition in divalent metal clusters, molecular clusters of carbon and Sb are discussed in detail. Some results are also presented on mixed clusters. (author). 121 refs, 24 ifigs

  7. Portable ultrahigh-vacuum sample storage system for polarization-dependent total-reflection fluorescence x-ray absorption fine structure spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Yoshihide, E-mail: e0827@mosk.tytlabs.co.jp; Nishimura, Yusaku F.; Suzuki, Ryo; Beniya, Atsushi; Isomura, Noritake [Toyota Central R& D Labs., Inc., Yokomichi 41-1, Nagakute, Aichi 480-1192 (Japan); Uehara, Hiromitsu; Asakura, Kiyotaka; Takakusagi, Satoru [Catalysis Research Center, Hokkaido University, Kita 21-10, Sapporo, Hokkaido 001-0021 (Japan); Nimura, Tomoyuki [AVC Co., Ltd., Inada 1450-6, Hitachinaka, Ibaraki 312-0061 (Japan)

    2016-03-15

    A portable ultrahigh-vacuum sample storage system was designed and built to investigate the detailed geometric structures of mass-selected metal clusters on oxide substrates by polarization-dependent total-reflection fluorescence x-ray absorption fine structure spectroscopy (PTRF-XAFS). This ultrahigh-vacuum (UHV) sample storage system provides the handover of samples between two different sample manipulating systems. The sample storage system is adaptable for public transportation, facilitating experiments using air-sensitive samples in synchrotron radiation or other quantum beam facilities. The samples were transferred by the developed portable UHV transfer system via a public transportation at a distance over 400 km. The performance of the transfer system was demonstrated by a successful PTRF-XAFS study of Pt{sub 4} clusters deposited on a TiO{sub 2}(110) surface.

  8. Electronic structure of the BiSI cluster

    International Nuclear Information System (INIS)

    Audzijonis, A.; Gaigalas, G.; Zigas, L.; Pauliukas, A.; Zaltauskas, R.; Cerskus, A.; Narusis, J.; Kvedaravicius, A.

    2007-01-01

    The energy levels of valence bands (VB) and core levels (CL) of the BiSI crystals have been investigated theoretically. The molecular model of this crystal was used for calculation of VB and CL by the unrestricted Hartree-Fock method using GAMESS program, with Hw and MINI basis set. The molecular cluster consisting of 20 molecules of BiSI was used for calculations of averaged total density of states including atom vibrations. The spectra of averaged total density of states from VB of BiSI cluster has been compared with experimental X-ray photoelectron spectra (XPS) of VB of SbSI crystal. The results clarify that the atomic vibrations is one of possible reasons for the smoother appearance of the experimental XPS. The investigation of vibrational spectrum reveals new experimental information about the reflection spectrum of BiSI crystals. The cluster model calculations have shown that the splitting of the CL in the BiSI may be caused by the photoelectron emission from the atoms at the surface that is in different valence states. The cluster model calculation showed that splitting energy of CL depends on difference of ionic charges of the same atoms at the edges of BiSI cluster

  9. Structure and strain state of polar and semipolar InGaN quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Koukoula, T.; Lotsari, A.; Kehagias, Th. [Department of Physics, Aristotle University of Thessaloniki, GR 541 24 Thessaloniki (Greece); Dimitrakopulos, G.P., E-mail: gdim@auth.gr [Department of Physics, Aristotle University of Thessaloniki, GR 541 24 Thessaloniki (Greece); Haeusler, I. [Institut fuer Physik, Humboldt-Universitaet zu Berlin, AG Kristallographie, Newtonstrasse 15, D-12489 Berlin (Germany); Das, A.; Monroy, E. [CEA-CNRS Group ' NanoPhysique et SemiConducteurs,' INAC/SP2M/NPSC, CEA-Grenoble, 17 rue des Martyrs, 38054 Grenoble, Cedex 9 (France); Karakostas, Th.; Komninou, Ph. [Department of Physics, Aristotle University of Thessaloniki, GR 541 24 Thessaloniki (Greece)

    2012-11-01

    Highlights: Black-Right-Pointing-Pointer The properties of ultrathin (0 0 0 1) and (112{sup Macron }2) InGaN quantum dots were compared. Black-Right-Pointing-Pointer Polar dots grown at high temperatures exhibited defined truncated morphology. Black-Right-Pointing-Pointer Indium interdiffusion was reduced under the employed PAMBE growth scheme. Black-Right-Pointing-Pointer Lenticular semipolar quantum dots can be deposited at lower temperatures. Black-Right-Pointing-Pointer The indium content in the dots was determined taking a plane stress state. - Abstract: The nanoscale structural properties of ultrathin (2 nm high) self-assembled (0 0 0 1) polar and (112{sup Macron }2) semipolar InGaN/GaN quantum dot (QD) superlattices, grown by plasma-assisted molecular beam epitaxy, were investigated using transmission electron microscopy (TEM) techniques. Samples grown under two sets of temperature ranges were compared. The higher-temperature uncapped polar QDs were well-defined and exhibited a truncated pyramidal morphology. Similar morphology was observed for the embedded QDs, albeit faintly diffused. On the other hand, the polar superlattices grown at lower temperatures were heavily distorted due to a large stacking fault density. Semipolar QDs exhibited lenticular morphology. The QD superlattices were found to be elastically strained using geometrical phase analysis, and their strain state was well-described by a biaxial approximation. The extrapolated indium content was consistent with reduced indium incorporation efficiency for the semipolar case compared with the polar one.

  10. Tip-induced domain structures and polarization switching in ferroelectric amino acid glycine

    Energy Technology Data Exchange (ETDEWEB)

    Seyedhosseini, E., E-mail: Seyedhosseini@ua.pt; Ivanov, M. [CICECO-Aveiro Institute of Materials and Department of Physics, University of Aveiro, 3810-193 Aveiro (Portugal); Bdikin, I. [TEMA and Department of Mechanical Engineering, University of Aveiro, 3810-193 Aveiro (Portugal); Vasileva, D. [Institute of Natural Sciences, Ural Federal University, 620000 Ekaterinburg (Russian Federation); Kudryavtsev, A. [Moscow State Institute of Radioengineering, Electronics and Automation, 119454 Moscow (Russian Federation); Rodriguez, B. J. [Conway Institute of Biomolecular and Biomedical Research and School of Physics, University College Dublin, Dublin (Ireland); Kholkin, A. L. [CICECO-Aveiro Institute of Materials and Department of Physics, University of Aveiro, 3810-193 Aveiro (Portugal); Institute of Natural Sciences, Ural Federal University, 620000 Ekaterinburg (Russian Federation)

    2015-08-21

    Bioorganic ferroelectrics and piezoelectrics are becoming increasingly important in view of their intrinsic compatibility with biological environment and biofunctionality combined with strong piezoelectric effect and a switchable polarization at room temperature. Here, we study tip-induced domain structures and polarization switching in the smallest amino acid β-glycine, representing a broad class of non-centrosymmetric amino acids. We show that β-glycine is indeed a room-temperature ferroelectric and polarization can be switched by applying a bias to non-polar cuts via a conducting tip of atomic force microscope (AFM). Dynamics of these in-plane domains is studied as a function of an applied voltage and pulse duration. The domain shape is dictated by polarization screening at the domain boundaries and mediated by growth defects. Thermodynamic theory is applied to explain the domain propagation induced by the AFM tip. Our findings suggest that the properties of β-glycine are controlled by the charged domain walls which in turn can be manipulated by an external bias.

  11. Detection of secondary structure elements in proteins by hydrophobic cluster analysis.

    Science.gov (United States)

    Woodcock, S; Mornon, J P; Henrissat, B

    1992-10-01

    Hydrophobic cluster analysis (HCA) is a protein sequence comparison method based on alpha-helical representations of the sequences where the size, shape and orientation of the clusters of hydrophobic residues are primarily compared. The effectiveness of HCA has been suggested to originate from its potential ability to focus on the residues forming the hydrophobic core of globular proteins. We have addressed the robustness of the bidimensional representation used for HCA in its ability to detect the regular secondary structure elements of proteins. Various parameters have been studied such as those governing cluster size and limits, the hydrophobic residues constituting the clusters as well as the potential shift of the cluster positions with respect to the position of the regular secondary structure elements. The following results have been found to support the alpha-helical bidimensional representation used in HCA: (i) there is a positive correlation (clearly above background noise) between the hydrophobic clusters and the regular secondary structure elements in proteins; (ii) the hydrophobic clusters are centred on the regular secondary structure elements; (iii) the pitch of the helical representation which gives the best correspondence is that of an alpha-helix. The correspondence between hydrophobic clusters and regular secondary structure elements suggests a way to implement variable gap penalties during the automatic alignment of protein sequences.

  12. Structure of mixed clusters formed in supersonic jets of Ar -N2 gas mixtures

    Science.gov (United States)

    Danylchenko, O. G.; Kovalenko, S. I.; Samovarov, V. N.

    2007-12-01

    An electron diffraction study is done on substrate-free clusters formed from nanodrops in expanding supersonic jets of Ar -N2 gas mixtures. The mean characteristic linear dimension of the clusters varies from 20to200Å, and the temperature of the clusters is 40K. The content of the gas mixtures spanned the entire concentration interval. These studies revealed that the mixed Ar -N2 clusters are enriched with Ar, and a method for determining the absolute concentrations of the cluster constituents is proposed. The structure of the clusters in relation to their size and the component concentrations is established for the first time. The diagram of the structural states is compared with published data for bulk samples grown from the liquid. A transformation from the fcc to the hcp structure on increasing cluster size is revealed, and also a transformation from the hcp to an hcp +fcc structure with increasing argon concentration; this is not observed in the bulk samples. In clusters the mutual transformations of these structures occur without a change of the interatomic distances.

  13. Structural evolutions of supported Co clusters with different configurations on the Cu(010) substrate

    Energy Technology Data Exchange (ETDEWEB)

    Li, Guojian; Sui, Xudong; Wu, Chun; Wang, Qiang, E-mail: wangq@mail.neu.edu.cn; Wang, Kai; He, Jicheng

    2015-12-04

    Structural evolutions of Co{sub 561} clusters supported on the Cu(010) substrate were studied by molecular dynamics simulation using an embedded atom method. Energy, snapshot, pair distribution function and epitaxial factor were used to analyze the effects of supported position, configuration and temperature on the structural evolutions. It is found that the energy of the cluster changes significantly with varying the supported position and the original configuration. The most stable supported position is (111) facet. As a function of configuration the stability decreases in the order: icosahedron > truncated octahedron > decahedron > cuboctahedron > sphere. Supported (111) facet changes to stack along the (100) of substrate. Epitaxial growth on the substrate occurs for all configurations. The epitaxial temperature and the amount of epitaxial atoms are related to the configuration. The epitaxial growth is adverse to the stability of the cluster, while the epitaxy has no effect on the crystal structure of the supported cluster. The energy of the cluster is reduced by the epitaxial growth and atomic penetration into the substrate but is enhanced by the distortion of the cluster on the substrate. - Highlights: • Stability of supported cluster is adverse to the epitaxial growth. • Stable supported position and structure are respectively (111) facet and icosahedron. • Supported (111) facet changes to stack along the (100) of the substrate. • Epitaxial temperature and the magnitude are related to the cluster structure.

  14. Manifestation of cluster effects in the structure of actinides

    Directory of Open Access Journals (Sweden)

    Shneidman T.M.

    2016-01-01

    Full Text Available We developed a cluster model which allows to take into account both shape deformation parameters and cluster degrees of freedom. The model is based on the assumption that the wave function of nucleus can be treated as a superposition of a mononucleus and two-cluster configurations. The model is applied to describe the multiple negative-parity bands in deformed actinides. Special emphasis is made on the investigation of the recently measured positive parity 0+2 rotational band of reflection-asymmetric nature in 240Pu. The results suggest that this band might be understood as the one built on the lowest excited state in mass asymmetry degree of freedom.

  15. Carbon based nanostructures: diamond clusters structured with nanotubes

    Directory of Open Access Journals (Sweden)

    O.A. Shenderova

    2003-01-01

    Full Text Available Feasibility of designing composites from carbon nanotubes and nanodiamond clusters is discussed based on atomistic simulations. Depending on nanotube size and morphology, some types of open nanotubes can be chemically connected with different facets of diamond clusters. The geometrical relation between different types of nanotubes and different diamond facets for construction of mechanically stable composites with all bonds saturated is summarized. Potential applications of the suggested nanostructures are briefly discussed based on the calculations of their electronic properties using environment dependent self-consistent tight-binding approach.

  16. Influence of Sn interaction on the structural evolution of Au clusters: A first principles study

    Science.gov (United States)

    Sahoo, Suman Kalyan; Nigam, Sandeep; Sarkar, Pranab; Majumder, Chiranjib

    2012-08-01

    Here we report the structural and electronic properties of AunSn (n = 2-13) clusters by using pseudo-potential and LCAO-MO method. A comparison between the structures of Aun and AunSn clusters reveals that while Aun clusters favor planar isomers up to n = 13, AunSn clusters follow a different trend; 3D structure for n = 3 and 4, quasi planar in the size range n = 5-11, and again 3D isomers from n = 12 onwards. Enhanced contribution of Au p-orbital and significant charge transfer from Sn to the gold atoms is attributed for such interesting growth pattern of AunSn clusters.

  17. Identifying the number of population clusters with structure: problems and solutions.

    Science.gov (United States)

    Gilbert, Kimberly J

    2016-05-01

    The program structure has been used extensively to understand and visualize population genetic structure. It is one of the most commonly used clustering algorithms, cited over 11,500 times in Web of Science since its introduction in 2000. The method estimates ancestry proportions to assign individuals to clusters, and post hoc analyses of results may indicate the most likely number of clusters, or populations, on the landscape. However, as has been shown in this issue of Molecular Ecology Resources by Puechmaille (), when sampling is uneven across populations or across hierarchical levels of population structure, these post hoc analyses can be inaccurate and identify an incorrect number of population clusters. To solve this problem, Puechmaille () presents strategies for subsampling and new analysis methods that are robust to uneven sampling to improve inferences of the number of population clusters. © 2016 John Wiley & Sons Ltd.

  18. Corrections to nucleon spin structure asymmetries measured on nuclear polarized targets

    International Nuclear Information System (INIS)

    Rondon, O.A.

    1999-01-01

    The nucleon spin structure functions have been extracted from measurements of asymmetries in deep inelastic scattering of polarized leptons on polarized nuclei. The polarized nuclei present in practical targets: H, 2 H, 3 He, 14 N, 15 N, 6 Li, and 7 Li, are, with the exception of hydrogen, systems of bound nucleons, some of which can attain significant degrees of alignment. All the aligned nucleons contribute to the asymmetries. The contributions of each nuclear species to the asymmetry have to be carefully determined, before a reliable value for the net nucleon asymmetry is obtained. For this purpose, the spin component of the nuclear angular momentum for every nuclear state and the probability of each state have to be known with sufficient accuracy. In this paper I discuss the basic corrections used to estimate the contributions of the different nuclei, with emphasis on the A=6 and 7 Li isotopes present in the Li 2 H polarized target used during SLAC Experiment 155 to study the deuteron spin structure. copyright 1999 The American Physical Society

  19. PolarCube - A CubeSat to Monitor the Sea Ice and Atmosphere Temperature Structures

    Science.gov (United States)

    Weaver, R. L.; Sanders, B.; Gasiewski, A. J.; Periasamy, L.; Gallaher, D. W.; Scambos, T. A.

    2012-12-01

    "PolarCube" is a 3U CubeSat satellite, based on an existing bus design (ALL-STAR) and an Earth-sensing passive microwave instrument to provide atmospheric temperature profile measurements and related sea ice/ice-free ocean detection and mapping. The PolarCube mission will provide the first observations of the 118.7503 GHz O2 resonance from space, and thus on a global basis will advance microwave spectroscopy and extend what has been observed on atmospheric temperature structure at high spatial resolution to global scales. It will significantly improve the spatial resolution of current space borne microwave temperature sounding sensors by a factor of over three, thus providing insight into the thermal structure of the atmosphere within clouds and over Arctic leads. The student engineering design team face many challenges beyond the actual design and construction of PolarCube. Satellite operations, communications, and data management protocols must be developed and tested. Assuming the first CubeSat is successful, we envision orbiting multiple "PolarCube" satellites to increase temporal and spatial observation frequencies. Management of multiple satellites offers new challenges in the areas of orbital configurations for optimal science return, satellite and ground station operational coordination, and science data analysis.

  20. Study of structure and spectroscopy of water–hydroxide ion clusters ...

    Indian Academy of Sciences (India)

    Experimen- talists are interested in determining the bonding,1–18 structure and spectroscopy of these systems and the- oreticians have contributed to the logical explanation of experimental findings. There are different types of systems ranging from atomic clusters, especially noble gas clusters (modelled by Lennard Jones ...

  1. Multidimensional Dynamic Programming Algorithm for N-Level Batching with Hierarchical Clustering Structure

    Directory of Open Access Journals (Sweden)

    Seung-Kil Lim

    2017-01-01

    Full Text Available This study focuses on the N-level batching problem with a hierarchical clustering structure. Clustering is the task of grouping a set of item types in such a way that item types in the same cluster are more similar (in some sense or another to each other than to those in other clusters. In hierarchical clustering structure, more and more different item types are clustered together as the level of the hierarchy increases. N-level batching is the process by which items with different types are grouped into several batches passed from level 1 to level N sequentially for given hierarchical clustering structure such that batches in each level should satisfy the maximum and minimum batch size requirements of the level. We consider two types of processing costs of the batches: unit processing cost and batch processing cost. We formulate the N-level batching problem with a hierarchical clustering structure as a nonlinear integer programming model with the objective of minimizing the total processing cost. To solve the problem optimally, we propose a multidimensional dynamic programming algorithm with an example.

  2. Structures and electronic properties of WmCun (n + m ≤ 7) clusters

    Indian Academy of Sciences (India)

    2018-03-29

    Mar 29, 2018 ... Geometric and electronic structures of WmCun (m + n ≤ 7) cluster have been systematically calculated by ... WmCun clusters are more sensitive to the Cu atoms than the W atoms, while the average atomic binding energies and the total ..... are smooth with clear gaps in figure 2b, which means that the.

  3. Ground state structures and properties of Si3Hn (n= 1–6) clusters

    Indian Academy of Sciences (India)

    The ground state structures and properties of Si3H (1 ≤ ≤ 6) clusters have been calculated using Car–Parrinello molecular dynamics with simulated annealing and steepest descent optimization methods. We have studied cohesive energy per particle and first excited electronic level gap of the clusters as a function of ...

  4. Using Multilevel Factor Analysis with Clustered Data: Investigating the Factor Structure of the Positive Values Scale

    Science.gov (United States)

    Huang, Francis L.; Cornell, Dewey G.

    2016-01-01

    Advances in multilevel modeling techniques now make it possible to investigate the psychometric properties of instruments using clustered data. Factor models that overlook the clustering effect can lead to underestimated standard errors, incorrect parameter estimates, and model fit indices. In addition, factor structures may differ depending on…

  5. Evolution of galaxy cluster scaling and structural properties from XMM observations: probing the physics of structure formation

    International Nuclear Information System (INIS)

    Anokhin, Sergey

    2008-01-01

    Clusters of galaxies are the largest gravitationally bound objects in the Universe. It is possible to study the hierarchical structure formation based on these youngest objects in the Universe. In order to complete the results found with hot clusters, we choose the cold distant galaxy clusters selected from The Southern SHARC catalogue. In the same time, we studied archived galaxy clusters to test the theory and treatment analysis. To study these weak cluster of galaxies, we optimized our treatment analysis: in particular, searching for the best background subtraction and modeling it for our surface brightness profile and spectra. Our results are in a good agreement with Scaling Relation obtained from hot galaxy clusters. (author) [fr

  6. Influence of InAlN Nanospiral Structures on the Behavior of Reflected Light Polarization

    Directory of Open Access Journals (Sweden)

    Yu-Hung Kuo

    2018-03-01

    Full Text Available The influence of structural configurations of indium aluminum nitride (InAlN nanospirals, grown by reactive magnetron sputter epitaxy, on the transformation of light polarization are investigated in terms of varying structural chirality, growth temperatures, titanium nitride (TiN seed (buffer layer thickness, nanospiral thickness, and pitch. The handedness of reflected circularly polarized light in the ultraviolet–visible region corresponding to the chirality of nanospirals is demonstrated. A high degree of circular polarization (Pc value of 0.75 is obtained from a sample consisting of 1.2 μm InAlN nanospirals grown at 650 °C. A film-like structure is formed at temperatures lower than 450 °C. At growth temperatures higher than 750 °C, less than 0.1 In-content is incorporated into the InAlN nanospirals. Both cases reveal very low Pc. A red shift of wavelength at Pc peak is found with increasing nanospiral pitch in the range of 200–300 nm. The Pc decreases to 0.37 for two-turn nanospirals with total length of 0.7 μm, attributed to insufficient constructive interference. A branch-like structure appears on the surface when the nanospirals are grown longer than 1.2 μm, which yields a low Pc around 0.5, caused by the excessive scattering of incident light.

  7. Tensor-polarized structure function b1 in the standard convolution description of the deuteron

    Science.gov (United States)

    Cosyn, W.; Dong, Yu-Bing; Kumano, S.; Sargsian, M.

    2017-04-01

    Tensor-polarized structure functions of a spin-1 hadron are additional observables, which do not exist for the spin-1 /2 nucleon. They could probe novel aspects of the internal hadron structure. Twist-2 tensor-polarized structure functions are b1 and b2, and they are related by the Callan-Gross-like relation in the Bjorken scaling limit. In this work, we theoretically calculate b1 in the standard convolution description for the deuteron. Two different theoretical models, a basic convolution description and a virtual nucleon approximation, are used for calculating b1, and their results are compared with the HERMES measurement. We found large differences between our theoretical results and the data. Although there is still room to improve by considering higher-twist effects and in the experimental extraction of b1 from the spin asymmetry Az z, there is a possibility that the large differences require physics beyond the standard deuteron model for their interpretation. Future b1 studies could shed light on a new field of hadron physics. In particular, detailed experimental studies of b1 will start soon at the Thomas Jefferson National Accelerator Facility. In addition, there are possibilities to investigate tensor-polarized parton distribution functions and b1 at Fermi National Accelerator Laboratory and a future electron-ion collider. Therefore, further theoretical studies are needed for understanding the tensor structure of the spin-1 deuteron, including a new mechanism to explain the large differences between the current data and our theoretical results.

  8. Internal Spin Structure of the Nucleon in Polarized Deep Inelastic Muon-Nucleon Scattering

    International Nuclear Information System (INIS)

    Wislicki, W.

    1998-01-01

    We present the study of the internal spin structure of the nucleon in spin-dependent deep inelastic scattering of muons on nucleons. The data were taken by the NA47 experiment of the Spin Muon Collaboration (SMC) on the high energy muon beam at CERN. The experiment used the polarized proton and deuteron targets. The structure function g 1 p (x) and g 1 d (x) were determined from the asymmetries of the spin-dependent event rates in the range of 0.003 2 >=10 GeV 2 . Using the first moments of these structure functions an agreement with the Bjorken sum rule prediction was found within one standard deviation. The first moments of g 1 (x), for both proton and deuteron, are smaller than the Ellis-Jaffe sum rule prediction. This disagreement can be interpreted in terms of negative polarization of the strange sea in the nucleon. The singlet part of the axial current matrix element can be interpreted as an overall spin carried by quarks in the nucleon. Its value is significantly smaller than nucleon spin. Semi-inclusive asymmetries of yields of positive and negative hadrons produced on both targets were also measured and analysed in term of quark-parton model, together with inclusive asymmetries. From this analysis the quark spin distributions were determined, separately for valence u and d quarks and for non-strange sea quarks. Valence u quarks are positively polarized and their polarization increases with x. Valence d quarks are negatively polarized and their polarization does not exhibit any x-dependence. The non-strange sea is unpolarized in the whole measured range of x. The first moments of the valance quark spin distributions were found consistent with the values obtained from weak decay constants F and D and their second moments are consistent with lattice QCD calculations. In the QCD analysis of the world data the first moment of the gluon spin distribution was found with a large error. Also, a search for a non-perturbative anomaly at high x was done on the world

  9. A Precision Measurement of the Neutron Spin Structure Functions Using a Polarized HE-3 Target

    Energy Technology Data Exchange (ETDEWEB)

    Smith, T

    2003-11-05

    This thesis describes a precision measurement of the neutron spin dependent structure function, g{sub 1}{sup n}(x). The measurement was made by the E154 collaboration at SLAC using a longitudinally polarized, 48.3 GeV electron beam, and a {sup 3}He target polarized by spin exchange with optically pumped rubidium. A target polarization as high as 50% was achieved. The elements of the experiment which pertain to the polarized {sup 3}He target will be described in detail in this thesis. To achieve a precision measurement, it has been necessary to minimize the systematic error from the uncertainty in the target parameters. All of the parameters of the target have been carefully measured, and the most important parameters of the target have been measured using multiple techniques. The polarization of the target was measured using nuclear magnetic resonance techniques, and has been calibrated using both proton NMR and by measuring the shift of the Rb Zeeman resonance frequency due to the {sup 3}He polarization. The fraction of events which originated in the {sup 3}He, as measured by the spectrometers, has been determined using a physical model of the target and the spectrometers. It was also measured during the experiment using a variable pressure {sup 3}He reference cell in place of the polarized {sup 3}He target. The spin dependent structure function g{sub 1}{sup n}(z) was measured in the Bjorken x range of 0.014 < x < 0.7 with an average Q{sup 2} of 5 (GeV/c){sup 2}. One of the primary motivations for this experiment was to test the Bjorken sum rule. Because the experiment had smaller statistical errors and a broader kinematic coverage than previous experiments, the behavior of the spin structure function g{sub 1}{sup n}(x) could be studied in detail at low values of the Bjorken scaling variable x. It was found that g{sub 1}{sup n}(x) has a strongly divergent behavior at low values of x, calling into question the methods commonly used to extrapolate the value of g

  10. Ionospheric plasma density structures associated with magnetopause motion: a case study using the Cluster spacecraft and the EISCAT Svalbard Radar

    Directory of Open Access Journals (Sweden)

    F. Pitout

    2004-07-01

    Full Text Available On 5 January 2003, the footprint of the Cluster spacecraft, then orbiting in the dayside magnetosphere near the magnetopause, was in the close vicinity of the EISCAT Svalbard Radar (ESR in the dayside afternoon sector. This configuration made possible the study of the magnetopause motion and its direct consequences on the ionospheric plasma at high latitude. Cluster observed multiple magnetopause crossings despite its high latitude, while on the ground the magnetic activity was very low, whereas the ionospheric plasma sounded by the ESR exhibited poleward moving plasma density structures. In this paper, we compare the satellite and radar data, in order to show that the plasma density structures are directly related to the magnetopause motion and its associated pulsed ionospheric flow. We propose that the variations in electric field make the convection velocity vary enough to alter the electron population by accelerating the chemistry in the F-region and act as a source of electron depletion. The magnetopause motion is in this case, a source of plasma density structures in the polar dayside ionosphere.

  11. Structures, Interconversions, and Spectroscopy of Iron Carbonyl Clusters with an Interstitial Carbide: Localized Metal Center Reduction by Overall Cluster Oxidation.

    Science.gov (United States)

    Kuppuswamy, Subramaniam; Wofford, Joshua D; Joseph, Chris; Xie, Zhu-Lin; Ali, Azim K; Lynch, Vincent M; Lindahl, Paul A; Rose, Michael J

    2017-05-15

    The syntheses, interconversions, and spectroscopic properties of a set of iron carbonyl clusters containing an interstitial carbide are reported. This includes the low temperature X-ray structures of the six-iron clusters (Y) 2 [Fe 6 (μ 6 -C)(μ 2 -CO) 4 (CO) 12 ] (1a-c; where Y = NMe 4 , NEt 4 , PPh 4 ); the five-iron cluster [Fe 5 (μ 5 -C)(CO) 15 ] (3); and the novel formulation of the five-iron cluster (NMe 4 ) 2 [Fe 5 (μ 5 -C)(μ 2 -CO)(CO) 13 ] (4). Also included in this set is the novel charge-neutral cluster, [Fe 6 (μ 6 -C)(CO) 18 ] (2), for which we were unable to obtain a crystallographic structure. As synthetic proof for the identity of 2, we performed a closed loop of interconversions within a family of crystallographically defined species (1, 3, and 4): [Fe 6 ] 2- → [Fe 6 ] 0 → [Fe 5 ] 0 → [Fe 5 ] 2- → [Fe 6 ] 2- . The structural, spectroscopic, and electronic properties of this "missing link" cluster 2 were investigated by IR, Raman, XPS, and Mössbauer spectroscopies-as well as by DFT calculations. A single ν CO feature (1965 cm -1 ) in the IR spectrum of 2, as well as a prominent Raman feature (ν symm = 1550 cm -1 ), are consistent with the presence of terminal carbonyls and a {(μ 6 -C)Fe 6 } arrangement of iron centers around the central carbide. The XPS of 2 exhibits a higher energy Fe 2p 3/2 feature (707.4 eV) as compared to that of 1 (705.5 eV), consistent with the two-electron oxidation induced by treatment of 1 with two equivalents of [Fc](PF 6 ) under CO atmosphere (for the two added CO ligands). DFT calculations indicate two axial and four equatorial Fe sites in 1, all of which have the same or similar oxidation states, for example, two Fe(0) and four Fe(+0.5). These assignments are supported by Mössbauer spectra for 1, which exhibit two closely spaced quadrupole doublets with δ = 0.076 and 0.064 mm s -1 . The high-field Mössbauer spectrum of 2 (4.2 K) exhibits three prominent quadrupole doublets with δ = -0.18, -0.11, and

  12. Structure of mixed clusters formed in supersonic jets of gas mixtures Ar-N2

    International Nuclear Information System (INIS)

    Danil'chenko, A.G.; Kovalenko, S.I.; Samovarov, V.N.

    2007-01-01

    The electron diffraction study of substrate-free clusters formed from nanodrops in expanding supersonic jets of gas mixtures Ar-N 2 was carrier out. The average characteristic size of the clusters was varied from 20 to 200 A (angstrom), the cluster temperature being 40 K. The argon content in the gas mixture covered the whole concentration range. The experiments displayed the effect of argon enrichment of the mixed clusters Ar-N 2 . A method of determining the absolute component concentration in clusters was proposed. For the first time, the structures of clusters was established as a function of their size and component concentration. The obtained diagram of structural states is compared with literature data for bulk samples grown from the liquid phase. It is found, that with increase in cluster size occurs a FCC-HCP transformations while increase in argon concentration one can observe a HCP-HCP+FCC transformation, not revealed in bulk solutions. The mutual transformations of such structures in clusters occur without any change of interatomic distance

  13. Stability and structure of rare-gas ionic clusters using density functional methods: A study of helium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Gianturco, F.A.; De Lara-Castells, M.P. [Univ. of Rome (Italy)

    1996-10-05

    Several modelings of exchange and correlation forces which can be carried out using density functional theory (DFT) methods have been analyzed to study their efficiency and reliability when evaluating possible competing structures of helium ionic clusters of increasing size. This study examines He{sub n}{sup +} systems with n from 1 to 7 and compares the present calculations with earlier evaluations that used more conventional, and more computationally intensive, methods with configuration interaction (CI) approaches. The present results indicate that it is indeed possible to strike a fruitful balance between reduction of computational times and quality of the ensuing structural information. 62 refs., 1 fig., 8 tabs.

  14. Cluster approach to the structure of 240Pu

    Science.gov (United States)

    Shneidman, T. M.; Adamian, G. G.; Antonenko, N. V.; Jolos, R. V.; Zhou, Shan-Gui

    2015-09-01

    The cluster approach, which allows us to take into account both shape deformation parameters and cluster degrees of freedom, is developed to describe alternating-parity rotational bands. The important ingredient of the model is the dinuclear system concept in which the wave function of the nucleus is treated as a superposition of a mononucleus and two-cluster configurations. The model is applied to describe the multiple positive and negative parity rotational bands in 240Pu . The observed excitation spectrum and the angular momentum dependences of the parity splitting and of the electric E 1 and E 2 transition moments are explained. Special emphasis is made on the investigation of the recently measured positive parity 02+ rotational band of reflection-asymmetric nature. The results suggest that this band might be understood as being built on the lowest excited state in the mass asymmetry degree of freedom. The B (E 1 )/B (E 2 ) branching ratios between the reduced transition probabilities of decay from the states of the 02+ band to the first negative parity band and to the groundstate band, respectively, are calculated and compared with experimental data.

  15. Enhanced magnetostriction derived from magnetic single domain structures in cluster-assembled SmCo films

    Science.gov (United States)

    Bai, Yulong; Yang, Bo; Guo, Fei; Lu, Qingshan; Zhao, Shifeng

    2017-11-01

    Cluster-assembled SmCo alloy films were prepared by low energy cluster beam deposition. The structure, magnetic domain, magnetization, and magnetostriction of the films were characterized. It is shown that the as-prepared films are assembled in compact and uniformly distributed spherical cluster nanoparticles, most of which, after vacuum in situ annealing at 700 K, aggregated to form cluster islands. These cluster islands result in transformations from superparamagnetic states to magnetic single domain (MSD) states in the films. Such MSD structures contribute to the enhanced magnetostrictive behaviors with a saturation magnetostrictive coefficient of 160 × 10-6 in comparison to 105 × 10-6 for the as-prepared films. This work demonstrates candidate materials that could be applied in nano-electro-mechanical systems, low power information storage, and weak magnetic detecting devices.

  16. Microscopic structural study of collagen aging in isolated fibrils using polarized second harmonic generation

    Science.gov (United States)

    Aït-Belkacem, Dora; Guilbert, Marie; Roche, Muriel; Duboisset, Julien; Ferrand, Patrick; Sockalingum, Ganesh; Jeannesson, Pierre; Brasselet, Sophie

    2012-08-01

    Polarization resolved second harmonic generation (PSHG) is developed to study, at the microscopic scale, the impact of aging on the structure of type I collagen fibrils in two-dimensional coatings. A ribose-glycated collagen is also used to mimic tissue glycation usually described as an indicator of aging. PSHG images are analyzed using a generic approach of the molecular disorder information in collagen fibrils, revealing significant changes upon aging, with a direct correlation between molecular disorder and fibril diameters.

  17. Kendall’s tau and agglomerative clustering for structure determination of hierarchical Archimedean copulas

    Directory of Open Access Journals (Sweden)

    Górecki J.

    2017-01-01

    Full Text Available Several successful approaches to structure determination of hierarchical Archimedean copulas (HACs proposed in the literature rely on agglomerative clustering and Kendall’s correlation coefficient. However, there has not been presented any theoretical proof justifying such approaches. This work fills this gap and introduces a theorem showing that, given the matrix of the pairwise Kendall correlation coefficients corresponding to a HAC, its structure can be recovered by an agglomerative clustering technique.

  18. Managing the solvent water polarization to obtain improved NMR spectra of large molecular structures

    International Nuclear Information System (INIS)

    Hiller, Sebastian; Wider, Gerhard; Etezady-Esfarjani, Touraj; Horst, Reto; Wuethrich, Kurt

    2005-01-01

    In large molecular structures, the magnetization of all hydrogen atoms in the solute is strongly coupled to the water magnetization through chemical exchange between solvent water and labile protons of macromolecular components, and through dipole-dipole interactions and the associated 'spin diffusion' due to slow molecular tumbling. In NMR experiments with such systems, the extent of the water polarization is thus of utmost importance. This paper presents a formalism that describes the propagation of the water polarization during the course of different NMR experiments, and then compares the results of model calculations for optimized water polarization with experimental data. It thus demonstrates that NMR spectra of large molecular structures can be improved with the use of paramagnetic spin relaxation agents which selectively enhance the relaxation of water protons, so that a substantial gain in signal-to-noise can be achieved. The presently proposed use of a relaxation agent can also replace the water flip-back pulses when working with structures larger than about 30 kDa. This may be a valid alternative in situations where flip-back pulses are difficult to introduce into the overall experimental scheme, or where they would interfere with other requirements of the NMR experiment

  19. Electric polarization switching in an atomically thin binary rock salt structure

    Science.gov (United States)

    Martinez-Castro, Jose; Piantek, Marten; Schubert, Sonja; Persson, Mats; Serrate, David; Hirjibehedin, Cyrus F.

    2018-01-01

    Inducing and controlling electric dipoles is hindered in the ultrathin limit by the finite screening length of surface charges at metal-insulator junctions1-3, although this effect can be circumvented by specially designed interfaces4. Heterostructures of insulating materials hold great promise, as confirmed by perovskite oxide superlattices with compositional substitution to artificially break the structural inversion symmetry5-8. Bringing this concept to the ultrathin limit would substantially broaden the range of materials and functionalities that could be exploited in novel nanoscale device designs. Here, we report that non-zero electric polarization can be induced and reversed in a hysteretic manner in bilayers made of ultrathin insulators whose electric polarization cannot be switched individually. In particular, we explore the interface between ionic rock salt alkali halides such as NaCl or KBr and polar insulating Cu2N terminating bulk copper. The strong compositional asymmetry between the polar Cu2N and the vacuum gap breaks inversion symmetry in the alkali halide layer, inducing out-of-plane dipoles that are stabilized in one orientation (self-poling). The dipole orientation can be reversed by a critical electric field, producing sharp switching of the tunnel current passing through the junction.

  20. NEAR-INFRARED IMAGING POLARIMETRY OF GGD 27: CIRCULAR POLARIZATION AND MAGNETIC FIELD STRUCTURES

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Jungmi; Tamura, Motohide [Department of Astronomy, Graduate School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan); Hough, James H. [University of Hertfordshire, Hatfield, Herts AL10 9AB (United Kingdom); Nagata, Tetsuya [Kyoto University, Sakyo-ku, Kyoto 606-8502 (Japan); Kusakabe, Nobuhiko [National Astronomical Observatory of Japan, 2-21-1 Osawa, Mitaka, Tokyo 181-8588 (Japan); Saito, Hiro, E-mail: jungmi.kwon@astron.s.u-tokyo.ac.jp [Department of Astronomy and Earth Sciences, Tokyo Gakugei University, Koganei, Tokyo 184-8501 (Japan)

    2016-06-20

    Near-infrared imaging polarimetry in the J , H , and K{sub s} bands was carried out for GGD 27 in the dark cloud Lynds 291. Details of an infrared reflection nebula associated with the optical nebulosity GGD 27 and the infrared nebula GGD 27 IRS are presented. Aperture photometry of 1263 point-like sources, detected in all three bands, was used to classify them based on a color–color diagram, and the linear polarization of several hundred sources was determined, with the latter used to map the magnetic field structure around GGD 27. This field, around GGD 27 IRS, appears to be associated with the extended CO outflow of IRAS 18162–2048; however, there are partly distorted or bent components in the field. The Chandrasekhar–Fermi method gives an estimate of the magnetic field strength as ∼90 μ G. A region associated with GGD 27 IRS is discovered to have a circular polarization in the range of ∼2%–11% in the K{sub s} band. The circular polarization has an asymmetric positive/negative pattern and extends out to ∼ 120″ or 1.0 pc. The circular and linear polarization patterns are explained as resulting from a combination of dense inner and fainter outer lobes, suggesting episodic outflow.

  1. Size-selective extended X-ray absorption fine structure spectroscopy of free selenium clusters

    International Nuclear Information System (INIS)

    Nagaya, K.; Yao, M.; Hayakawa, T.; Ohmasa, Y.; Kajihara, Y.; Ishii, M.; Katayama, Y.

    2002-01-01

    In a recent paper [M. Yao et al., J. Synchrotron Radiat. 8, 542 (2001)], we proposed a new method for the size-selective EXAFS (extended x-ray absorption fine structure) of neutral-free clusters, in which not only the x-ray absorption process but also the deexcitation processes are utilized as the structural information. In order to verify this method experimentally, we have developed the synchronous measurements of EXAFS and photoelectron photoion coincidence and carried them out for a Se cluster beam by utilizing the third-generation intense x-ray source. The EXAFS spectra for Se small clusters have been obtained and compared critically with theoretical predictions

  2. Structural optimization of Ag-Pd clusters based on different potential parameterizations

    Science.gov (United States)

    Wu, Xia; Wu, Yiping; Kai, Xiaoming; Wu, Genhua; Chen, Youcun

    2011-11-01

    The putative stable structures of bimetallic Ag-Pd clusters are investigated. Gupta potential is applied to describe the interatomic interactions in Ag-Pd clusters. Experimental-fitted parameters and density-functional-theory (DFT)-fitted parameters are used to determine the lowest energy structures. Global optimization of Ag mPd n ( m + n = 15) and Ag 3mPd 38-3m ( m = 1-12) clusters is performed using adaptive immune optimization algorithm (AIOA). The growth rules of Ag-Pd clusters for both sets of parameterizations are studied, and the differences of structures and excess energies are compared. With the order parameters adopted to show the atomic distribution in the clusters, it is shown that for both parameterized clusters silver atoms have strong tendencies towards segregating at the surface of the structures. However, for both potentials, the atomic distribution of Ag and Pd atoms in Ag-Pd clusters is different because of the geometrical and symmetrical difference.

  3. Structural elucidation of olive pomace fed sea bass (Dicentrarchus labrax) polar lipids with cardioprotective activities.

    Science.gov (United States)

    Nasopoulou, Constantina; Smith, Terry; Detopoulou, Maria; Tsikrika, Constantina; Papaharisis, Leonidas; Barkas, Dimitris; Zabetakis, Ioannis

    2014-02-15

    The purpose of this study was to structurally characterise the polar lipids of sea bass (Dicentrarchus labrax), fed with an experimental diet containing olive pomace (OP), that exhibit cardioprotective activities. OP has been added to conventional fish oil (FO) feed at 4% and this was the OP diet, having been supplemented as finishing diet to fish. Sea bass was aquacultured using either FO or OP diet. At the end of the dietary experiment, lipids in both samples of fish muscle were quantified and HPLC fractionated. The in vitro cardioprotective properties of the polar lipid fractions, using washed rabbit's platelets, have been assessed and the two most biologically active fractions were further analysed by mass spectrometry. The gas-chromatrograpy-mass spectrometric data shows that these two fractions contain low levels of myristic (14:0), oleic (18:1 cis ω-9) and linoleic acids (18:2 ω-6), but high levels of palmitic (16:0) and stearic acids (18:0) as well as eicosadienoic acid (20:2 ω-6). The first fraction (MS1) also contained significant levels of arachidonic acid (20:4 ω-6) and the omega-3 fatty acids: eicosapentaenoic acid (22:5) and docosahexaenoic acid (22:6). Electrospray-mass spectrometry elucidated that the lipid composition of the two fractions contained various diacyl-glycerophospholipids species, where the majority of them have either 18:0 or 18:1 fatty acids in the sn-1 position and either 22:6 or 20:2 fatty acids in the sn-2 position for MS1 and MS2, respectively. Our research focuses on the structure/function relationship of fish muscle polar lipids and cardiovascular diseases and structural data are given for polar lipid HPLC fractions with strong cardioprotective properties. Copyright © 2013 Elsevier Ltd. All rights reserved.

  4. Rationalizing the role of structural motif and underlying electronic structure in the finite temperature behavior of atomic clusters

    International Nuclear Information System (INIS)

    Susan, Anju; Joshi, Kavita

    2014-01-01

    Melting in finite size systems is an interesting but complex phenomenon. Many factors affect melting and owing to their interdependencies it is a challenging task to rationalize their roles in the phase transition. In this work, we demonstrate how structural motif of the ground state influences melting transition in small clusters. Here, we report a case with clusters of aluminum and gallium having same number of atoms, valence electrons, and similar structural motif of the ground state but drastically different melting temperatures. We have employed Born-Oppenheimer molecular dynamics to simulate the solid-like to liquid-like transition in these clusters. Our simulations have reproduced the experimental trends fairly well. Further, the detailed analysis of isomers has brought out the role of the ground state structure and underlying electronic structure in the finite temperature behavior of these clusters. For both clusters, isomers accessible before cluster melts have striking similarities and does have strong influence of the structural motif of the ground state. Further, the shape of the heat capacity curve is similar in both the cases but the transition is more spread over for Al 36 which is consistent with the observed isomerization pattern. Our simulations also suggest a way to characterize transition region on the basis of accessibility of the ground state at a specific temperature

  5. Cluster structure in the correlation coefficient matrix can be characterized by abnormal eigenvalues

    Science.gov (United States)

    Nie, Chun-Xiao

    2018-02-01

    In a large number of previous studies, the researchers found that some of the eigenvalues of the financial correlation matrix were greater than the predicted values of the random matrix theory (RMT). Here, we call these eigenvalues as abnormal eigenvalues. In order to reveal the hidden meaning of these abnormal eigenvalues, we study the toy model with cluster structure and find that these eigenvalues are related to the cluster structure of the correlation coefficient matrix. In this paper, model-based experiments show that in most cases, the number of abnormal eigenvalues of the correlation matrix is equal to the number of clusters. In addition, empirical studies show that the sum of the abnormal eigenvalues is related to the clarity of the cluster structure and is negatively correlated with the correlation dimension.

  6. Large scale structural optimization of trimetallic Cu-Au-Pt clusters up to 147 atoms

    Science.gov (United States)

    Wu, Genhua; Sun, Yan; Wu, Xia; Chen, Run; Wang, Yan

    2017-10-01

    The stable structures of Cu-Au-Pt clusters up to 147 atoms are optimized by using an improved adaptive immune optimization algorithm (AIOA-IC method), in which several motifs, such as decahedron, icosahedron, face centered cubic, sixfold pancake, and Leary tetrahedron, are randomly selected as the inner cores of the starting structures. The structures of Cu8AunPt30-n (n = 1-29), Cu8AunPt47-n (n = 1-46), and partial 75-, 79-, 100-, and 147-atom clusters are analyzed. Cu12Au93Pt42 cluster has onion-like Mackay icosahedral motif. The segregation phenomena of Cu, Au and Pt in clusters are explained by the atomic radius, surface energy, and cohesive energy.

  7. Infrared Spectroscopy and Structure of (NO)(n) Clusters.

    Science.gov (United States)

    Hoshina, Hiromichi; Slipchenko, Mikhail; Prozument, Kirill; Verma, Deepak; Schmidt, Michael W; Ivanic, Joseph; Vilesov, Andrey F

    2016-02-04

    Nitrogen oxide clusters (NO)n have been studied in He droplets via infrared depletion spectroscopy and by quantum chemical calculations. The ν1 and ν5 bands of cis-ON-NO dimer have been observed at 1868.2 and 1786.5 cm(-1), respectively. Furthermore, spectral bands of the trimer and tetramer have been located in the vicinity of the corresponding dimer bands in accord with computed frequencies that place NO-stretch bands of dimer, trimer, and tetramer within a few wavenumbers of each other. In addition, a new line at 1878.1 cm(-1) close to the band origin of single molecules was assigned to van der Waals bound dimers of (NO)2, which are stabilized due to the rapid cooling in He droplets. Spectra of larger clusters (n > 5), have broad unresolved features in the vicinity of the dimer bands. Experiments and calculations indicate that trimers consist of a dimer and a loosely bound third molecule, whereas the tetramer consists of two weakly bound dimers.

  8. Quadrupole and octupole collectivity and cluster structures in neon isotopes

    Science.gov (United States)

    Marević, P.; Ebran, J.-P.; Khan, E.; Nikšić, T.; Vretenar, D.

    2018-02-01

    The lowest positive- and negative-parity bands of 20Ne and neutron-rich even-even Ne isotopes are investigated using a theoretical framework based on energy density functionals. Starting from a self-consistent relativistic Hartree-Bogoliubov calculation of axially symmetric and reflection-asymmetric deformation energy surfaces, the collective symmetry-conserving states are built using projection techniques and the generator coordinate method. Overall a good agreement with the experimental excitation energies and transition rates is obtained. In particular, the model provides an accurate description of the excitation spectra and transition probabilities in 20Ne. The contribution of cluster configurations to the low-energy states is discussed, as well as the transitional character of the ground state. The analysis is extended to 22Ne and the shape-coexisting isotope 24Ne, and to the drip-line nuclei 32Ne and 34Ne. The role of valence neutrons in the formation of molecular-type bonds between clusters is discussed.

  9. Effects of clustering structure on volumetric properties of amino acids in (DMSO + water) mixtures

    International Nuclear Information System (INIS)

    Huang Aimin; Liu Chunli; Ma Lin; Tong Zhangfa; Lin Ruisen

    2012-01-01

    Graphical abstract: Together with static light scattering measurement, volumetric properties of glycine, L-alanine and L-serine were determined and utilized to reveal the microscopic solvent structure of (DMSO + water) mixtures and its influence on the interaction between DMSO and amino acids from a clustering point of view. The results demonstrated that the interaction between amino acids and DMSO was greatly related to the clustering structure of the mixed solvent and that amino acids interacted with already established solvent clusters. Hydrophobic aggregating of DMSO lead to a decrease in the hydrophobic effect of DMSO and the hydrophobic–hydrophilic and hydrophobic–hydrophobic interaction with amino acids, which was reflected by the solvation of proteins. Highlights: ► Determine volumetric properties of three amino acids in aqueous DMSO in details. ► Static light scattering measurement for clustering structure of aqueous DMSO. ► Volumetric behaviour of amino acids depends on clustering structure of aqueous DMSO. ► Clustering structure of aqueous DMSO influences solvation of protein and cellulose. - Abstract: For a better understanding on the functions of DMSO in biological systems at a relatively lower concentration, apparent molar volumes of three typical amino acids, glycine, L-alanine and L-serine in (DMSO + water) mixtures were determined and the transfer volumes from water to the mixtures were evaluated. Together with static light scattering measurement, the results were utilised to reveal the microscopic solvent structure of (DMSO + water) mixtures and its influence on the interaction between DMSO and amino acids from a clustering point of view. The results demonstrate that the interaction between amino acids and DMSO is greatly related to the clustering structure of the mixed solvent and that amino acids interacted with already established solvent clusters. The linear dependence of transfer volume of amino acids on DMSO concentration up to 2

  10. Polarizing properties and structural characteristics of the cuticle of the scarab Beetle Chrysina gloriosa

    International Nuclear Information System (INIS)

    Fernández del Río, Lía; Arwin, Hans; Järrendahl, Kenneth

    2014-01-01

    The scarab beetle Chrysina gloriosa is green with gold-colored stripes along its elytras. The properties of light reflected on these areas are investigated using Mueller-matrix spectroscopic ellipsometry. Both areas reflect light with high degree of left-handed polarization but this effect occurs for specular reflection for the gold-colored areas and for off-specular angles for the green areas. The colors and polarization phenomena originate from reflection of light in the cuticle and a structural analysis is presented to facilitate understanding of the different behaviors of these two areas. Scanning electron microscopy (SEM) images of the cross section of beetle cuticles show a multilayered structure. On the gold-colored areas the layers are parallel to the surface whereas on the green-colored areas they form cusp-like structures. Optical microscopy images show a rather flat surface in the gold-colored areas compared to the green-colored areas which display a net of polygonal cells with star-shaped cavities in the center. Each of the polygons corresponds to one of the cusps observed in the SEM images. Atomic force microscopy images of the star-shaped cavities are also provided. The roughness of the surface and the cusp-like structure of the green-colored areas are considered to cause scattering on this area. - Highlights: • Chrysina gloriosa reflects light with high degree of left-handed polarization. • Gold-colored areas are good specular reflectors whereas green-colored areas scatter light. • The cusp-like structure in the green areas is responsible for the scattering

  11. Reflection performance research of grating with polarization independence based on a sandwiched structure

    Science.gov (United States)

    Pei, Hao; Wang, Bo; Zhu, Wenhua; Yin, Sufang; Chen, Li; Lei, Liang; Zhou, Jinyun

    2018-02-01

    The novel reflective grating was studied under Littrow incidence as one sort of high-efficiency optical element. A covering layer and a dielectric layer are employed in this structure to achieve higher efficiency and wider bandwidth. For the given wavelength of 1550 nm, by using two-beam-interference theory of modal method, duty cycle and period of grating can be calculated, where the physical essence of high efficiency in the first-order is well explained by the modal method. The other grating parameters are optimized by using rigorous coupled-wave analysis. The optimized grating has an appropriate aspect ratio and shows that diffraction efficiencies of TE and TM polarizations in the first-order are greater than 97%. Compared with the reported surface-relief high-efficiency grating, the diffraction efficiencies of the proposed grating for TE and TM polarizations can be greatly improved.

  12. Structure and polarization near the Li+ ion in ethylene and propylene carbonates

    Science.gov (United States)

    Pollard, Travis P.; Beck, Thomas L.

    2017-10-01

    Research on fundamental interactions in Li-ion batteries is accelerating due to the importance of developing batteries with enhanced energy and power densities while maintaining safety. Improving electrode materials and controlling the formation of the solid electrolyte interphase during the first battery charge have been the main focus areas for research. Ion-solvent interactions in the electrolyte are also of great importance in tuning solvation and transport properties, however. Here we present ab initio density functional theory simulations of a Li+ ion in ethylene and propylene carbonates. The aim is to obtain a detailed analysis of local solvation structure and solvent polarization near the ion and in the bulk. The results indicate the significance of molecular polarization for developing accurate solvation models. The simulations illustrate the substantial differences between ion solvation in water and in organic materials.

  13. Polarization insensitive metamaterial absorber based on E-shaped all-dielectric structure

    Directory of Open Access Journals (Sweden)

    Liyang Li

    2015-03-01

    Full Text Available In this paper, we designed a metamaterial absorber performed in microwave frequency band. This absorber is composed of E-shaped dielectrics which are arranged along different directions. The E-shaped all-dielectric structure is made of microwave ceramics with high permittivity and low loss. Within about 1 GHz frequency band, more than 86% absorption efficiency was observed for this metamaterial absorber. This absorber is polarization insensitive and is stable for incident angles. It is figured out that the polarization insensitive absorption is caused by the nearly located varied resonant modes which are excited by the E-shaped all-dielectric resonators with the same size but in the different direction. The E-shaped dielectric absorber contains intensive resonant points. Our research work paves a way for designing all-dielectric absorber.

  14. Structure investigation of metal ions clustering in dehydrated gel using x-ray anomalous dispersion effect

    CERN Document Server

    Soejima, Y; Sugiyama, M; Annaka, M; Nakamura, A; Hiramatsu, N; Hara, K

    2003-01-01

    The structure of copper ion clusters in dehydrated N-isopropylacrylamide/sodium acrylate (NIPA/SA) gel has been studied by means of small angle X-ray scattering (SAXS) method. In order to distinguish the intensity scattered by Cu ions, the X-ray anomalous dispersion effect around the Cu K absorption edge has been coupled with SAXS. It is found that the dispersion effect dependent on the incident X-ray energy is remarkable only at the momentum transfer q = 0.031 A sup - sup 1 , where a SAXS peak is observed. The results indicate that copper ions form clusters in the dehydrated gel, and that the mean size of clusters is the same as that of SA clusters produced by microphase separation. It is therefore naturally presumed that copper ions are adsorbed into the SA molecules. On the basis of the presumption, a mechanism is proposed for microphase-separation and clustering of Cu ions.

  15. Reverse polarity magnetized melt rocks from the Chicxulub impact structure, Yucatan Peninsula, Mexico

    Science.gov (United States)

    Urrutia-Fucugauchi, Jaime; Marin, Luis E.; Sharpton, Virgil L.; Quezada, Juan Manuel

    1993-03-01

    Further paleomagnetic data for core samples of melt rock recovered in the Petroleos Mexicanos (PEMEX) exploratory wells within the Chicxulub structure, northern Yucatan peninsula, Mexico are reported. A previous report by Sharpton showed that the rocks studied contain high iridium levels and shocked breccia clasts, and an Ar-40/Ar-39 age of 65.2 plus or minus 0.4 Ma. The geomagnetic polarity determined for two samples is reverse (R) and was correlated with chron 29R that includes the K/T boundary. Our present analysis is based on two samples from each of three clasts of the melt rock from PEMEX well Y6-N17 (1295 to 1299 m b.s.l.). This study concentrates on the vectorial nature and stability of the remanence (NRM), the magnetic mineralogy and remanence carriers (i.e., the reliability and origin of the record), and on the implications (correlation with expected paleolatitude and polarity). The relative orientation of the drill core samples with respect to the horizontal is known. Samples were stable under alternating field (AF) and thermal treatments, and after removal of a small component they exhibited single-vectorial behavior. The characteristic remanence inclinations show small dispersion and a mean value (-43 deg) in close agreement with the expected inclination and paleolatitude (derived from the North American apparent polar wander path). Isothermal remenence (IRM) acquisition experiments, Lowrie-Fuller tests, coercivity and unblocking temperature spectra of NRM and saturation IRM, susceptibility and Q-coefficient analyses, and the single-component nature indicate a dominant mineralogy of iron-rich titanomagnetites with single or pseduo-single domain states. The stable characteristic magnetization may be interpreted as a result of shock heating of the rock at the time of formation of the inpact structure and its polarity, age, and paleolatitude are consistent with a time about the K/T boundary.

  16. Ab initio random structure search for 13-atom clusters of fcc elements

    International Nuclear Information System (INIS)

    Chou, J P; Hsing, C R; Wei, C M; Cheng, C; Chang, C M

    2013-01-01

    The 13-atom metal clusters of fcc elements (Al, Rh, Ir, Ni, Pd, Pt, Cu, Ag, Au) were studied by density functional theory calculations. The global minima were searched for by the ab initio random structure searching method. In addition to some new lowest-energy structures for Pd 13 and Au 13 , we found that the effective coordination numbers of the lowest-energy clusters would increase with the ratio of the dimer-to-bulk bond length. This correlation, together with the electronic structures of the lowest-energy clusters, divides the 13-atom clusters of these fcc elements into two groups (except for Au 13 , which prefers a two-dimensional structure due to the relativistic effect). Compact-like clusters that are composed exclusively of triangular motifs are preferred for elements without d-electrons (Al) or with (nearly) filled d-band electrons (Ni, Pd, Cu, Ag). Non-compact clusters composed mainly of square motifs connected by some triangular motifs (Rh, Ir, Pt) are favored for elements with unfilled d-band electrons. (paper)

  17. Probing the structural and electronic properties of small vanadium monoxide clusters.

    Science.gov (United States)

    Wang, Huai-Qian; Li, Hui-Fang; Kuang, Xiao-Yu

    2012-04-21

    The structural evolution and bonding of a series of early transition-metal oxide clusters, V(n)O(q) (n = 3-9, q = 0,-1), have been investigated with the aid of previous photoelectron spectroscopy (PES) and theoretical calculations. For each vanadium monoxide cluster, many low-lying isomers are generated using the Saunders "Kick" global minimum stochastic search method. Theoretical electron detachment energies (both vertical and adiabatic) were compared with the experimental measurements to verify the ground states of the vanadium monoxide clusters obtained from the DFT calculations. The results demonstrate that the combination of photoelectron spectroscopy experiments and DFT calculation is not only powerful for obtaining the electronic and atomic structures of size-selected clusters, but also valuable in resolving structurally and energetically close isomers. The second difference energies and adsorption energies as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. The adsorption energies of one O atom on the anionic (6.64 → 8.16 eV) and neutral (6.41 → 8.13 eV) host vanadium clusters are shown to be surprisingly high, suggesting strong capabilities to activate O by structural defects in vanadium oxides. This journal is © the Owner Societies 2012

  18. A methodology for clustering XML documents by structure

    NARCIS (Netherlands)

    Dalamagas, Theodore; Cheng, Tao; Winkel, Klaas-Jan; Sellis, Timos

    2006-01-01

    The processing and management of XML data are popular research issues. However, operations based on the structure of XML data have not received strong attention. These operations involve, among others, the grouping of structurally similar XML documents. Such grouping results from the application of

  19. Structure of molybdenum and tungsten sulfide M(x)S(y)+ clusters: experiment and DFT calculations.

    Science.gov (United States)

    Patterson, Melissa J; Lightstone, James M; White, Michael G

    2008-11-27

    A combination of experiment and density functional theory was used to investigate the energetics of CO adsorption onto several small M(x)S(y)(+) (M = Mo, W; x/y = 2/6, 3/7, 5/7, 6/8) clusters as a probe of their atomic and electronic structure. Experimentally, tandem mass spectrometry was used to measure the relative yields of M(x)S(y)(+)(CO)(n) cluster adducts formed by collisions between a beam of mass-selected M(x)S(y)(+) cluster ions and CO molecules in a high-pressure collision cell (hexapole ion guide). The most probable M(x)S(y)(+)(CO)(n) adducts observed are those with n cluster, for which the n = 6 adduct is found to have nearly the same intensity as the n = x = 5 adduct. Density functional calculations were used to search for the lowest energy structures of the bare M(x)S(y)(+) clusters and to obtain their relative stability for sequential CO binding. The calculated trends in CO binding energies were then compared to the experimental adduct distributions for assigning the ground-state structures. In this way, it was possible to distinguish between two nearly isoenergetic ground-state isomers for the M(2)S(6)(+) and M(3)S(7)(+) clusters, as only one isomer gave a calculated CO stabilization energy trend that was consistent with the experimental data. Similar comparisons of predicted and observed CO adsorption trends also provide evidence for assigning the ground-state structures of the M(5)S(7)(+) and M(6)S(8)(+) clusters. The latter contain metallic cores with most of the sulfur atoms bonded along the edges or in the faces of the metal core structure. The n = 6 and 7 adducts of M(5)S(7)(+) are predicted to be more stable than the n = x = 5 adduct, but only the n = 6 adduct is observed experimentally. The DFT calculations show that the n = 7 adduct undergoes internal bond breaking whereas the n = 6 framework is stable, albeit highly distorted. For the M(6)S(8)(+) cluster, the calculations predict that the two lowest energy isomers can bind more than six CO

  20. Analysis of the structure and dynamics of the stellar tails of open star clusters

    Science.gov (United States)

    Chumak, Ya. O.; Rastorguev, A. S.

    2006-03-01

    We have analyzed the formation, structure, and dynamical evolution of the population of stars that escaped from open clusters by numerical simulations using S. Aarseth’s modified NBODY6 code. In the Galactic tidal field, the population of stars that escaped from a cluster is shown to be elongated along the orbit of the cluster symmetrically about its core in the form of stellar tails of increasing sizes. We analyze the parameters of stellar tails as a function of such initial simulation conditions as the number of stars, the cluster density, the eccentricity of the Galactic cluster orbit in the plane of the Galactic disk, and the z velocity component. As a result, we constructed a grid of model stellar tails of open clusters. The grid includes such time-dependent parameters of the stellar tails as the length, the cross section, the number of stars, the velocity distribution, etc. Our simulations allow us to clarify the origin of moving clusters and stellar streams and to assess the role of star clusters in forming the stellar velocity field in the solar neighborhood.

  1. Semiparametric Bayesian analysis of accelerated failure time models with cluster structures.

    Science.gov (United States)

    Li, Zhaonan; Xu, Xinyi; Shen, Junshan

    2017-11-10

    In this paper, we develop a Bayesian semiparametric accelerated failure time model for survival data with cluster structures. Our model allows distributional heterogeneity across clusters and accommodates their relationships through a density ratio approach. Moreover, a nonparametric mixture of Dirichlet processes prior is placed on the baseline distribution to yield full distributional flexibility. We illustrate through simulations that our model can greatly improve estimation accuracy by effectively pooling information from multiple clusters, while taking into account the heterogeneity in their random error distributions. We also demonstrate the implementation of our method using analysis of Mayo Clinic Trial in Primary Biliary Cirrhosis. Copyright © 2017 John Wiley & Sons, Ltd.

  2. Structure of polarization-resolved conoscopic patterns of planar oriented liquid crystal cells

    Science.gov (United States)

    Kiselev, A. D.; Vovk, R. G.

    2010-05-01

    The geometry of distributions of the polarization of light in conoscopic patterns of planar oriented nematic and cholesteric liquid crystal (LC) cells is described in terms of the polarization singularities including C-points (points of circular polarization) and L lines (lines of linear polarization). Conditions for the formation of polarization singularities ( C-points) in an ensemble of conoscopic patterns parametrized by the polarization azimuth and ellipticity of the incident light wave have been studied. A characteristic feature of these conditions is selectivity with respect to the polarization parameters of the incident light wave. The polarization azimuth and ellipticity are determining parameters for nematic and cholesteric LC cells, respectively.

  3. Structuring heterogeneous biological information using fuzzy clustering of k-partite graphs

    Directory of Open Access Journals (Sweden)

    Theis Fabian J

    2010-10-01

    Full Text Available Abstract Background Extensive and automated data integration in bioinformatics facilitates the construction of large, complex biological networks. However, the challenge lies in the interpretation of these networks. While most research focuses on the unipartite or bipartite case, we address the more general but common situation of k-partite graphs. These graphs contain k different node types and links are only allowed between nodes of different types. In order to reveal their structural organization and describe the contained information in a more coarse-grained fashion, we ask how to detect clusters within each node type. Results Since entities in biological networks regularly have more than one function and hence participate in more than one cluster, we developed a k-partite graph partitioning algorithm that allows for overlapping (fuzzy clusters. It determines for each node a degree of membership to each cluster. Moreover, the algorithm estimates a weighted k-partite graph that connects the extracted clusters. Our method is fast and efficient, mimicking the multiplicative update rules commonly employed in algorithms for non-negative matrix factorization. It facilitates the decomposition of networks on a chosen scale and therefore allows for analysis and interpretation of structures on various resolution levels. Applying our algorithm to a tripartite disease-gene-protein complex network, we were able to structure this graph on a large scale into clusters that are functionally correlated and biologically meaningful. Locally, smaller clusters enabled reclassification or annotation of the clusters' elements. We exemplified this for the transcription factor MECP2. Conclusions In order to cope with the overwhelming amount of information available from biomedical literature, we need to tackle the challenge of finding structures in large networks with nodes of multiple types. To this end, we presented a novel fuzzy k-partite graph partitioning

  4. New Constraints on Spatial Variations of the Fine Structure Constant from Clusters of Galaxies

    Directory of Open Access Journals (Sweden)

    Ivan De Martino

    2016-12-01

    Full Text Available We have constrained the spatial variation of the fine structure constant using multi-frequency measurements of the thermal Sunyaev-Zeldovich effect of 618 X-ray selected clusters. Although our results are not competitive with the ones from quasar absorption lines, we improved by a factor 10 and ∼2.5 previous results from Cosmic Microwave Background power spectrum and from galaxy clusters, respectively.

  5. Laser - Polarized HE-3 Target Used for a Precision Measurement of the Neutron Spin Structure

    Energy Technology Data Exchange (ETDEWEB)

    Romalis, M

    2003-11-05

    This thesis describes a precision measurement of the deep inelastic neutron spin structure function g{sub 1}{sup n}(x). The main motivation for the experiment is a test of the Bjorken sum rule. Because of smaller statistical errors and broader kinematic coverage than in previous experiments, we are able to study in detail the behavior of the spin structure function g{sub 1}{sup n}(x) for low values of the Bjorken scaling variable x. We find that it has a strongly divergent behavior, in contradiction to the naive predictions of the Regge theory. This calls into question the methods commonly used for extrapolation of g{sub 1}{sup n}(x) to x = 0. The difference between the proton and the neutron spin structure functions is less divergent at low x, so a test of the Bjorken sum rule is possible. We confirm the sum rule with an accuracy of 8%. The experiment was performed at SLAC using a 50 GeV polarized electron beam and a polarized {sup 3}He target. In this thesis the polarized target is described in detail. We used the technique of Rb optical pumping and Rb-He spin exchange to polarize the {sup 3}He. Because of a novel mechanical design our target had the smallest dilution ever achieved for a high density gas target. Since this is a precision measurement, particular efforts were made to reduce the systematic errors due to the uncertainty in the target parameters. Most important parameters were measured by more than one method. We implemented novel techniques for measuring the thickness of the glass windows of the target, the {sup 3}He density, and the polarization. In particular, one of the methods for measuring the gas density relied on the broadening of the Rb optical absorption lines by collisions with {sup 3}He atoms. The calibration of this technique resulted in the most precise measurements of the pressure broadening parameters for {sup 3}He as well as several other gases, which are described in an Appendix. The polarization of the {sup 3}He was also measured by

  6. PBX/extradenticle is required to re-establish axial structures and polarity during planarian regeneration.

    Science.gov (United States)

    Blassberg, Robert A; Felix, Daniel A; Tejada-Romero, Belen; Aboobaker, A Aziz

    2013-02-01

    Recent advances in a number of systems suggest many genes involved in orchestrating regeneration are redeployed from similar processes in development, with others being novel to the regeneration process in particular lineages. Of particular importance will be understanding the architecture of regenerative genetic regulatory networks and whether they are conserved across broad phylogenetic distances. Here, we describe the role of the conserved TALE class protein PBX/Extradenticle in planarians, a representative member of the Lophotrocozoa. PBX/Extradenticle proteins play central roles in both embryonic and post-embryonic developmental patterning in both vertebrates and insects, and we demonstrate a broad requirement during planarian regeneration. We observe that Smed-pbx has pleiotropic functions during regeneration, with a primary role in patterning the anterior-posterior (AP) axis and AP polarity. Smed-pbx is required for expression of polarity determinants notum and wnt1 and for correct patterning of the structures polarized along the AP axis, such as the brain, pharynx and gut. Overall, our data suggest that Smed-pbx functions as a central integrator of positional information to drive patterning of regeneration along the body axis.

  7. Parahydrogen-induced polarization of carboxylic acids: a pilot study of valproic acid and related structures.

    Science.gov (United States)

    Lego, Denise; Plaumann, Markus; Trantzschel, Thomas; Bargon, Joachim; Scheich, Henning; Buntkowsky, Gerd; Gutmann, Torsten; Sauer, Grit; Bernarding, Johannes; Bommerich, Ute

    2014-07-01

    Parahydrogen-induced polarization (PHIP) is a promising new tool for medical applications of MR, including MRI. The PHIP technique can be used to transfer high non-Boltzmann polarization, derived from parahydrogen, to isotopes with a low natural abundance or low gyromagnetic ratio (e.g. (13)C), thus improving the signal-to-noise ratio by several orders of magnitude. A few molecules acting as metabolic sensors have already been hyperpolarized with PHIP, but the direct hyperpolarization of drugs used to treat neurological disorders has not been accomplished until now. Here, we report on the first successful hyperpolarization of valproate (valproic acid, VPA), an important and commonly used antiepileptic drug. Hyperpolarization was confirmed by detecting the corresponding signal patterns in the (1)H NMR spectrum. To identify the optimal experimental conditions for the conversion of an appropriate VPA precursor, structurally related molecules with different side chains were analyzed in different solvents using various catalytic systems. The presented results include hyperpolarized (13)C NMR spectra and proton images of related systems, confirming their applicability for MR studies. PHIP-based polarization enhancement may provide a new MR technique to monitor the spatial distribution of valproate in brain tissue and to analyze metabolic pathways after valproate administration. Copyright © 2014 John Wiley & Sons, Ltd.

  8. Imaging of fast moving electron-density structures in the polar cap

    Directory of Open Access Journals (Sweden)

    C. N. Mitchell

    2007-06-01

    Full Text Available The imaging of fast-moving electron-density structures in the polar cap presents a unique set of challenges that are not encountered in other ionospheric imaging problems. GPS observations of total electron content in the polar cap are sparse compared to other regions in the Northern Hemisphere. Furthermore, the slow relative motion of the satellites across the sky complicates the problem since the velocity of the plasma can be large in comparison and traditional approaches could result in image blurring. This paper presents a Kalman-filter based method that incorporates a forward projection of the solution based on a model plasma drift velocity field. This is the first time that the plasma motion, rather than just integrations of electron density, has been used in an ionospheric imaging algorithm. The motion is derived from the Weimer model of the electric field. It is shown that this novel approach to the implementation of a Kalman filter provides a detailed view of the polar cap ionosphere under severe storm conditions. A case study is given for the October 2003 Halloween storm where verification is provided by incoherent scatter radars.

  9. Study of structure and spectroscopy of water-hydroxide ion clusters ...

    Indian Academy of Sciences (India)

    In this paper, we explore the use of stochastic optimizer, namely simulated annealing (SA) followed by density function theory (DFT)-based strategy for evaluating the structure and infrared spectroscopy of (H2O) OH− clusters where = 1-6. We have shown that the use of SA can generate both global and local structures of ...

  10. Electric dipole, polarizability and structure of cesium chloride clusters with one-excess electron

    International Nuclear Information System (INIS)

    Jraij, A.; Allouche, A.R.; Rabilloud, F.; Korek, M.; Aubert-Frecon, M.; Rayane, D.; Compagnon, I.; Antoine, R.; Broyer, M.; Dugourd, Ph.

    2006-01-01

    The measurement of the electric dipole of gas phase one-excess electron Cs n Cl n-1 clusters is reported together with a theoretical ab initio prediction of stable structures, dipole moments and electronic polarizabilities for these species in their ground state. Results are in agreement with NaCl cubic structures

  11. Structures and electron affinities of indole-(water)N clusters

    Science.gov (United States)

    Carles, S.; Desfrançois, C.; Schermann, J. P.; Smith, D. M. A.; Adamowicz, L.

    2000-02-01

    Rydberg electron transfer spectroscopy (RET) has been used to determine the dipole-bound electron affinity of the indole molecule, and the value of 3 meV was obtained. RET has also been employed to study [indole-(water)N]- cluster anions and the results have been interpreted with the help of ab initio calculations. It has been shown that for N=1 and 2 only dipole-bound anions are formed and that the electron attachment induces large amplitude motions in these systems. [Indole-(water)N]- anions with N=3 and 4 have not been observed. This finding for N=3 is consistent with a low theoretically predicted dipole moment of the neutral indole-(water)3 complex, which is insufficient for the formation of a stable dipole-bound anion. Above N=5, RET experiments showed formation of valence [indole-(water)N]- anions. From the observed size threshold for the formation of these anions, the negative value of the valence electron affinity of indole equal to -1.03±0.05 meV was deduced.

  12. Activity cliff clusters as a source of structure-activity relationship information.

    Science.gov (United States)

    Dimova, Dilyana; Stumpfe, Dagmar; Hu, Ye; Bajorath, Jürgen

    2015-05-01

    The activity cliff (AC) concept is widely applied in medicinal chemistry. ACs are formed by compounds with small structural changes having large differences in potency. Accordingly, ACs are a primary source of structure-activity relationship (SAR) information. Through large-scale compound data mining it has been shown that the vast majority of ACs are formed in a coordinated manner by groups of structurally analogous compounds with significant potency variations. In network representations coordinated ACs form clusters of varying size but frequently recurrent topology. Recently, computational methods have been introduced to systematically organize AC clusters and extract SAR information from them. AC clusters are widely distributed over compound activity classes and represent a rich source of SAR information. These clusters can be visualized in AC networks and isolated. However, it is challenging to extract SAR information from such clusters and make this information available to the practice of medicinal chemistry. Therefore, it is essential to go beyond subjective case-by-case analysis and design computational approaches to systematically access SAR information associated with AC clusters.

  13. The stabilities and electron structures of Al-Mg clusters with 18 and 20 valence electrons

    Science.gov (United States)

    Yang, Huihui; Chen, Hongshan

    2017-07-01

    The spherical jellium model predicts that metal clusters having 18 and 20 valence electrons correspond to the magic numbers and will show specific stabilities. We explore in detail the geometric structures, stabilities and electronic structures of Al-Mg clusters containing 18 and 20 valence electrons by using genetic algorithm combined with density functional theories. The stabilities of the clusters are governed by the electronic configurations and Mg/Al ratios. The clusters with lower Mg/Al ratios are more stable. The molecular orbitals accord with the shell structures predicted by the jellium model but the 2S level interweaves with the 1D levels and the 2S and 1D orbitals form a subgroup. The clusters having 20 valence electrons form closed 1S21P61D102S2 shells and show enhanced stability. The Al-Mg clusters with a valence electron count of 18 do not form closed shells because one 1D orbital is unoccupied. The ionization potential and electron affinity are closely related to the electronic configurations; their values are determined by the subgroups the HOMO or LUMO belong to. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80042-9

  14. Structural evolutions of supported Co clusters with different configurations on the Cu(010) substrate

    Science.gov (United States)

    Li, Guojian; Sui, Xudong; Wu, Chun; Wang, Qiang; Wang, Kai; He, Jicheng

    2015-12-01

    Structural evolutions of Co561 clusters supported on the Cu(010) substrate were studied by molecular dynamics simulation using an embedded atom method. Energy, snapshot, pair distribution function and epitaxial factor were used to analyze the effects of supported position, configuration and temperature on the structural evolutions. It is found that the energy of the cluster changes significantly with varying the supported position and the original configuration. The most stable supported position is (111) facet. As a function of configuration the stability decreases in the order: icosahedron > truncated octahedron > decahedron > cuboctahedron > sphere. Supported (111) facet changes to stack along the (100) of substrate. Epitaxial growth on the substrate occurs for all configurations. The epitaxial temperature and the amount of epitaxial atoms are related to the configuration. The epitaxial growth is adverse to the stability of the cluster, while the epitaxy has no effect on the crystal structure of the supported cluster. The energy of the cluster is reduced by the epitaxial growth and atomic penetration into the substrate but is enhanced by the distortion of the cluster on the substrate.

  15. Polarization-independent asymmetric light transmission in all-dielectric photonic structures

    Science.gov (United States)

    Zinkiewicz, Lukasz; Nawrot, Michal; Haberko, Jakub; Wasylczyk, Piotr

    2017-11-01

    We design, optimize and fabricate an all-dielectric photonic structure, having a significant, polarization-independent asymmetry in light transmission for opposite incident wave directions. The device, consisting of a dielectric Bragg mirror topped with a regular grid of micrometer-sized pillars, acting as a diffraction grating, is potentially scalable into industrial production. The light propagation simulation results are confirmed by direct measurement of the difference in light transmission, reaching 0.55 near 780 nm, and exceeding 0.2 over a spectral range spanning from 750 to 820 nm.

  16. Polarity, cell division, and out-of-equilibrium dynamics control the growth of epithelial structures

    Science.gov (United States)

    Cerruti, Benedetta; Puliafito, Alberto; Shewan, Annette M.; Yu, Wei; Combes, Alexander N.; Little, Melissa H.; Chianale, Federica; Primo, Luca; Serini, Guido; Mostov, Keith E.; Celani, Antonio

    2013-01-01

    The growth of a well-formed epithelial structure is governed by mechanical constraints, cellular apico-basal polarity, and spatially controlled cell division. Here we compared the predictions of a mathematical model of epithelial growth with the morphological analysis of 3D epithelial structures. In both in vitro cyst models and in developing epithelial structures in vivo, epithelial growth could take place close to or far from mechanical equilibrium, and was determined by the hierarchy of time-scales of cell division, cell–cell rearrangements, and lumen dynamics. Equilibrium properties could be inferred by the analysis of cell–cell contact topologies, and the nonequilibrium phenotype was altered by inhibiting ROCK activity. The occurrence of an aberrant multilumen phenotype was linked to fast nonequilibrium growth, even when geometric control of cell division was correctly enforced. We predicted and verified experimentally that slowing down cell division partially rescued a multilumen phenotype induced by altered polarity. These results improve our understanding of the development of epithelial organs and, ultimately, of carcinogenesis. PMID:24145168

  17. Fabrication and structural properties of AlN submicron periodic lateral polar structures and waveguides for UV-C applications

    Energy Technology Data Exchange (ETDEWEB)

    Alden, D. [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin (Germany); Guo, W.; Kaess, F.; Bryan, I.; Reddy, P.; Hernandez-Balderrama, Luis H.; Franke, A.; Collazo, R.; Sitar, Z. [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Kirste, R.; Mita, S. [Adroit Materials, Inc., 2054 Kildaire Farm Rd., Suite 205, Cary, North Carolina 27518 (United States); Troha, T.; Zgonik, M. [Faculty of Mathematics and Physics, University of Ljubljana, Jadranska 19, 1000 Ljubljana (Slovenia); Bagal, A.; Chang, C.-H. [Department of Mechanical and Aerospace Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Hoffmann, A. [Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin (Germany)

    2016-06-27

    Periodically poled AlN thin films with submicron domain widths were fabricated for nonlinear applications in the UV-VIS region. A procedure utilizing metalorganic chemical vapor deposition growth of AlN in combination with laser interference lithography was developed for making a nanoscale lateral polarity structure (LPS) with domain size down to 600 nm. The Al-polar and N-polar domains were identified by wet etching the periodic LPS in a potassium hydroxide solution and subsequent scanning electron microscopy (SEM) characterization. Fully coalesced and well-defined vertical interfaces between the adjacent domains were established by cross-sectional SEM. AlN LPSs were mechanically polished and surface roughness with a root mean square value of ∼10 nm over a 90 μm × 90 μm area was achieved. 3.8 μm wide and 650 nm thick AlN LPS waveguides were fabricated. The achieved domain sizes, surface roughness, and waveguides are suitable for second harmonic generation in the UVC spectrum.

  18. Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study

    KAUST Repository

    Devi, Assa Aravindh Sasikala

    2014-05-01

    Investigations on freestanding binary and ternary clusters of Fe (x) Co (y) Ir (z) (x + y + z = 5, 6) are carried out using ab initio density functional theory techniques. The geometry, chemical order, binding energy, magnetic moment and electronic structure of the clusters are analyzed for the entire range of composition. Composition dependent structural transition is observed in the five atom clusters, while octahedral geometry prevailed in clusters with six atoms. Both the clusters show increment in binding energy with the increase in number of heterogeneous bonds. Analysis based on the chemical order parameter indicates that clusters favor mixing rather than segregation. The clusters exhibit ferromagnetic ordering and the inter-dependence of optimal cluster geometry to the magnetic moments and electronic structure is observed.

  19. Structural, electronic and magnetic properties of Ti n Mo ( n = 1 - 7) clusters

    Science.gov (United States)

    Zhang, Ge; Zhai, Zhongyuan; Sheng, Yong

    2017-04-01

    The ground state structures of TinMo and Tin+1 (n = 1 - 7) clusters and their structural, electronic and magnetic properties are investigated with the density functional method at B3LYP/LanL2DZ level. One Mo atom substituted Tin+1 structure is the dominant growth pattern, and the TinMo clusters exhibit enhanced structural stabilities according to the averaged binding energies. The electronic properties are also discussed by investigating chemical hardness and HOMO-LUMO energy gap. The results reveal that Ti3Mo and Ti5Mo keep higher chemical stabilities when compared with the other clusters. For all the studied clusters, the Mo atoms always get electrons from Ti atoms and present negative charges. Moreover, the doping of Mo in the bare titanium clusters can alter the magnetic moments of them. Ti3Mo and Ti5Mo show relatively large total magnetic moments, which may be related to the presence of exchange splitting behavior in their densities of states. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-70589-8

  20. Stability and structure of metal clusters - Be(13) and Be(55)

    Science.gov (United States)

    Pettersson, Lars G. M.; Bauschlicher, Charles W., Jr.

    1986-01-01

    Face-centered cubic (fcc) and hexagonally close-packed (hcp) structures are compared for Be(13) and Be(55) clusters. Both Be(13) and Be(55) prefer the fcc structure over the bulk hcp structure, but the energy difference per atom decreases for Be(55) relative to Be(13). The binding energy per atom, 1.3 eV for Be(55) and 0.8-0.9 eV for Be(13), reflects the greater total number of bonds in the larger cluster rather than a difference in bonding. The energies per bond are much more similar, in the range of 0.30-0.34 eV for both clusters. The size of the p-basis set used influences both stability and ionization potentials strongly.

  1. M2 polarization of monocytes in ankylosing spondylitis and relationship with inflammation and structural damage.

    Science.gov (United States)

    Zhao, Jinzhu; Yuan, Wei; Tao, Chunsheng; Sun, Peifeng; Yang, Zaixing; Xu, Weidong

    2017-12-01

    The aim of this study was to evaluate the polarization of peripheral blood monocytes in the patients with ankylosing spondylitis (AS) and to determine the correlations between monocyte polarization and inflammation and structural damage. A total of 120 AS patients, 50 rheumatoid arthritis (RA) patients and 100 healthy controls were enrolled in the study. M1 (CD68+CD192+) and M2 (CX3CR1+CD163+) monocytes were characterized by flow cytometry. Demographic, clinical, radiographic and laboratory data were collected and analyzed. A large increase in M2 (CX3CR1+CD163+) monocytes was observed in AS, and M2/M1 ratio was 7.18 ± 6.12, 2.54 ± 3.14 and 35.61 ± 20.04 in control, RA and AS, respectively. The M2/M1 ratio correlated with modified Stoke Ankylosing Spondylitis Spine Score (mSASSS) (r = 0.565; p Ankylosing Spondylitis Disease Activity Index (BASDAI) (r = -0.201; p = 0.028). Anti-TNF-α therapy induced a significant reduction in the percentage of M1 monocyte, ESR, CRP and BASDAI in AS patients. The present results demonstrated that M2 type polarized monocytes are predominant in the peripheral blood in AS and the M2/M1 ratio is correlated with structural damage (mSASSS), inflammatory biomarkers (ESR and CRP) and BASDAI. © 2017 APMIS. Published by John Wiley & Sons Ltd.

  2. Double fine structure in the cluster radioactivity of 252Cf

    International Nuclear Information System (INIS)

    Dumitrescu, O.; Bulboaca, I.; Carstoiu, F.; Sandulescu, A.

    1995-07-01

    Within the one level R - matrix approach the relative intensities in the double fine structure of several radioactive decays of 252 Cf → 146 Ba + 106 Mo fission channel are calculated and compared with the experimental data. The internal wave functions are supposed to be given by the Wigner D -functions. The relative motion wave functions are calculated from a nucleus -nucleus double - folding model potential obtained with the M3Y interaction. (author). 83 refs, 3 figs

  3. Relation between financial market structure and the real economy: comparison between clustering methods.

    Science.gov (United States)

    Musmeci, Nicoló; Aste, Tomaso; Di Matteo, T

    2015-01-01

    We quantify the amount of information filtered by different hierarchical clustering methods on correlations between stock returns comparing the clustering structure with the underlying industrial activity classification. We apply, for the first time to financial data, a novel hierarchical clustering approach, the Directed Bubble Hierarchical Tree and we compare it with other methods including the Linkage and k-medoids. By taking the industrial sector classification of stocks as a benchmark partition, we evaluate how the different methods retrieve this classification. The results show that the Directed Bubble Hierarchical Tree can outperform other methods, being able to retrieve more information with fewer clusters. Moreover,we show that the economic information is hidden at different levels of the hierarchical structures depending on the clustering method. The dynamical analysis on a rolling window also reveals that the different methods show different degrees of sensitivity to events affecting financial markets, like crises. These results can be of interest for all the applications of clustering methods to portfolio optimization and risk hedging [corrected].

  4. Understanding the structural transformation, stability of medium-sized neutral and charged silicon clusters

    Science.gov (United States)

    Ding, Li Ping; Zhang, Fang Hui; Zhu, Yong Sheng; Lu, Cheng; Kuang, Xiao Yu; Lv, Jian; Shao, Peng

    2015-01-01

    The structural and electronic properties for the global minimum structures of medium-sized neutral, anionic and cationic Sinμ (n = 20–30, μ = 0, −1 and +1) clusters have been studied using an unbiased CALYPSO structure searching method in conjunction with first-principles calculations. A large number of low-lying isomers are optimized at the B3PW91/6-311 + G* level of theory. Harmonic vibrational analysis has been performed to assure that the optimized geometries are stable. The growth behaviors clearly indicate that a structural transition from the prolate to spherical-like geometries occurs at n = 26 for neutral silicon clusters, n = 27 for anions and n = 25 for cations. These results are in good agreement with the available experimental and theoretical predicted findings. In addition, no significant structural differences are observed between the neutral and cation charged silicon clusters with n = 20–24, both of them favor prolate structures. The HOMO-LUMO gaps and vertical ionization potential patterns indicate that Si22 is the most chemical stable cluster, and its dynamical stability is deeply discussed by the vibrational spectra calculations. PMID:26526519

  5. Structural variation of the ribosomal gene cluster within the class Insecta

    Energy Technology Data Exchange (ETDEWEB)

    Mukha, D.V.; Sidorenko, A.P.; Lazebnaya, I.V. [Vavilov Institute of General Genetics, Moscow (Russian Federation)] [and others

    1995-09-01

    General estimation of ribosomal DNA variation within the class Insecta is presented. It is shown that, using blot-hybridization, one can detect differences in the structure of the ribosomal gene cluster not only between genera within an order, but also between species within a genera, including sibling species. Structure of the ribosomal gene cluster of the Coccinellidae family (ladybirds) is analyzed. It is shown that cloned highly conservative regions of ribosomal DNA of Tetrahymena pyriformis can be used as probes for analyzing ribosomal genes in insects. 24 refs., 4 figs.

  6. The electronic structure of the F-center in alkali-halides-The Bethe cluster - lattice

    International Nuclear Information System (INIS)

    Queiroz, S.L.A. de.

    1977-07-01

    The electronic structure of the F-center in alkali-halides with the NaCl structure has been studied using the Bethe Cluster lattice method. The central cluster has been taken as constituted by the vacancy and the nearest- and second-neighbors to it, respectively cations and anions. The optical transitions have been calculated and compared to experimental data on the location of the peak of the F-absorption band. The agreement obtained indicates that this method may be used to study properties of this defect in alkali halides. (Author) [pt

  7. The Precision Measurement of the Neutron Spin Structure Function Using Polarized HE-3 Target

    Energy Technology Data Exchange (ETDEWEB)

    Wang, X

    2004-01-05

    Using a 48.6 GeV polarized electron beam scattering off a polarized {sup 3}He target at Stanford Linear Accelerator Centre (SLAC), they measured the neutron spin structure function g{sub 1}{sup n} over kinematic(x) ranging 0.014 < x <0.7 and 1 < Q{sup 2} < 17GeV{sup 2}. The measurement gave the integral result over the neutron spin structure function {integral}{sub 0.014}{sup 0.7} g{sub 1}{sup n}(x)dx = -0.036 {+-} 0.004(stat) {+-} 0.005(syst) at an average Q{sup 2} = 5GeV{sup 2}. Along with the proton results from SLAC E143 experiment (0.03 < x) and SMC experiment (0.014 < x < 0.03), they find the Bjorken sum rule appears to be largely saturated by the data integrated down to x of 0.014. However, they observe relatively large values for g{sub 1}{sup n} at low x. The result calls into question the usual methods (Regge theory) for extrapolating to x = 0 to find the full neutron integral {integral}{sub 0}{sup t} g{sub 1}{sup n}(x) dx, needed for testing the Quark-Parton Model (QMP).

  8. Study on the layered dusty plasma structures in the summer polar mesopause

    Directory of Open Access Journals (Sweden)

    Hui Li

    2010-09-01

    Full Text Available Traditional hydrodynamic equations are adopted to build a one-dimensional theoretical model to study the effect of gravity wave on layered dusty plasma structures formation and evolution near the polar summer mesospause region associated with polar mesosphere summer echoes (PMSE. The proposed mechanism gives consideration to the charged ice particle motion by the gravity wave modulation, making a significant contribution to the vertical transport of heavy ice particles and convergence into thin layers. And numerical results show that the pattern of the multi-layer structure depends on the ration of the initial ice particles density distribution to the vertical wavelength of the gravity waves, the ice particle size and the wind velocity caused by gravity wave. Also, the variation of ion density distribution under the influence of gravity wave has also been examined. Finally, the electron density depletions (bite-outs layers has been simulated according to the charge conservation laws, and the results are compared to the ECT02 rocket sounding data, which agree well with the measuring.

  9. Circularly polarized reflection from the scarab beetle Chalcothea smaragdina: light scattering by a dual photonic structure.

    Science.gov (United States)

    McDonald, Luke T; Finlayson, Ewan D; Wilts, Bodo D; Vukusic, Pete

    2017-08-06

    Helicoidal architectures comprising various polysaccharides, such as chitin and cellulose, have been reported in biological systems. In some cases, these architectures exhibit stunning optical properties analogous to ordered cholesteric liquid crystal phases. In this work, we characterize the circularly polarized reflectance and optical scattering from the cuticle of the beetle Chalcothea smaragdina (Coleoptera: Scarabaeidae: Cetoniinae) using optical experiments, simulations and structural analysis. The selective reflection of left-handed circularly polarized light is attributed to a Bouligand-type helicoidal morphology within the beetle's exocuticle. Using electron microscopy to inform electromagnetic simulations of this anisotropic stratified medium, the inextricable connection between the colour appearance of C. smaragdina and the periodicity of its helicoidal rotation is shown. A close agreement between the model and the measured reflectance spectra is obtained. In addition, the elytral surface of C. smaragdina possesses a blazed diffraction grating-like surface structure, which affects the diffuse appearance of the beetle's reflected colour, and therefore potentially enhances crypsis among the dense foliage of its rainforest habitat.

  10. Determination of the Bjorken Sum and Strong Coupling from Polarized Structure Functions

    CERN Document Server

    Altarelli, Guido; Forte, Stefano; Ridolfi, G; Altarelli, Guido; Ball, Richard D.; Forte, Stefano; Ridolfi, Giovanni

    1997-01-01

    We present a NLO perturbative analysis of all available data on the polarized structure function g_1(x,Q^2) with the aim of making a quantitative test of the validity of the Bjorken sum rule, of measuring \\alpha_s, and of deriving helicity fractions. We take particular care over the small x extrapolation, since it is now known that Regge behaviour is unreliable at perturbative scales. For fixed \\alpha_s we find that if all the most recent data are included g_A=1.18\\pm0.09, confirming the Bjorken sum rule at the 8% level. We further show that the value of \\alpha_s is now reasonably well constrained by scaling violations in the structure function data, despite the fact that it cannot yet be reliably fixed by the value of the Bjorken sum: our final result is \\alpha_s(m_Z) = 0.120+0.010-0.008. We also confirm earlier indications of a sizeable positive gluon polarization in the nucleon.

  11. Structured caustic vector vortex optical field: manipulating optical angular momentum flux and polarization rotation.

    Science.gov (United States)

    Chen, Rui-Pin; Chen, Zhaozhong; Chew, Khian-Hooi; Li, Pei-Gang; Yu, Zhongliang; Ding, Jianping; He, Sailing

    2015-05-29

    A caustic vector vortex optical field is experimentally generated and demonstrated by a caustic-based approach. The desired caustic with arbitrary acceleration trajectories, as well as the structured states of polarization (SoP) and vortex orders located in different positions in the field cross-section, is generated by imposing the corresponding spatial phase function in a vector vortex optical field. Our study reveals that different spin and orbital angular momentum flux distributions (including opposite directions) in different positions in the cross-section of a caustic vector vortex optical field can be dynamically managed during propagation by intentionally choosing the initial polarization and vortex topological charges, as a result of the modulation of the caustic phase. We find that the SoP in the field cross-section rotates during propagation due to the existence of the vortex. The unique structured feature of the caustic vector vortex optical field opens the possibility of multi-manipulation of optical angular momentum fluxes and SoP, leading to more complex manipulation of the optical field scenarios. Thus this approach further expands the functionality of an optical system.

  12. Dispersed metal cluster catalysts by design. Synthesis, characterization, structure, and performance

    Energy Technology Data Exchange (ETDEWEB)

    Arslan, Ilke [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Dixon, David A. [Univ. of Alabama, Tuscaloosa, AL (United States); Gates, Bruce C. [Univ. of California, Davis, CA (United States); Katz, Alexander [Univ. of California, Berkeley, CA (United States)

    2015-09-30

    To understand the class of metal cluster catalysts better and to lay a foundation for the prediction of properties leading to improved catalysts, we have synthesized metal catalysts with well-defined structures and varied the cluster structures and compositions systematically—including the ligands bonded to the metals. These ligands include supports and bulky organics that are being tuned to control both the electron transfer to or from the metal and the accessibility of reactants to influence catalytic properties. We have developed novel syntheses to prepare these well-defined catalysts with atomic-scale control the environment by choice and placement of ligands and applied state-of-the art spectroscopic, microscopic, and computational methods to determine their structures, reactivities, and catalytic properties. The ligands range from nearly flat MgO surfaces to enveloping zeolites to bulky calixarenes to provide controlled coverages of the metal clusters, while also enforcing unprecedented degrees of coordinative unsaturation at the metal site—thereby facilitating bonding and catalysis events at exposed metal atoms. With this wide range of ligand properties and our arsenal of characterization tools, we worked to achieve a deep, fundamental understanding of how to synthesize robust supported and ligand-modified metal clusters with controlled catalytic properties, thereby bridging the gap between active site structure and function in unsupported and supported metal catalysts. We used methods of organometallic and inorganic chemistry combined with surface chemistry for the precise synthesis of metal clusters and nanoparticles, characterizing them at various stages of preparation and under various conditions (including catalytic reaction conditions) and determining their structures and reactivities and how their catalytic properties depend on their compositions and structures. Key characterization methods included IR, NMR, and EXAFS spectroscopies to identify

  13. Imaging nanoscale magnetic structures with polarized soft x-ray photons

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, P.; Im, M.-Y.

    2010-01-18

    Imaging nanoscale magnetic structures and their fast dynamics is scientifically interesting and technologically of highest relevance. The combination of circularly polarized soft X-ray photons which provide a strong X-ray magnetic circular dichroism effect at characteristic X-ray absorption edges, with a high resolution soft X-ray microscope utilizing Fresnel zone plate optics allows to study in a unique way the stochastical behavior in the magnetization reversal process of thin films and the ultrafast dynamics of magnetic vortices and domain walls in confined ferromagnetic structures. Future sources of fsec short and high intense soft X-ray photon pulses hold the promise of magnetic imaging down to fundamental magnetic length and time scales.

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

  15. Three Dimensional Structure of the Mars North Polar Basal Unit from MARSIS data

    Science.gov (United States)

    Frigeri, A.; Orosei, R.; Cartacci, M.; Cicchetti, A.; Mitri, G.; Giuppi, S.; Noschese, R.; Picardi, G.; Plaut, J.

    2012-04-01

    Mars Advanced Radar for Subsurface and Ionospheric Sounding (MARSIS) is an orbital subsurface sounder aboard ESA's Mars Express spacecraft . It transmits a low-frequency radar pulse that is capable of penetrating below the surface, and is reflected by subsurface dielectric discontinuities. MARSIS has been used to probe both the south and the north polar caps of Mars, revealing their thickness and structure. We report on the results of a campaign of observations of the north polar ice cap of Mars that took place between May and December 2011 in uniquely favorable conditions and produced data of unprecedented quality. The focus of this work is the so-called Basal Unit, a dark, ice-rich, complexely layered geologic unit lying stratigraphically between the polar layered deposits and the Vastitas Borealis Formation, and extending beneath most of Planum Boreum and Olympia Planitia. The objective of this work is the to study the full three dimensional structure of the Northern Polar Deposit and in particular of the Basal Unit (BU). It was recently found that the BU consists of two markedly different units, called the Rupes Tenuis unit and the Planum Boreum cavi unit. The Rupes Tenuis unit appears to be older, horizontally layered, and lacking erosional contacts. It has been thus interpreted as the result of precipitation and cold-trapping of dust-laden volatiles. The Planum Boreum cavi unit displays cross-bedding, indicating dune accumulation. Bright layers within it are interpreted as being made of ice-cemented dust, while dark layers should consist of weathered basalt fines. It seems likely that, in places, the Planum Boreum cavi unit rests directly on the Vastitas Borealis, without the Rupes Tenuis unit in between. Because the two units in the BU have formed much earlier than the north polar layered deposits, and at some interval from each other, they bear evidence of past climatic conditions that were very different from present, so that they "could potentially be a

  16. Statistical analysis of two-dimensional cluster structures composed of ferromagnetic particles based on a flexible chain model.

    Science.gov (United States)

    Morimoto, Hisao; Maekawa, Toru; Matsumoto, Yoichiro

    2003-12-01

    We investigate two-dimensional cluster structures composed of ferromagnetic colloidal particles, based on a flexible chain model, by the configurational-bias Monte Carlo method. We clarify the dependence of the probabilities of the creation of different types of clusters on the dipole-dipole interactive energy and the cluster size.

  17. Electronic structure and geometries of small compound metal clusters: Progress report, August 1, 1988--July 31, 1989

    International Nuclear Information System (INIS)

    Jena, P.; Rao, B.K.; Khanna, S.N.

    1989-04-01

    Our research during this reporting period has focused on the following two aspects of cluster research. Electronic structure and stability of charged clusters and studies of evolution of magnetic properties with increasing cluster size. Following is a summary of our results

  18. Energetics and structures of charged helium clusters: comparing stabilities of dimer and trimer cationic cores.

    Science.gov (United States)

    Marinetti, Fabio; Bodo, Enrico; Gianturco, Franco A; Yurtsever, Ersin

    2008-12-01

    We present accurate ab initio calculations of the most stable structures of He(n)(+) clusters in order to determine the more likely ionic core arrangements existing after reaching structural equilibrium of the clusters. Two potential energy surfaces are presented: one for the He(2)(+) and the other with the He(3)(+) linear ion, both interacting with one He atom. The two computed potentials are in turn employed within a classical structure optimization where the overall interaction forces are obtained within the sum-of-potentials approximation described in the main text. Because of the presence of many-body effects within the ionic core, we find that the arrangements with He(3)(+) as a core turn out to be energetically preferred, leading to the formation of He(3)(+)(He)(n-3) stable aggregates. Nanoscopic considerations about the relative stability of clusters with the two different cores are shown to give us new information on the dynamical processes observed in the impact ionization experiments of pure helium clusters and the importance of pre-equilibrium evaporation of the ionic dimers in the ionized clusters.

  19. Optical and Micro-Structural Characterization of MBE Grown Indium Gallium Nitride Polar Quantum Dots

    KAUST Repository

    El Afandy, Rami

    2011-07-07

    Gallium nitride and related materials have ushered in scientific and technological breakthrough for lighting, mass data storage and high power electronic applications. These III-nitride materials have found their niche in blue light emitting diodes and blue laser diodes. Despite the current development, there are still technological problems that still impede the performance of such devices. Three-dimensional nanostructures are proposed to improve the electrical and thermal properties of III-nitride optical devices. This thesis consolidates the characterization results and unveils the unique physical properties of polar indium gallium nitride quantum dots grown by molecular beam epitaxy technique. In this thesis, a theoretical overview of the physical, structural and optical properties of polar III-nitrides quantum dots will be presented. Particular emphasis will be given to properties that distinguish truncated-pyramidal III-nitride quantum dots from other III-V semiconductor based quantum dots. The optical properties of indium gallium nitride quantum dots are mainly dominated by large polarization fields, as well as quantum confinement effects. Hence, the experimental investigations for such quantum dots require performing bandgap calculations taking into account the internal strain fields, polarization fields and confinement effects. The experiments conducted in this investigation involved the transmission electron microscopy and x-ray diffraction as well as photoluminescence spectroscopy. The analysis of the temperature dependence and excitation power dependence of the PL spectra sheds light on the carrier dynamics within the quantum dots, and its underlying wetting layer. A further analysis shows that indium gallium nitride quantum dots through three-dimensional confinements are able to prevent the electronic carriers from getting thermalized into defects which grants III-nitrides quantum dot based light emitting diodes superior thermally induced optical

  20. Stable structures of Al510–800 clusters and lowest energy sequence of truncated octahedral Al clusters up to 10,000 atoms

    International Nuclear Information System (INIS)

    Wu, Xia; He, Chengdong

    2012-01-01

    Highlights: ► The stable structures of Al 510–800 clusters are obtained with the NP-B potential. ► Al 510–800 clusters adopt truncated octahedral (TO) growth pattern based on complete TOs at Al 405 , Al 586 , and Al 711 . ► The lowest energy sequence of complete TOs up to the size 10,000 is proposed. -- Abstract: The stable structures of Al 510–800 clusters are obtained using dynamic lattice searching with constructed cores (DLSc) method by the NP-B potential. According to the structural growth rule, octahedra and truncated octahedra (TO) configurations are adopted as the inner cores in DLSc method. The results show that in the optimized structures two complete TO structures are found at Al 586 and Al 711 . Furthermore, Al 510–800 clusters adopt TO growth pattern on complete TOs at Al 405 , Al 586 , and Al 711 , and the configurations of the surface atoms are investigated. On the other hand, Al clusters with complete TO motifs are studied up to the size 10,000 by the geometrical construction method. The structural characteristics of complete TOs are denoted by the term “family”, and the growth sequence of Al clusters is investigated. The lowest energy sequence of complete TOs is proposed.

  1. Magnetism, structure and chemical order in small CoPd clusters: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Mokkath, Junais Habeeb, E-mail: Junais.Mokkath@kaust.edu.sa

    2014-01-15

    The structural, electronic and magnetic properties of small Co{sub m}Pd{sub n}(N=m+n=8,m=0−N) nanoalloy clusters are studied in the framework of a generalized-gradient approximation to density-functional theory. The optimized cluster structures have a clear tendency to maximize the number of nearest-neighbor CoCo pairs. The magnetic order is found to be ferromagnetic-like (FM) for all the ground-state structures. Antiferromagnetic-like spin arrangements were found in some low-lying isomers. The average magnetic moment per atom μ{sup ¯}{sub N} increases approximately linearly with Co content. A remarkable enhancement of the local Co moments is observed as a result of Pd doping. This is a consequence of the increase in the number of Co d holes, due to CoPd charge transfer, combined with the reduced local coordination. The influence of spin–orbit interactions on the cluster properties is also discussed. - Highlights: • This work analyses the structural and magnetic properties of CoPd nanoclusters. • The magnetic order is found to be ferromagnetic-like for all the ground-state structures. • The average magnetic moment per atom increases approximately linearly with Co content. • The influence of spin–orbit interactions on the cluster properties is discussed.

  2. First principles study of bimetallic Ni13-nAgn nano-clusters (n = 0-13): Structural, mixing, electronic, and magnetic properties

    Science.gov (United States)

    Datta, Soumendu; Raychaudhuri, A. K.; Saha-Dasgupta, Tanusri

    2017-04-01

    Using spin polarized density functional theory based calculations, combined with ab initio molecular dynamics simulation, we carry out a systematic investigation of the bimetallic Ni13-nAgn nano-clusters, for all compositions. This includes prediction of the geometry, mixing behavior, and electronic properties. Our study reveals a tendency towards the formation of a core-shell like structure, following the rule of putting Ni in a high coordination site and Ag in a low coordination site. Our calculations predict negative mixing energies for the entire composition range, indicating mixing to be favored for the bimetallic small sized Ni-Ag clusters, irrespective of the compositions. The magic composition with the highest stability is found for the NiAg12 alloy cluster. We investigate the microscopic origin of a core-shell like structure with negative mixing energy, in which the Ni-Ag inter-facial interaction is found to play a role. We also study the magnetic properties of the Ni-Ag alloy clusters. The Ni dominated magnetism consists of parallel alignment of Ni moments while the tiny moments on Ag align in anti-parallel to Ni moments. The hybridization with the Ag environment causes reduction of Ni moment.

  3. Structural properties of transition-metal clusters via force-biased Monte Carlo and ab initio calculations: A comparative study

    Science.gov (United States)

    Limbu, Dil K.; Atta-Fynn, Raymond; Drabold, David A.; Elliott, Stephen R.; Biswas, Parthapratim

    2017-11-01

    We present a force-biased Monte Carlo (FMC) method for structural modeling of the transition-metal clusters of Fe, Ni, and Cu with sizes of 13, 30, and 55 atoms. By employing the Finnis-Sinclair potential for Fe and the Sutton-Chen potential for Ni and Cu, the total energy of the clusters is minimized using the local gradient of the potentials in Monte Carlo simulations. The structural configurations of the clusters, obtained from the biased Monte Carlo approach, are analyzed and compared with the same configurations from the Cambridge Cluster Database (CCD) upon relaxation of the clusters using the first-principles density-functional code nwchem. The results show that the total-energy value and the structure of the FMC clusters are essentially identical to the corresponding value and the structure of the CCD clusters. A comparison of the nwchem-relax FMC and CCD structures is presented by computing the pair-correlation function, the bond-angle distribution, the coordination number of the first-coordination shell, and the Steinhardt bond-orientational order parameter, which provide information about the two- and three-body correlation functions, the local bonding environment of the atoms, and the geometry of the clusters. An atom-by-atom comparison of the FMC and CCD clusters is also provided by superposing one set of clusters onto another, and the electronic properties of the clusters are addressed by computing the density of electronic states.

  4. Mental State Talk Structure in Children’s Narratives: A Cluster Analysis

    Directory of Open Access Journals (Sweden)

    Giuliana Pinto

    2017-01-01

    Full Text Available This study analysed children’s Theory of Mind (ToM as assessed by mental state talk in oral narratives. We hypothesized that the children’s mental state talk in narratives has an underlying structure, with specific terms organized in clusters. Ninety-eight children attending the last year of kindergarten were asked to tell a story twice, at the beginning and at the end of the school year. Mental state talk was analysed by identifying terms and expressions referring to perceptual, physiological, emotional, willingness, cognitive, moral, and sociorelational states. The cluster analysis showed that children’s mental state talk is organized in two main clusters: perceptual states and affective states. Results from the study confirm the feasibility of narratives as an outlet to inquire mental state talk and offer a more fine-grained analysis of mental state talk structure.

  5. Structural polarity and dynamics of male germline stem cells in an insect (milkweed bug Oncopeltus fasciatus).

    Science.gov (United States)

    Dorn, David C; Dorn, August

    2008-01-01

    Knowing the structure opens a door for a better understanding of function because there is no function without structure. Male germline stem cells (GSCs) of the milkweed bug (Oncopeltus fasciatus) exhibit a very extraordinary structure and a very special relationship with their niche, the apical cells. This structural relationship is strikingly different from that known in the fruit fly (Drosophila melanogaster) -- the most successful model system, which allowed deep insights into the signaling interactions between GSCs and niche. The complex structural polarity of male GSCs in the milkweed bug combined with their astonishing dynamics suggest that cell morphology and dynamics are causally related with the most important regulatory processes that take place between GSCs and niche and ensure maintenance, proliferation, and differentiation of GSCs in accordance with the temporal need of mature sperm. The intricate structure of the GSCs of the milkweed bug (and probably of some other insects, i.e., moths) is only accessible by electron microscopy. But, studying singular sections through the apical complex (i.e., GSCs and apical cells) is not sufficient to obtain a full picture of the GSCs; especially, the segregation of projection terminals is not tangible. Only serial sections and their overlay can establish whether membrane ingrowths merely constrict projections or whether a projection terminal is completely cut off. To sequence the GSC dynamics, it is necessary to include juvenile stages, when the processes start and the GSCs occur in small numbers. The fine structural analysis of segregating projection terminals suggests that these terminals undergo autophagocytosis. Autophagosomes can be labeled by markers. We demonstrated acid phosphatase and thiamine pyrophosphatase (TPPase). Both together are thought to identify autophagosomes. Using the appropriate substrate of the enzymes and cerium chloride, the precipitation of electron-dense cerium phosphate granules

  6. Towards a symptom cluster model in chronic kidney disease: A structural equation approach.

    Science.gov (United States)

    Almutary, Hayfa; Douglas, Clint; Bonner, Ann

    2017-10-01

    The aim of this study was to test a symptom cluster model in chronic kidney disease patients based on the Theory of Unpleasant Symptoms, accounting for the relationships between influencing factors, symptom experience and consequences for quality of life. The evaluation of symptom clusters is a new field of scientific inquiry directed towards more focused symptom management. Yet, little is known about relationships between symptom clusters, predictors and the synergistic effect of multiple symptoms on outcomes. Cross-sectional. Data were collected from 436 patients with advanced stages of chronic kidney disease during July 2013-February 2014 using validated measures of symptom burden and quality of life. Analysis involved structural equation modelling. The final model demonstrated good fit with the data and provided strong evidence for the predicted relationships. Psychological distress, stage of chronic kidney disease and age explained most of the variance in symptom experience. Symptom clusters had a strong negative effect on quality of life, with fatigue, sexual symptoms and restless legs being the strongest predictors. Overall, the model explained more than half of the deterioration in quality of life. However, a reciprocal path between quality of life and symptom experience was not found. Interventions targeting symptom clusters could greatly improve quality of life in patients with chronic kidney disease. The symptom cluster model presented has important clinical and heuristic implications, serving as a framework to encourage and guide new lines of intervention research to reduce symptom burden in chronic kidney disease. © 2017 John Wiley & Sons Ltd.

  7. Structures and electronic properties of WmCun(n+m≤7) clusters

    Indian Academy of Sciences (India)

    46

    Keywords: WmCun(m+n≤7)clusters, structure and stability, electronic property, density functional theory. 1. Introduction ... studied physically and chemically on their unique properties for the characters like large specific surface and catalytic activity which are ..... No matter whether the average atomic binding energies of ...

  8. Kendall’s tau and agglomerative clustering for structure determination of hierarchical Archimedean copulas

    Czech Academy of Sciences Publication Activity Database

    Górecki, J.; Hofert, M.; Holeňa, Martin

    2017-01-01

    Roč. 5, č. 1 (2017), s. 75-87 ISSN 2300-2298 R&D Projects: GA ČR GA17-01251S Institutional support: RVO:67985807 Keywords : structure determination * agglomerative clustering * Kendall’s tau * Archimedean copula Subject RIV: IN - Informatics, Computer Science OBOR OECD: Statistics and probability

  9. Finding structure in diversity : a hierarchical clustering methodfor the categorization of allographs in handwriting

    NARCIS (Netherlands)

    Vuurpijl, L.; Schomaker, L.

    1997-01-01

    The paper introduces a variant of agglomerative hierarchical clustering techniques. The new technique is used for categorizing character shapes (allographs) in large data sets of handwriting into a hierarchical structure. Such a technique may be used as the basis for a systematic naming scheme of

  10. Structures, Energetics and Spectroscopic Fingerprints of Water Clusters n=2-24

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, Soohaeng; Xantheas, Sotiris S.

    2017-06-08

    This chapter discusses the structures, energetics, and vibrational spectra of the first few (n$24) water clusters obtained from high-level electronic structure calculations. The results are discussed in the perspective of being used to parameterize/assess the accuracy of classical and quantum force fields for water. To this end, a general introduction with the classification of those force fields is presented. Several low-lying families of minima for the medium cluster sizes are considered. The transition from the “all surface” to the “fully coordinated” cluster structures occurring at nD17 and its spectroscopic signature is presented. The various families of minima for nD20 are discussed together with the low energy networks of the pentagonal dodecahedron (H2O)20 water cage. Finally, the low-energy networks of the tetrakaidecahedron (T-cage) (H2O)24 cluster are shown and their significance in the construction of periodic lattices of structure I (sI) of the hydrate lattices is discussed.

  11. Structure stability and magnetic properties of OsnB (n= 11–20) clusters

    Indian Academy of Sciences (India)

    The structure and magnetic properties of OsB( = 11–20) clusters have been systematically investigated by using density functional theory within the generalized gradient approximation (GGA). For each size, the average binding energy per atom, the second-order differences of total energies, the dissociation energies ...

  12. Superclusters : a search for novel structures and functions of biological iron-sulfur clusters

    NARCIS (Netherlands)

    Arendsen, A.F.

    1996-01-01


    Iron sulfur (Fe-S) proteins are found in a variety of organisms. They usually function in electron transport, but they may also be involved in other functions like gene regulation and Lewis acid catalysis. The structure and spectroscopic properties of Fe-S clusters holding one, two,

  13. Metal-halide systems: From molecular clusters to liquid-state structure

    Directory of Open Access Journals (Sweden)

    Mario P. Tosi

    2015-03-01

    Full Text Available I present a short review of the relationship between quantum-mechanical calculations on small molecular clusters of some metal-ion halides and studies of the microscopic structure in the condensed liquid phases of these compounds. The review is dedicated to the memory of Professor Vincenzo Grasso.

  14. Structure analysis of large argon clusters from gas-phase electron diffraction data: some recent results

    NARCIS (Netherlands)

    van de Waal, B.W.

    1999-01-01

    An up-to-date overview of recent developments in the structure elucidation of large ArN-clusters (103

  15. Dynamical changes of the polar cap potential structure: an information theory approach

    Directory of Open Access Journals (Sweden)

    I. Coco

    2011-10-01

    Full Text Available Some features, such as vortex structures often observed through a wide spread of spatial scales, suggest that ionospheric convection is turbulent and complex in nature. Here, applying concepts from information theory and complex system physics, we firstly evaluate a pseudo Shannon entropy, H, associated with the polar cap potential obtained from the Super Dual Auroral Radar Network (SuperDARN and, then, estimate the degree of disorder and the degree of complexity of ionospheric convection under different Interplanetary Magnetic Field (IMF conditions. The aforementioned quantities are computed starting from time series of the coefficients of the 4th order spherical harmonics expansion of the polar cap potential for three periods, characterised by: (i steady IMF Bz > 0, (ii steady IMF Bz < 0 and (iii a double rotation from negative to positive and then positive to negative Bz. A neat dynamical topological transition is observed when the IMF Bz turns from negative to positive and vice versa, pointing toward the possible occurrence of an order/disorder phase transition, which is the counterpart of the large scale convection rearrangement and of the increase of the global coherence. This result has been confirmed by applying the same analysis to a larger data base of about twenty days of SuperDARN data, allowing to investigate the role of IMF By too.

  16. Spin structure of the proton from polarized inclusive deep-inelastic muon-proton scattering

    CERN Document Server

    Adams, D.; Arik, E.; Arvidson, A.; Badelek, B.; Ballintijn, M.K.; Bardin, G.; Baum, Guenter; Berglund, P.; Betev, L.; Bird, I.G.; Birsa, R.; Bjorkholm, P.; Bonner, B.E.; de Botton, N.; Boutemeur, M.; Bradamante, F.; Bravar, A.; Bressan, A.; Bueltmann, Stephen L.; Burtin, E.; Cavata, C.; Crabb, D.; Cranshaw, J.; Cuhadar, T.; Dalla Torre, S.; van Dantzig, R.; Derro, B.; Deshpande, A.; Dhawan, S.; Dulya, C.; Dyring, A.; Eichblatt, S.; Faivre, J.C.; Fasching, D.; Feinstein, F.; Fernandez, C.; Frois, B.; Gallas, A.; Garzon, J.A.; Gaussiran, T.; Giorgi, M.; von Goeler, E.; Gracia, G.; de Groot, N.; Grosse Perdekamp, M.; Gulmez, Erhan; von Harrach, D.; Hasegawa, T.; Hautle, P.; Hayashi, N.; Heusch, C.A.; Horikawa, N.; Hughes, V.W.; Igo, G.; Ishimoto, S.; Iwata, T.; Kabuss, E.M.; Karev, A.; Kessler, H.J.; Ketel, T.J.; Kishi, A.; Kiselev, Yu.; Klostermann, L.; Kramer, D.; Krivokhijine, V.; Kroger, W.; Kurek, K.; Kyynarainen, J.; Lamanna, M.; Landgraf, U.; Layda, T.; Le Goff, J.M.; Lehar, F.; de Lesquen, A.; Lichtenstadt, J.; Lindqvist, T.; Litmaath, M.; Lowe, M.; Magnon, A.; Mallot, G.K.; Marie, F.; Martin, A.; Martino, J.; Matsuda, T.; Mayes, B.; McCarthy, J.S.; Medved, K.; van Middelkoop, G.; Miller, D.; Mori, K.; Moromisato, J.; Nagaitsev, A.; Nassalski, J.; Naumann, L.; Niinikoski, T.O.; Oberski, J.E.J.; Ogawa, A.; Ozben, C.; Parks, D.P.; Penzo, A.; Kunne, F.; Peshekhonov, D.; Piegaia, R.; Pinsky, Lawrence S.; Platchkov, S.; Plo, M.; Pose, D.; Postma, H.; Pretz, J.; Pussieux, T.; Pyrlik, J.; Reyhancan, I.; Rijllart, A.; Roberts, J.B.; Rock, S.; Rodriguez, M.; Rondio, E.; Rosado, A.; Sabo, I.; Saborido, J.; Sandacz, A.; Savin, Igor A.; Schiavon, P.; Schuler, K.P.; Segel, R.; Seitz, R.; Semertzidis, Y.; Sever, F.; Shanahan, P.; Sichtermann, E.P.; Simeoni, F.; Smirnov, G.I.; Staude, A.; Steinmetz, A.; Stiegler, U.; Stuhrmann, H.; Szleper, M.; Teichert, K.M.; Tessarotto, F.; Tlaczala, W.; Trentalange, S.; Unel, G.; Velasco, M.; Vogt, J.; Voss, R.; Weinstein, R.; Whitten, C.; Windmolders, R.; Willumeit, R.; Wislicki, W.; Witzmann, A.; Zanetti, A.M.; Zaremba, K.; Zhao, J.

    1997-01-01

    We have measured the spin-dependent structure function $g_1^{\\rm p}$ in inclusive deep-inelastic scattering of polarized muons off polarized protons, in the kinematic range $0.003 < x < 0.7$ and $1\\gevtwo < Q^2 < 60\\gevtwo$. A next-to-leading order QCD analysis is used to evolve the measured $\\gpone(x,Q^2)$ to a fixed $Q^2_0$. The first moment of $\\gpone$ at $Q^2_0 = 10\\gevtwo$ is $\\gammap = 0.136\\pm 0.013 \\,(\\mbox{stat.}) \\pm 0.009\\,(\\mbox{syst.})\\pm 0.005\\ (\\mbox{evol.})$. This result is below the prediction of the Ellis--Jaffe sum rule by more than two standard deviations. The singlet axial charge $\\dsigt$ is found to be $0.28 \\pm 0.16$. In the Adler--Bardeen factorization scheme, $\\Delta g \\simeq 2$ is required to bring $\\Delta \\Sigma$ in agreement with the Quark-Parton Model. A combined analysis of all available proton and deuteron data confirms the Bjorken sum rule.

  17. The adaptation of polar fishes to climatic changes: Structure, function and phylogeny of haemoglobin.

    Science.gov (United States)

    Verde, Cinzia; Giordano, Daniela; di Prisco, Guido

    2008-01-01

    In the Antarctic, fishes of dominant suborder Notothenioidei have evolved in a unique thermal scenario. Phylogenetically related taxa of the suborder live in a wide range of latitudes, in Antarctic, sub-Antarctic and temperate oceans. Consequently, they offer a remarkable opportunity to study the physiological and biochemical characters gained and, conversely, lost during their evolutionary history. The evolutionary perspective has also been pursued by comparative studies of some features of the heme protein devoted to O(2) transport in fish living in the other polar region, the Arctic. The two polar regions differ by age and isolation. Fish living in each habitat have undergone regional constraints and fit into different evolutionary histories. The aim of this contribution is to survey the current knowledge of molecular structure, functional features, phylogeny and adaptations of the haemoglobins of fish thriving in the Antarctic, sub-Antarctic and Arctic regions (with some excursions in the temperate latitudes), in search of insights into the convergent processes evolved in response to cooling. Current climate change may disturb adaptation, calling for strategies aimed at neutralising threats to biodiversity.

  18. Improvement of RF Wireless Power Transmission Using a Circularly Polarized Retrodirective Antenna Array with EBG Structures

    Directory of Open Access Journals (Sweden)

    Son Trinh-Van

    2018-02-01

    Full Text Available This paper presents the performance improvement of a circularly polarized (CP retrodirective array (RDA through the suppression of mutual coupling effects. The RDA is designed based on CP Koch-shaped patch antenna elements with an inter-element spacing as small as 0.4 λ for a compact size ( λ is the wavelength in free space at the designed frequency of 5.2 GHz. Electromagnetic band gap (EBG structures are applied to reduce the mutual coupling between the antenna elements, thus improving the circular polarization characteristic of the RDA. Two CP RDAs with EBGs, in the case 5 × 5 and 10 × 10 arrays, are used as wireless power transmitters to transmit a total power of 50 W. A receiver is located at a distance of 1 m away from the transmitter to harvest the transmitted power. At the broadside direction, the simulated results demonstrate that the received powers are improved by approximately 11.32% and 12.45% when using the 5 × 5 and 10 × 10 CP RDAs with the EBGs, respectively, as the transmitters.

  19. The Formation of Competitive Advantages for Corporate Structures Based on the Cluster Integration

    Directory of Open Access Journals (Sweden)

    Ekaterina Vasilyevna Pustynnikova

    2017-06-01

    Full Text Available The article studies the cluster forms of integration as well as the development of corporate and cluster connections. At present, economic knowledge is rather focused on the development of integrated regional systems recognized as one of the most effective forms of integration. In turn, the processes, based on the interdependence and cooperation of economic entities located on the same territory, determine the possibility of stable economic relations, synergetic effect and growth of the competitive advantages of these territories. Such development tendencies reflect corporate interests and define trends for the integration of corporations in the context of regional and industrial limitations. Thus, one of the main aspects of integration is focused on the establishment of sustainable cost-beneficial relationships between corporate entities. The dialectical unity of the coordination and cooperation of corporate structures in economic clusters expands the traditional boundaries of economic benefits. Considering the government of corporate structure on the basis of internal approach, we can see that the benefits from the fragmented leadership may be neutralized due to unevenness of expenses. The corporate-cluster approach of corporate structure government allows not only to coordinate actions at the micro-level but also to generate more sustainable economic relations at the industrial, market and regional levels. It is reflected in the synergistic effect. The coordination of economic processes and geographic concentration contribute to system flexibility and adaptability in the market conditions as well as stimulate economic processes. Therefore, all cluster participants benefit from mutually beneficial cooperation. This, in turn, contributes to the decrease of total expenses and hastens the responses of entities on different market changes. The authors’ hypothesis assumes the coordination of interests in the economic cluster that allows to create

  20. Photoluminescence polarization anisotropy for studying long-range structural ordering within semiconductor multi-atomic alloys and organic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Prutskij, T.; Percino, J. [Instituto de Ciencias, BUAP, Privada 17 Norte, No 3417, col. San Miguel Huyeotlipan, 72050, Puebla, Pue. (Mexico); Orlova, T. [Department of Chemical and Biochemical Engineering, University of Notre Dame, Notre Dame, IN (United States); Vavilova, L. [Ioffe Physical-Technical Institute, 26 Polytekhnicheskaya, St Petersburg 194021, Russian Federation (Russian Federation)

    2013-12-04

    Long-range structural ordering within multi-component semiconductor alloys and organic crystals leads to significant optical anisotropy and, in particular, to anisotropy of the photoluminescence (PL) emission. The PL emission of ternary and quaternary semiconductor alloys is polarized if there is some amount of the atomic ordering within the crystal structure. We analyze the polarization of the PL emission from the quaternary GaInAsP semiconductor alloy grown by Liquid Phase Epitaxy (LPE) and conclude that it could be caused by low degree atomic ordering within the crystal structure together with the thermal biaxial strain due to difference between the thermal expansion coefficients of the layer and the substrate. We also study the state of polarization of the PL from organic crystals in order to identify different features of the crystal PL spectrum.

  1. Mass functions and structure of the young open cluster NGC 6611

    Science.gov (United States)

    Bonatto, C.; Santos, J. F. C., Jr.; Bica, E.

    2006-01-01

    We use J, H and KS 2MASS photometry to study colour-magnitude (CMDs) and colour-colour diagrams, structure and mass distribution in the ionizing open cluster NGC 6611. Reddening variation throughout the cluster region is taken into account followed by field-star decontamination of the CMDs. Decontamination is also applied to derive the density profile and luminosity functions in the core, halo and overall (whole cluster) regions. The field-star decontamination showed that the lower limit of the main sequence (MS) occurs at ≈5 M_⊙. Based on the fraction of KS excess stars in the colour-colour diagram we estimate an age of 1.3±0.3 Myr which is consistent with the presence of a large number of pre-main sequence (PMS) stars. The distance from the Sun was estimated from known O V stars in the cluster area and the turn-on stars connecting the PMS and MS, resulting in d_⊙=1.8±0.5 kpc. The radial density distribution including MS and PMS stars is fitted by a King profile with a core radius R_core=0.70±0.08 pc. The cluster density profile merges into the background at a limiting radius R_lim=6.5±0.5 pc. From the field-star subtracted luminosity functions we derive the mass functions (MFs) in the form φ(m)∝ m-(1+χ). In the halo and through the whole cluster the MFs have slopes χ=1.52±0.13 and χ=1.45±0.12, respectively, thus slightly steeper than Salpeter's IMF. In the core the MF is flat, χ=0.62±0.16, indicating some degree of mass segregation since the cluster age is a factor 2 larger than the relaxation time. Because of the very young age of NGC 6611, part of this effect appears to be related to the molecular cloud-fragmentation process itself. We detect 362±120 PMS stars. The total observed mass including detected MS (in the range 5{-}85 M_⊙) and PMS stars amounts to 1600 M_⊙, thus more massive than the Trapezium cluster. Compared to older open clusters of different masses, the overall NGC 6611 fits in the relations involving structural and

  2. Structure of boron clusters revisited, Bn with n = 14-20

    Science.gov (United States)

    Tai, Truong Ba; Tam, Nguyen Minh; Nguyen, Minh Tho

    2012-03-01

    We reinvestigate the structures of neutral boron clusters Bn, with n = 14-20. G3B3 calculations confirm that a transition between 2D and 3D shape occurs at B20, which has a tubular form. In disagreement with Boustani et al. (Phys. Rev. B, 83 (2011) 193405), we find a planar B19 cluster. Standard heats of formation are obtained and used to evaluate the clusters stability. The average binding energy tends to increase with increasing size toward a limit. Higher stability is found B14, B16, B18 and B20. All Bn have negative NICS-values. The bonding nature and electron delocalization of B20 are re-examined using CMO and LOL.

  3. Samarium Doped Cerium Oxide Clusters: a Study on the Modulation of Electronic Structure

    Science.gov (United States)

    Topolski, Josey E.; Kafader, Jared O.; Marrero-Colon, Vicmarie; Chick Jarrold, Caroline

    2017-06-01

    Cerium oxide is known for its use in solid oxide fuel cells due to its high ionic conductivity. The doping of trivalent samarium atoms into cerium oxide is known to enhance the ionic conductivity through the generation of additional oxygen vacancies. This study probes the electronic structure of Sm_{x}Ce_{y}O_{z} (x+y=3, z=2-4) anion and neutral clusters. Anion photoelectron spectra of these mixed metal clusters exhibit additional spectral features not present in the previously studied cerium oxide clusters. Density functional theory calculations have been used to aid interpretation of collected spectra. The results of this work can be used to inform the design of materials used for solid oxide fuel cells.

  4. Ligand effects on the structure and vibrational properties of the thiolated Au18 cluster

    Directory of Open Access Journals (Sweden)

    Alfredo Tlahuice-Flores

    2016-10-01

    Full Text Available Most of the studies devoted to thiolated gold clusters suppose that their core and Au-S framework do not suffer from distortion independently of the protecting ligands (-SR and it is assumed as correct to simplify the ligand as SCH3. In this work is delivered a systematic study of the structure and vibrational properties (IR and Raman of the Au18(SR14 cluster. The pursued goal is to understand the dependency of the displayed vibrational properties of the thiolated Au18 cluster with the ligands type. A set of six ligands was considered during calculations of the vibrational properties based on density functional theory (DFT and in its dispersion-corrected approach (DFT-D.

  5. New topologies in pentanuclear nickel/oximato clusters: structural and magnetic characterization.

    Science.gov (United States)

    Esteban, Jordi; Font-Bardia, Mercè; Costa, José Sánchez; Teat, Simon J; Escuer, Albert

    2014-03-17

    In the present work, five new Ni5 clusters employing the versatile 2-pyridylcyanoxime ligand have been synthesized and chemically, structurally, and magnetically characterized. The crystallographic examination of these Ni5 clusters together with those already published in the literature, giving a total number of 14 complexes, exhibiting up to 8 different topologies for which the relationship between topology, reaction conditions and magnetic response has been analyzed. DC magnetic measurements were carried in the 300-2 K range for the new complexes and the analysis of the experimental data revealed an antiferromagnetic response for the oximato mediated interactions with a variety of ground states (S = 0, 1, 3) as function of the cluster topology.

  6. Mixed-Metal Oxo Clusters Structurally Derived from Ti6O4(OR)8(OOCR')8.

    Science.gov (United States)

    Artner, Christine; Koyun, Ayse; Czakler, Matthias; Schubert, Ulrich

    2014-10-01

    The mixed-metal oxo clusters FeTi 5 O 4 (O i Pr) 4 (OMc) 10 (OMc = methacrylate), Zn 2 Ti 4 O 4 (O i Pr) 2 (OMc) 10 , Cd 4 Ti 2 O 2 (OAc) 2 (OMc) 10 (HO i Pr) 2 , [Ca 2 Ti 4 O 4 (OAc) 2 (OMc) 10 ] n , and [Sr 2 Ti 4 O 4 (OMc) 12 (HOMc) 2 ] n were obtained from the reaction of titanium alkoxides with the corresponding metal acetates and methacrylic acid. Their structures are derived from Ti clusters with the composition Ti 6 O 4 (OR) 8 (OOCR') 8 . The Ca and Sr derivatives consist of chains of condensed clusters.

  7. Mixed-Metal Oxo Clusters Structurally Derived from Ti6O4(OR)8(OOCR′)8

    Science.gov (United States)

    Artner, Christine; Koyun, Ayse; Czakler, Matthias; Schubert, Ulrich

    2014-01-01

    The mixed-metal oxo clusters FeTi5O4(OiPr)4(OMc)10 (OMc = methacrylate), Zn2Ti4O4(OiPr)2(OMc)10, Cd4Ti2O2(OAc)2(OMc)10(HOiPr)2, [Ca2Ti4O4(OAc)2(OMc)10]n, and [Sr2Ti4O4(OMc)12(HOMc)2]n were obtained from the reaction of titanium alkoxides with the corresponding metal acetates and methacrylic acid. Their structures are derived from Ti clusters with the composition Ti6O4(OR)8(OOCR′)8. The Ca and Sr derivatives consist of chains of condensed clusters. PMID:25814833

  8. Diatomics-in-molecules study of the geometric and electronic structure of Xen+ clusters

    International Nuclear Information System (INIS)

    Paska, Petr; Hrivnak, Daniel; Kalus, Rene

    2003-01-01

    Dissociation energies as well as electronic and geometric structure of singly charged xenon cluster cations, Xe n + (n=3-35), are calculated using the extended diatomics-in-molecules method (including the spin-orbit coupling and the most important ionic and neutral three-body interactions) and the state-of-the-art ab initio diatomic curves for Xe 2 + due to Paidarova and Gadea [Chem. Phys. 274 (2001) 1]. Cluster growth of Xe n + and size dependence of the positive charge delocalization are discussed. The calculated dissociation energies are used to estimate the evaporation energies for Xe n + →Xe n-1 + +Xe and to study the stability of the Xe n + clusters. The results obtained are compared with available experimental and theoretical data

  9. Electronic and atomic structure of the AlnHn+2 clusters

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; Alonso, J.A.

    2008-01-01

    The electronic and atomic structure of the family of hydrogenated Al clusters AlnHn+2 with n=4-11 has been studied using the density functional theory with the generalized gradient approximation (GGA) for exchange and correlation. All these clusters have substantial gaps between the highest...... a polyhedron of n vertices and n H atoms form strong H-Al terminal bonds; one pair of electrons is involved in each of those bonds. The remaining n+1 electron pairs form a delocalized cloud over the surface of the Al cage. The clusters fulfilling the Wade-Mingos rule have wider HOMO-LUMO gaps...... and are chemically more stable. The trends in the gap have some reflections in the form of the photoabsorption spectra, calculated in the framework of time-dependent density functional theory using the GGA single-particle energies and orbitals and a local density approximation exchange-correlation kernel....

  10. Equilibrium geometries, electronic structure and magnetic properties of small manganese clusters

    Science.gov (United States)

    Nayak, S. K.; Rao, B. K.; Jena, P.

    1998-12-01

    The equilibrium geometries, electronic structure and magnetic properties of small Mn clusters consisting of up to five atoms have been calculated self-consistently using first principles molecular orbital theory. The electron-electron interaction has been accounted for using the local spin density and generalized gradient approximation to the density functional theory. The atomic orbitals forming the molecular orbital have been represented separately by Gaussian and numerical basis sets. Two different computer codes (Gaussian 94 and DMOL) were used to check the numerical consistency of our calculations. 0953-8984/10/48/009/img1 is found to be a weakly bound van der Waals molecule and its binding energy depends sensitively on the choice of basis set as well as the form of the exchange-correlation potential. The binding energies are less sensitive to these approximations in larger clusters. The binding improves with cluster size, but remains significantly lower than those in other transition metal clusters. The equilibrium geometries are fairly compact and symmetric although other isomers with distorted geometries and with nearly the same energy as that of the ground state do exist for 0953-8984/10/48/009/img2. The clusters also exhibit a variety of low-lying spin multiplicities, but the ground state spin configuration is ferromagnetic with a magnetic moment of 0953-8984/10/48/009/img3. This not only contrasts with its bulk behaviour which is antiferromagnetic, but also differs from the behaviour in other transition-metal clusters where the magnetic moments/atom are always less than the free-atom value. The results are compared with available experiments on matrix isolated Mn clusters.

  11. Theoretical Structures of Triflic Acid-Water Clusters and the Molecular Mechanism of Proton Dissociation

    Energy Technology Data Exchange (ETDEWEB)

    Paddison, S.J.; Pratt, L.R.; Zawodzinski, T.A.

    1998-11-01

    Structural and energetic information required for recently proposed quasi-chemical theories of solution chemistry have been obtained for clusters of water with triflic acid, CF{sub 3}SO{sub 3}H(H{sub 2}O){sub n} for n=1-6. Quantum mechanical calculations on the clusters indicate that the acid proton does not dissociate with n=1 or 2 hydrating water molecules, but does dissociate for n>=3 water molecule partners. The computed minimum energy structures indicate that both ''Eigen'' (H{sub 9}O{sub 4}{sup +}) (n=3,4,6) and ''Zundel'' (H{sub 5}O{sub 2}{sup +}) (n=5) structures are likely to play a role in the molecular mechanism of acid dissociation in Nafion{reg_sign}.

  12. Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

    Science.gov (United States)

    Gillan, M. J.; Alfè, D.; Bygrave, P. J.; Taylor, C. R.; Manby, F. R.

    2013-09-01

    We show how an embedded many-body expansion (EMBE) can be used to calculate accurate ab initio energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave et al. [J. Chem. Phys. 137, 164102 (2012)], in which the terms in the expansion are obtained from calculations on monomers, dimers, etc., acted on by an approximate representation of the embedding field due to all other molecules in the system, this field being a sum of Coulomb and exchange-repulsion fields. Our strategy is to separate the total energy of the system into Hartree-Fock and correlation parts, using the EMBE only for the correlation energy, with the Hartree-Fock energy calculated using standard molecular quantum chemistry for clusters and plane-wave methods for crystals. Our tests on a range of different water clusters up to the 16-mer show that for the second-order Møller-Plesset (MP2) method the EMBE truncated at 2-body level reproduces to better than 0.1 mEh/monomer the correlation energy from standard methods. The use of EMBE for computing coupled-cluster energies of clusters is also discussed. For the ice structures Ih, II, and VIII, we find that MP2 energies near the complete basis-set limit reproduce very well the experimental values of the absolute and relative binding energies, but that the use of coupled-cluster methods for many-body correlation (non-additive dispersion) is essential for a full description. Possible future applications of the EMBE approach are suggested.

  13. Spatial structure of the interstellar gas toward the globular cluster M22

    International Nuclear Information System (INIS)

    Bates, B.; Catney, M.G.

    1991-01-01

    High-resolution spectra of Na I interstellar lines are presented for 14 stars in the globular cluster M22. The interstellar gas foreground to the cluster at distance about 2.6 kpc occurs essentially in two velocity ranges. There is a low-velocity component which is quite uniform across the cluster. This gas feature is likely to be a part of the extensive and nearby H I cloud first mapped in the radio region. There is also gas at higher velocities detected between +25 and 60 km/s which is observed with both a single- and a multi-component structure. Significant profile variations for this gas occur on a scale less than 1 arcmin. The location of this gas is not known but it may be associated with the Sagittarius arm. Spectra of the K I interstellar line for a nearby star roughly 1.3 deg from the cluster and for two cluster members provide useful estimates for the column densities of the gas components. 20 refs

  14. Fast structure similarity searches among protein models: efficient clustering of protein fragments

    Directory of Open Access Journals (Sweden)

    Fogolari Federico

    2012-05-01

    Full Text Available Abstract Background For many predictive applications a large number of models is generated and later clustered in subsets based on structure similarity. In most clustering algorithms an all-vs-all root mean square deviation (RMSD comparison is performed. Most of the time is typically spent on comparison of non-similar structures. For sets with more than, say, 10,000 models this procedure is very time-consuming and alternative faster algorithms, restricting comparisons only to most similar structures would be useful. Results We exploit the inverse triangle inequality on the RMSD between two structures given the RMSDs with a third structure. The lower bound on RMSD may be used, when restricting the search of similarity to a reasonably low RMSD threshold value, to speed up similarity searches significantly. Tests are performed on large sets of decoys which are widely used as test cases for predictive methods, with a speed-up of up to 100 times with respect to all-vs-all comparison depending on the set and parameters used. Sample applications are shown. Conclusions The algorithm presented here allows fast comparison of large data sets of structures with limited memory requirements. As an example of application we present clustering of more than 100000 fragments of length 5 from the top500H dataset into few hundred representative fragments. A more realistic scenario is provided by the search of similarity within the very large decoy sets used for the tests. Other applications regard filtering nearly-indentical conformation in selected CASP9 datasets and clustering molecular dynamics snapshots. Availability A linux executable and a Perl script with examples are given in the supplementary material (Additional file 1. The source code is available upon request from the authors.

  15. Recording medium based on the films of azobenzene copolymer with free surface and in sandwich-structures for polarization holography

    Science.gov (United States)

    Davidenko, N. A.; Davidenko, I. I.; Pavlov, V. A.; Chuprina, N. G.; Mokrinskaya, E. V.; Tarasenko, V. V.; Tonkopieva, L. S.; Kravchenko, V. V.

    2018-02-01

    Peculiarities of the polarization holographic recording in the samples with the films of copolymer poly[4-((2-nitrophenyl)diazenyl)phenylmethacrylate-co-octylmethacrylate] with free surface and in the sandwich-structures with solid covering layer are investigated. Time of the holographic recording and its storage is less in the sandwich-structures. It was concluded, that in the sandwich-structures, geometric relief of the film surface does not appear during the recording.

  16. Crystal structures of model lithium halides in bulk phase and in clusters

    Science.gov (United States)

    Lanaro, G.; Patey, G. N.

    2017-04-01

    We employ lattice energy calculations and molecular dynamics simulations to compare the stability of wurtzite and rock salt crystal structures of four lithium halides (LiF, LiCl, LiBr, and LiI) modeled using the Tosi-Fumi and Joung-Cheatham potentials, which are models frequently used in simulation studies. Both infinite crystals and finite clusters are considered. For the Tosi-Fumi model, we find that all four salts prefer the wurtzite structure both at 0 K and at finite temperatures, in disagreement with experiments, where rock salt is the stable structure and wurtzite exists as a metastable state. For Joung-Cheatham potentials, rock salt is more stable for LiF and LiCl, but the wurtzite structure is preferred by LiBr and LiI. It is clear that the available lithium halide force fields need improvement to bring them into better accord with the experiment. Finite-size clusters that are more stable as rock salt in the bulk phase tend to solidify as small rock salt crystals. However, small clusters of salts that prefer the wurtzite structure as bulk crystals tend to form structures that have hexagonal motifs, but are not finite-size wurtzite crystals. We show that small wurtzite structures are unstable due to the presence of a dipole and rearrange into more stable, size-dependent structures. We also show that entropic contributions can act in favor of the wurtzite structure at higher temperatures. The possible relevance of our results for simulation studies of crystal nucleation from melts and/or aqueous solutions is discussed.

  17. Temperature- and field-induced structural transitions in magnetic colloidal clusters

    Science.gov (United States)

    Hernández-Rojas, J.; Calvo, F.

    2018-02-01

    Magnetic colloidal clusters can form chain, ring, and more compact structures depending on their size. In the present investigation we examine the combined effects of temperature and external magnetic field on these configurations by means of extensive Monte Carlo simulations and a dedicated analysis based on inherent structures. Various thermodynamical, geometric, and magnetic properties are calculated and altogether provide evidence for possibly multiple structural transitions at low external magnetic field. Temperature effects are found to overcome the ordering effect of the external field, the melted stated being associated with low magnetization and a greater compactness. Tentative phase diagrams are proposed for selected sizes.

  18. Eclipse Observations of Coronal Structure, Polarization, and Oscillations from 11 August 1999

    Science.gov (United States)

    Pasachoff, J. M.; Babcock, B. A.; Russell, K. D.; May, S. K.

    2000-05-01

    We report on CCD observations of the corona from Ramnicu Valcea, Romania, during the total solar eclipse of 11 August 1999. One experiment searched for oscillations in the 530.3-nm coronal green line at about 1 Hz by digitizing at 10 Hz, as a determination of the coronal oscillation spectrum to test models of magnetohydrodynamic heating. The optical system was improved in several ways since the 1998 expedition, as was monitoring of the filter. The series of images was aligned and Fourier transforms were examined for individual pixels and groups of pixels. No oscillations were clearly detected above the 1% level, though statistical analysis continues at this writing. A second experiment took a series of 36 images through one filter wheel that contained three filters near 400 nm and a second filter wheel containing polarizers at three angles plus a parfocal clear filter. The results include a polarization map of a quadrant of the sun and an attempt to map the coronal temperature. The temperature map uses techniques suggested by Cram (1976) through a determination of the extent to which scattering off high-temperature electrons wash out the photospheric Fraunhofer lines. Low-pass filtering of our resultant images show detail in the form of coronal loops but do not show much non-radial structure in the temperature variations. We also compare composite photographic observations with EIT images from eclipse day. The expedition was supported by NSF grant ATM-9812408, National Geographic Society grant 6449-99, the Keck Northeast Astronomy Consortium, and NASA SOHO/EIT guest-investigator grant NRA-98-03-SEC-051.

  19. Structure preserving clustering-object tracking via subgroup motion pattern segmentation

    Science.gov (United States)

    Fan, Zheyi; Zhu, Yixuan; Jiang, Jiao; Weng, Shuqin; Liu, Zhiwen

    2018-01-01

    Tracking clustering objects with similar appearances simultaneously in collective scenes is a challenging task in the field of collective motion analysis. Recent work on clustering-object tracking often suffers from poor tracking accuracy and terrible real-time performance due to the neglect or the misjudgment of the motion differences among objects. To address this problem, we propose a subgroup motion pattern segmentation framework based on a multilayer clustering structure and establish spatial constraints only among objects in the same subgroup, which entails having consistent motion direction and close spatial position. In addition, the subgroup segmentation results are updated dynamically because crowd motion patterns are changeable and affected by objects' destinations and scene structures. The spatial structure information combined with the appearance similarity information is used in the structure preserving object tracking framework to track objects. Extensive experiments conducted on several datasets containing multiple real-world crowd scenes validate the accuracy and the robustness of the presented algorithm for tracking objects in collective scenes.

  20. Low-energy structures of benzene clusters with a novel accurate potential surface.

    Science.gov (United States)

    Bartolomei, M; Pirani, F; Marques, J M C

    2015-12-05

    The benzene-benzene (Bz-Bz) interaction is present in several chemical systems and it is known to be crucial in understanding the specificity of important biological phenomena. In this work, we propose a novel Bz-Bz analytical potential energy surface which is fine-tuned on accurate ab initio calculations in order to improve its reliability. Once the Bz-Bz interaction is modeled, an analytical function for the energy of the Bzn clusters may be obtained by summing up over all pair potentials. We apply an evolutionary algorithm (EA) to discover the lowest-energy structures of Bzn clusters (for n=2-25), and the results are compared with previous global optimization studies where different potential functions were employed. Besides the global minimum, the EA also gives the structures of other low-lying isomers ranked by the corresponding energy. Additional ab initio calculations are carried out for the low-lying isomers of Bz3 and Bz4 clusters, and the global minimum is confirmed as the most stable structure for both sizes. Finally, a detailed analysis of the low-energy isomers of the n = 13 and 19 magic-number clusters is performed. The two lowest-energy Bz13 isomers show S6 and C3 symmetry, respectively, which is compatible with the experimental results available in the literature. The Bz19 structures reported here are all non-symmetric, showing two central Bz molecules surrounded by 12 nearest-neighbor monomers in the case of the five lowest-energy structures. © 2015 Wiley Periodicals, Inc.

  1. CHIMERA: Top-down model for hierarchical, overlapping and directed cluster structures in directed and weighted complex networks

    Science.gov (United States)

    Franke, R.

    2016-11-01

    In many networks discovered in biology, medicine, neuroscience and other disciplines special properties like a certain degree distribution and hierarchical cluster structure (also called communities) can be observed as general organizing principles. Detecting the cluster structure of an unknown network promises to identify functional subdivisions, hierarchy and interactions on a mesoscale. It is not trivial choosing an appropriate detection algorithm because there are multiple network, cluster and algorithmic properties to be considered. Edges can be weighted and/or directed, clusters overlap or build a hierarchy in several ways. Algorithms differ not only in runtime, memory requirements but also in allowed network and cluster properties. They are based on a specific definition of what a cluster is, too. On the one hand, a comprehensive network creation model is needed to build a large variety of benchmark networks with different reasonable structures to compare algorithms. On the other hand, if a cluster structure is already known, it is desirable to separate effects of this structure from other network properties. This can be done with null model networks that mimic an observed cluster structure to improve statistics on other network features. A third important application is the general study of properties in networks with different cluster structures, possibly evolving over time. Currently there are good benchmark and creation models available. But what is left is a precise sandbox model to build hierarchical, overlapping and directed clusters for undirected or directed, binary or weighted complex random networks on basis of a sophisticated blueprint. This gap shall be closed by the model CHIMERA (Cluster Hierarchy Interconnection Model for Evaluation, Research and Analysis) which will be introduced and described here for the first time.

  2. Polarization structure of reactions at theta/sub C.M./ = π/2

    International Nuclear Information System (INIS)

    Goldstein, G.R.; Moravcsik, M.J.

    1981-08-01

    The polarization structure of a reaction of particles with arbitrary spins is described at 90 0 for the case when one or several pairs of identical particles form the reaction. The simplification of the structure is described in the optimal formalism, and particularly in the helicity and transversity frames, and the reduction in the number of independent amplitudes is tabulated for arbitrary spins and for a large assortment of combinations of symmetries. The constraints due to only one pair of identical particles are particularly stressed since these have hardly been utilized in the past. The results are illustrated on elastic proton-proton scattering, and data for this reaction at 800 MeV are analyzed at 90 0 both phenomenologically and with a specific aim of testing suggestions for the existence of dibaryon resonances. It is shown that at 800 MeV and 90 0 the proton-proton scattering data are compatible with a resonance of the type that has been suggested, though the data do not demand such a resonance

  3. Double-layer structure in polar mesospheric clouds observed from SOFIE/AIM

    Directory of Open Access Journals (Sweden)

    H. Gao

    2017-02-01

    Full Text Available Double-layer structures in polar mesospheric clouds (PMCs are observed by using Solar Occultation for Ice Experiment (SOFIE data between 2007 and 2014. We find 816 and 301 events of double-layer structure with percentages of 10.32 and 7.25 % compared to total PMC events, and the mean distances between two peaks are 3.06 and 2.73 km for the Northern Hemisphere (NH and Southern Hemisphere (SH respectively. Double-layer PMCs almost always have less mean ice water content (IWC than daily IWC during the core of the season, but they are close to each other at the beginning and the end. The result by averaging over all events shows that the particle concentration has obvious double peaks, while the particle radius exhibits an unexpected monotonic increase with decreasing altitude. By further analysis of the background temperature and water vapour residual profiles, we conclude that the lower layer is a reproduced one formed at the bottom of the upper layer. 56.00 and 47.51 % of all double-layer events for the NH and SH respectively have temperature enhancements larger than 2 K locating between their double peaks. The longitudinal anti-correlation between the gravity waves' (GWs' potential energies and occurrence frequencies of double-layer PMCs suggests that the double-layer PMCs tend to form in an environment where the GWs have weaker intensities.

  4. Polar front associated variation in prokaryotic community structure in Arctic shelf seafloor.

    Science.gov (United States)

    Nguyen, Tan T; Landfald, Bjarne

    2015-01-01

    Spatial variations in composition of marine microbial communities and its causes have largely been disclosed in studies comprising rather large environmental and spatial differences. In the present study, we explored if a moderate but temporally permanent climatic division within a contiguous arctic shelf seafloor was traceable in the diversity patterns of its bacterial and archaeal communities. Soft bottom sediment samples were collected at 10 geographical locations, spanning spatial distances of up to 640 km, transecting the oceanic polar front in the Barents Sea. The northern sampling sites were generally colder, less saline, shallower, and showed higher concentrations of freshly sedimented phytopigments compared to the southern study locations. Sampling sites depicted low variation in relative abundances of taxa at class level, with persistent numerical dominance by lineages of Gamma- and Deltaproteobacteria (57-66% of bacterial sequence reads). The Archaea, which constituted 0.7-1.8% of 16S rRNA gene copy numbers in the sediment, were overwhelmingly (85.8%) affiliated with the Thaumarchaeota. Beta-diversity analyses showed the environmental variations throughout the sampling range to have a stronger impact on the structuring of both the bacterial and archaeal communities than spatial effects. While bacterial communities were significantly influenced by the combined effect of several weakly selective environmental differences, including temperature, archaeal communities appeared to be more uniquely structured by the level of freshly sedimented phytopigments.

  5. Chiral Nematic Structure of Cellulose Nanocrystal Suspensions and Films; Polarized Light and Atomic Force Microscopy

    Directory of Open Access Journals (Sweden)

    Derek G. Gray

    2015-11-01

    Full Text Available Cellulosic liquid crystalline solutions and suspensions form chiral nematic phases that show a rich variety of optical textures in the liquid crystalline state. These ordered structures may be preserved in solid films prepared by evaporation of solvent or suspending medium. Film formation from aqueous suspensions of cellulose nanocrystals (CNC was investigated by polarized light microscopy, optical profilometry and atomic force microscopy (AFM. An attempt is made to interpret qualitatively the observed textures in terms of the orientation of the cellulose nanocrystals in the suspensions and films, and the changes in orientation caused by the evaporative process. Mass transfer within the evaporating droplet resulted in the formation of raised rings whose magnitude depended on the degree of pinning of the receding contact line. AFM of dry films at short length scales showed a radial orientation of the CNC at the free surface of the film, along with a radial height variation with a period of approximately P/2, ascribed to the anisotropic shrinkage of the chiral nematic structure.

  6. VHF radar observations of turbulent structures in the polar mesopause region

    Directory of Open Access Journals (Sweden)

    P. Czechowsky

    Full Text Available The mobile SOUSY VHF Radar was operated in the summer of 1987 during the MAC/SINE campaign in northern Norway to study the polar mesosphere summer echoes (PMSE. Measurements of the spectral width indicate that two types of structures occur. In general mesospheric layers are bifurcated exhibiting a narrow spectral width and a well-defined aspect sensitivity. However, for about 10% of the observation time cells of enhanced turbulence characterized by extremely broad spectral widths appear predominantly in the upper sublayer above 86 km. Identification and separation of beam and shear broadening allows a determination of the turbulence-induced component of the spectral width. This case study reveals that during several events these cloud-like structures of enhanced turbulence move with an apparent velocity of several tens of meters per second which is almost identical with the phase trace velocity of simultaneously observed waves. Since, at that time, the Richardson number was less than a quarter, it was concluded that these turbulent cells were generated by a Kelvin-Helmholtz mechanism. The horizontal extent of these structures was calculated to be less than 40 km. A general relation between spectral width and echo power was not detected. The turbulent component of the spectral width was used to calculate typical values of the energy dissipation rate at times where narrow spectral width dominates and during periods of enhanced turbulence. In addition, the outer scale of the inertial subrange (buoyancy scale was estimated. For the first time the occurrence and motion of this type of structures of enhanced spectral width is analyzed and discussed in detail.

  7. VHF radar observations of turbulent structures in the polar mesopause region

    Directory of Open Access Journals (Sweden)

    P. Czechowsky

    1997-08-01

    Full Text Available The mobile SOUSY VHF Radar was operated in the summer of 1987 during the MAC/SINE campaign in northern Norway to study the polar mesosphere summer echoes (PMSE. Measurements of the spectral width indicate that two types of structures occur. In general mesospheric layers are bifurcated exhibiting a narrow spectral width and a well-defined aspect sensitivity. However, for about 10% of the observation time cells of enhanced turbulence characterized by extremely broad spectral widths appear predominantly in the upper sublayer above 86 km. Identification and separation of beam and shear broadening allows a determination of the turbulence-induced component of the spectral width. This case study reveals that during several events these cloud-like structures of enhanced turbulence move with an apparent velocity of several tens of meters per second which is almost identical with the phase trace velocity of simultaneously observed waves. Since, at that time, the Richardson number was less than a quarter, it was concluded that these turbulent cells were generated by a Kelvin-Helmholtz mechanism. The horizontal extent of these structures was calculated to be less than 40 km. A general relation between spectral width and echo power was not detected. The turbulent component of the spectral width was used to calculate typical values of the energy dissipation rate at times where narrow spectral width dominates and during periods of enhanced turbulence. In addition, the outer scale of the inertial subrange (buoyancy scale was estimated. For the first time the occurrence and motion of this type of structures of enhanced spectral width is analyzed and discussed in detail.

  8. Asymmetric bistable reflection and polarization switching in a magnetic nonlinear multilayer structure

    DEFF Research Database (Denmark)

    Tuz, Vladimir R.; Novitsky, Denis V.; Prosvirnin, Sergey L.

    2014-01-01

    , while light reflected from the other side has its polarization unchanged. Using the nonlinear transfer matrix calculations in the frequency domain, it is demonstrated that defect resonances in the nonlinear reflection spectra undergo bending, resulting in polarization bistability of reflected light....... This bistability is shown to result in abrupt switching between linear polarization of the output reflected light when the input intensity is varied. This switching is confirmed in finite-difference time-domain simulations, and its hysteresis character is established....

  9. INTEGRATING BUSINESS INTELLIGENCE IN STATE ADMINISTRATIVE STRUCTURES FOR STIMULATING INNOVATIVE CLUSTERS

    Directory of Open Access Journals (Sweden)

    Ioana COMSULEA

    2014-12-01

    Full Text Available Business intelligence and knowledge management seems to gain the attention of the society regarding the benefits that brings to it when this two domains are considered as a whole. The advantage of using business intelligence in order to take decisions and bring innovation to the business, are convincing more and more entrepreneurs to implement this solution. The challenge in managing and using the knowledge that the business intelligence offers to the business, comes with the integration of the information with state administrative structures datas that have to be available to business clusters in order to improve their decisional process. In our paper, we demonstrate the benefits of using business intelligence in Romanian state administrative structures underlying the way that this adoption would support the activity of innovative and creative clusters.

  10. Abundance inhomogeneities and atmospheric structure in CN-bimodal globular cluster giants

    Science.gov (United States)

    Drake, Jeremy J.; Plez, Bertrand; Smith, Verne V.

    1993-01-01

    It has been suggested by several authors that the sodium and aluminum abundance variations correlating with CN-band strength, frequently observed in CN-bimodal globular cluster giants, could be spurious manifestations of different temperature structures in the 'CN-strong' and 'CN-weak' stars, caused by different molecular line blanketing related to the C, N, and O trio. For stellar parameters generally appropriate to giants in the intermediate metallicity CN-bimodal cluster M4, we demonstrate through new model atmosphere calculations, employing opacity sampling and spherical geometry, that the observed abundance anomalies cannot be the result of atmospheric temperature structure. Our results using spherical geometry are compared to identical calculations performed with plane-parallel geometry: the effects of atmospheric extension on derived abundances for all lines considered amount to less than 0.1 dex.

  11. The Effect of Electrical Polarization on Electronic Structure in LSM Electrodes: An Operando XAS, RIXS and XES Study

    DEFF Research Database (Denmark)

    Traulsen, Marie Lund; Carvalho, H.W.P.; Zielke, Philipp

    2017-01-01

    in the Mn K edge energy towards lower energies. The shift is assigned to a decrease in the average Mn oxidation state, which based on Kβ XES changes from 3.4 at open circuit voltage to 3.2 at −800 mV applied potential. Furthermore, RIXS rendered pronounced changes in the population of the Mn 3d orbitals...... (RIXS) at the Mn K-edge. The study of polarization induced changes in the electronic properties and structure has been carried out at 500°C in 10–20% O2 with electrical polarization applied in the range from −850 mV to 800 mV. Cathodic polarizations in the range −600 mV to −850 mV induced a shift......, due to filling of the Mn d-orbitals during the cathodic polarization. Overall, the study experimentally links the electrical polarization of LSM electrodes to the structural and electronic properties of Mn - these properties are expected to be of major importance for the electrocatalytic performance...

  12. Continuously wavelength-tunable passband-flattened fiber comb filter based on polarization-diversified loop structure.

    Science.gov (United States)

    Jung, Jaehoon; Lee, Yong Wook

    2017-08-16

    Continuous wavelength tuning of optical comb filters, which is an essential functionality for flexible signal processing in reconfigurable optical systems, has been challenging in high order filter structures with two birefringent elements (BEs) or more due to cumbersomeness in finding a combination of waveplates and BEs and complexity in determining their individual azimuthal orientations. Here, we propose a continuously tunable polarization-independent passband-flattened fiber comb filter with two BEs using a polarization-diversified loop structure for the first time. The proposed filter consists of a polarization beam splitter and two groups of a half-wave plate, quarter-wave plate, and polarization-maintaining fiber (PMF). The azimuthal orientation of PMF in the second group is fixed as 22.5°. Orientation angle sets of the four waveplates, which can induce an arbitrary phase shift from 0 to 2π in the passband-flattened transmittance function, are found from the filter transmittance derived using Jones matrix formulation. From theoretical spectral analysis, it is confirmed that passband-flattened comb spectra can be continuously tuned. Theoretical prediction is verified by experimental demonstration. Moreover, the wavelength-dependent evolution of the output state of polarization (SOP) of each PMF is investigated on the Poincare sphere, and the relationship between wavelength tuning and SOP evolution is also discussed.

  13. [Clustered regularly interspaced short palindromic repeats: structure, function and application--a review].

    Science.gov (United States)

    Cui, Yujun; Li, Yanjun; Yan, Yanfeng; Yang, Ruifu

    2008-11-01

    CRISPRs (Clustered Regularly Interspaced Short Palindromic Repeats), the basis of spoligotyping technology, can provide prokaryotes with heritable adaptive immunity against phages' invasion. Studies on CRISPR loci and their associated elements, including various CAS (CRISPR-associated) proteins and leader sequences, are still in its infant period. We introduce the brief history', structure, function, bioinformatics research and application of this amazing immunity system in prokaryotic organism for inspiring more scientists to find their interest in this developing topic.

  14. Interpretation of polarized Cu K x-ray absorption near-edge-structure spectra of CuO

    Czech Academy of Sciences Publication Activity Database

    Šipr, Ondřej; Šimůnek, Antonín

    2001-01-01

    Roč. 13, - (2001), s. 8519-8525 ISSN 0953-8984 Institutional research plan: CEZ:AV0Z1010914 Keywords : polarized Cu K-edge spectra * CuO * band-structure calculations Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.611, year: 2001

  15. Structuring molecular hydrogen around ionic dopants: Li(+) cations in small pH(2) clusters.

    Science.gov (United States)

    Ponzi, A; Marinetti, F; Gianturco, Franco A

    2009-05-28

    The formation of clusters of molecular hydrogen around a cationic charge, the Li(+) ion, is modelled by treating the global interaction as a sum of potentials where the Li(+)-H(2) forces come from a full anisotropic potential energy surface produced earlier in our group. The H(2)-H(2) interaction is taken from the literature and treated as a spherical potential between structureless bosonic solvent molecules of para-H(2) (pH(2)). The optimization of geometries and the minimum energy values are obtained via a genetic algorithm treatment whose structures are modified at the end to include a modelling of quantum effects. The results of hydrogen clustering around the cationic dopant indicate the presence of marked shell structures which are initially completed by the octahedral arrangement of the first six solvent partners, while the next shells are dominated by the mainly dispersive interaction among pH(2) molecules and show, in larger clusters, less structured solvent collocations around the ionic impurity.

  16. Magnetism, structure and chemical order in small CoPd clusters: A first-principles study

    KAUST Repository

    Mokkath, Junais Habeeb

    2014-01-01

    The structural, electronic and magnetic properties of small ComPdn (N=m+n=8,m=0-N) nanoalloy clusters are studied in the framework of a generalized-gradient approximation to density-functional theory. The optimized cluster structures have a clear tendency to maximize the number of nearest-neighbor CoCo pairs. The magnetic order is found to be ferromagnetic-like (FM) for all the ground-state structures. Antiferromagnetic-like spin arrangements were found in some low-lying isomers. The average magnetic moment per atom μ̄N increases approximately linearly with Co content. A remarkable enhancement of the local Co moments is observed as a result of Pd doping. This is a consequence of the increase in the number of Co d holes, due to CoPd charge transfer, combined with the reduced local coordination. The influence of spin-orbit interactions on the cluster properties is also discussed. © 2013 Elsevier B.V.

  17. Structured free-water clusters near lubricating surfaces are essential in water-based lubrication.

    Science.gov (United States)

    Hou, Jiapeng; Veeregowda, Deepak H; de Vries, Joop; Van der Mei, Henny C; Busscher, Henk J

    2016-10-01

    Water-based lubrication provides cheap and environmentally friendly lubrication and, although hydrophilic surfaces are preferred in water-based lubrication, often lubricating surfaces do not retain water molecules during shear. We show here that hydrophilic (42° water contact angle) quartz surfaces facilitate water-based lubrication to the same extent as more hydrophobic Si crystal surfaces (61°), while lubrication by hydrophilic Ge crystal surfaces (44°) is best. Thus surface hydrophilicity is not sufficient for water-based lubrication. Surface-thermodynamic analyses demonstrated that all surfaces, regardless of their water-based lubrication, were predominantly electron donating, implying water binding with their hydrogen groups. X-ray photoelectron spectroscopy showed that Ge crystal surfaces providing optimal lubrication consisted of a mixture of -O and =O functionalities, while Si crystal and quartz surfaces solely possessed -O functionalities. Comparison of infrared absorption bands of the crystals in water indicated fewer bound-water layers on hydrophilic Ge than on hydrophobic Si crystal surfaces, while absorption bands for free water on the Ge crystal surface indicated a much more pronounced presence of structured, free-water clusters near the Ge crystal than near Si crystal surfaces. Accordingly, we conclude that the presence of structured, free-water clusters is essential for water-based lubrication. The prevalence of structured water clusters can be regulated by adjusting the ratio between surface electron-donating and electron-accepting groups and between -O and =O functionalities. © 2016 The Author(s).

  18. The structure of the nuclear stellar cluster of the Milky Way

    International Nuclear Information System (INIS)

    Schoedel, Rainer; Eckart, Andreas

    2006-01-01

    The structure of the nuclear stellar cluster of the Milky Way is of particular interest because it is the densest stellar cluster in our Galaxy, where the theoretical prediction of the formation of a stellar cusp around the central supermassive black hole, Sagittarius A* (Sgr A*) can be examined. We present high-resolution adaptive optics observations with multiple intermediate band liters of the inner ∼20'' around Sgr A*. From the images, stellar number counts and a detailed map of the interstellar extinction toward the central 0.5 pc of the Milky Way were determined. The extinction map is consistent with a putative southwest-northeast aligned outfbw from the central arcseconds. An azimuthally averaged, crowding and extinction corrected stellar density profle presents clear evidence for the existence of a stellar cusp around Sgr A*. We show that the profle of the surface brightness density is dominated by the brightest stars in the central arcseconds and is different from the shape of the stellar cluster as inferred from the number counts. Several density peaks found in the cluster may indicate clumping, possibly related to the last epoch of star formation in the Galactic Center. There is evidence for a common proper motion of the stars in one of these clumps

  19. Stable structures and potential energy surface of the metallic clusters: Ni, Cu, Ag, Au, Pd, and Pt

    Science.gov (United States)

    Wu, Xia; Sun, Yan

    2017-06-01

    Metallic clusters have been widely studied due to their special electrical, optical, and catalytic properties. The many-body Gupta potential is applied to describe the interatomic interaction of Ni, Cu, Ag, Au, Pd, and Pt clusters, and their global minimal structures within 100 atoms are optimized using dynamic lattice searching (DLS) method. The configurational distribution of global minima is analyzed, and the geometrical difference among these clusters is demonstrated. Results show that the dominant motif of Ni and Cu clusters is the icosahedron, and in Ag and Au clusters the number of decahedra is slightly larger than that of the icosahedra. However, more face-centered cubic (fcc), stacking fault fcc, and amorphous structures are formed in Au clusters than in Ag clusters. Furthermore, the main motif of Pd and Pt clusters is the decahedron. In particular, Ni98 adopts a Leary tetrahedral motif, and Pt54 is a central vacant icosahedron. The difference related to the potential parameters of these metallic clusters is further investigated by energy analysis. Moreover, the potential energy surfaces (PES) of 38-atom metallic clusters is characterized in terms of conformational analysis. It was found that the sequence of the number of local minima on the PES from large to low is Ni, Cu, Ag, Pt, Pd, and Au.

  20. Spatial-frequency structure and polarization phasometry of coherent images of biological polycrystalline networks

    Science.gov (United States)

    Angelsky, Pavlo O.; Trifonyuk, L.

    2013-06-01

    Our research is aimed at designing an experimental method of Fourier laser polarization phasometry of the layers of human effusion for an express determining the potentialities of diagnostics of pathological changes in mammary gland basing on polarization analysis of laser images of the biopsy of the uterine wall tissue in order to differentiate benign (fibromioma) and malignant (adenocarcinoma).

  1. Exploring the atomic structure of 1.8 nm monolayer-protected gold clusters with aberration-corrected STEM

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Jian; Jian, Nan; Ornelas, Isabel; Pattison, Alexander J. [Nanoscale Physics Research Laboratory, School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom); Lahtinen, Tanja; Salorinne, Kirsi [Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä (Finland); Häkkinen, Hannu [Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä (Finland); Department of Physics, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä (Finland); Palmer, Richard E., E-mail: richardepalmerwork@yahoo.com [Nanoscale Physics Research Laboratory, School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom)

    2017-05-15

    Monolayer-protected (MP) Au clusters present attractive quantum systems with a range of potential applications e.g. in catalysis. Knowledge of the atomic structure is needed to obtain a full understanding of their intriguing physical and chemical properties. Here we employed aberration-corrected scanning transmission electron microscopy (ac-STEM), combined with multislice simulations, to make a round-robin investigation of the atomic structure of chemically synthesised clusters with nominal composition Au{sub 144}(SCH{sub 2}CH{sub 2}Ph){sub 60} provided by two different research groups. The MP Au clusters were “weighed” by the atom counting method, based on their integrated intensities in the high angle annular dark field (HAADF) regime and calibrated exponent of the Z dependence. For atomic structure analysis, we compared experimental images of hundreds of clusters, with atomic resolution, against a variety of structural models. Across the size range 123–151 atoms, only 3% of clusters matched the theoretically predicted Au{sub 144}(SR){sub 60} structure, while a large proportion of the clusters were amorphous (i.e. did not match any model structure). However, a distinct ring-dot feature, characteristic of local icosahedral symmetry, was observed in about 20% of the clusters. - Highlights: • Chemically synthesised gold clusters were “weighed” by atom counting to get true size. • Image simulations show a few percent of clusters have the predicted atomic structure. • But a specific ring-dot feature indicates local icosahedral order in many clusters.

  2. Structures, Hydration, and Electrical Mobilities of Bisulfate Ion-Sulfuric Acid-Ammonia/Dimethylamine Clusters: A Computational Study.

    Science.gov (United States)

    Tsona, Narcisse T; Henschel, Henning; Bork, Nicolai; Loukonen, Ville; Vehkamäki, Hanna

    2015-09-17

    Despite the well-established role of small molecular clusters in the very first steps of atmospheric particle formation, their thermochemical data are still not completely available due to limitation of the experimental techniques to treat such small clusters. We have investigated the structures and the thermochemistry of stepwise hydration of clusters containing one bisulfate ion, sulfuric acid, base (ammonia or dimethylamine), and water molecules using quantum chemical methods. We found that water facilitates proton transfer from sulfuric acid or the bisulfate ion to the base or water molecules, and depending on the hydration level, the sulfate ion was formed in most of the base-containing clusters. The calculated hydration energies indicate that water binds more strongly to ammonia-containing clusters than to dimethylamine-containing and base-free clusters, which results in a wider hydrate distribution for ammonia-containing clusters. The electrical mobilities of all clusters were calculated using a particle dynamics model. The results indicate that the effect of humidity is negligible on the electrical mobilities of molecular clusters formed in the very first steps of atmospheric particle formation. The combination of the results of this study with those previously published on the hydration of neutral clusters by our group provides a comprehensive set of thermochemical data on neutral and negatively charged clusters containing sulfuric acid, ammonia, or dimethylamine.

  3. Automated Clustering Analysis of Immunoglobulin Sequences in Chronic Lymphocytic Leukemia Based on 3D Structural Descriptors

    DEFF Research Database (Denmark)

    Marcatili, Paolo; Mochament, Konstantinos; Agathangelidis, Andreas

    2016-01-01

    (4.5%) subset #4 model (subsets #4 and #8 concern IgG CLL, in itself a rarity for CLL). These findings support that the innovative workflow described here enables robust clustering of 3D models produced from Ig sequences from patients with CLL. Furthermore, they indicate that CLL classification based...... study, we used the structure prediction tools PIGS and I-TASSER for creating the 3D models and the TM-align algorithm to superpose them. The innovation of the current methodology resides in the usage of methods adapted from 3D content-based search methodologies to determine the local structural...

  4. Investigation of the cluster structure in aqueous suspensions of nanodiamonds by small-angle neutron scattering

    Directory of Open Access Journals (Sweden)

    L. A. Bulavin

    2015-07-01

    Full Text Available The paper presents the results of the structural study of various types of the water-detonation nanodiamond liquid systems, which are obtained by small-angle scattering of thermal neutrons. It was shown that in the mass fraction range (0.3 - 1.8 % the experimental spectra are well described by a two-level model of unified exponential/power-law approach. The resulting structural parameters allowed us to estimate the aggregation number in the studied systems. Sizes of the nanodiamond particles and their clusters are found as well as the fractal dimension of the latter.

  5. Investigation of the cluster structure in aqueous suspensions of nanodiamonds by small-angle neutron scattering

    International Nuclear Information System (INIS)

    Bulavin, L.A.; Tomchuk, O.V.; Avdeev, M.V.

    2015-01-01

    The paper presents the results of the structural study of various types of the water-detonation nanodiamond liquid systems, which are obtained by small-angle scattering of thermal neutrons. It was shown that in the mass fraction range (0.3/1.8) % the experimental spectra are well described by a two-level model of unified exponential/power-law approach. The resulting structural parameters allowed us to estimate the aggregation number in the studied systems. Sizes of the nanodiamond particles and their clusters are found as well as the fractal dimension of the latter

  6. Gd-doped GaN studied with element specificity: Very small polarization of Ga, paramagnetism of Gd and the formation of magnetic clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ney, A., E-mail: ney@maglomat.d [Fachbereich Physik and Center for Nanointegration Duisburg-Essen (CeNIDE), Universitaet Duisburg-Essen, Lotharstr. 1, D-47057 Duisburg (Germany); Kammermeier, T.; Ollefs, K.; Ney, V.; Ye, S. [Fachbereich Physik and Center for Nanointegration Duisburg-Essen (CeNIDE), Universitaet Duisburg-Essen, Lotharstr. 1, D-47057 Duisburg (Germany); Dhar, S. [Fachbereich Physik and Center for Nanointegration Duisburg-Essen (CeNIDE), Universitaet Duisburg-Essen, Lotharstr. 1, D-47057 Duisburg (Germany); Paul-Drude-Institut fuer Festkoerperelektronik, Hausvogteiplatz 5-7, D-10117 Berlin (Germany); Ploog, K.H. [Paul-Drude-Institut fuer Festkoerperelektronik, Hausvogteiplatz 5-7, D-10117 Berlin (Germany); Roever, M.; Malindretos, J.; Rizzi, A. [IV. Physikalisches Institut and Virtual Institute of Spinelectronics (VISel), Georg August Universitaet Goettingen, D-37077 Goettingen (Germany); Wilhelm, F.; Rogalev, A. [European Synchrotron Radiation Facility (ESRF), 6 Rue Jules Horowitz, BP 220, 38043 Grenoble Cedex (France)

    2010-05-15

    Element specific X-ray linear dichroism (XLD), X-ray magnetic circular dichroism (XMCD) at the Ga K- and Ga and Gd L{sub 3}-edges and magnetic resonance measurements have been carried out on Gd:GaN grown by molecular beam epitaxy with different Gd concentrations. XMCD studies at the Ga K-edge reveal only a very weak magnetic polarization, which is too small to account for the colossal moments reported before by SQUID. In the dilute limit we can show by XLD that the majority of the Gd dopant atoms go to substitutional Ga sites. XMCD studies demonstrate that the Gd sublattice behaves paramagnetic which is in contrast to integral SQUID measurements. The absence of ferromagnetic order at room temperature is corroborated by magnetic resonance studies. First signatures of phase separation are visible. At higher Gd concentrations phase separation is found by XLD. In such samples ferromagnetic-like order is consistently found by SQUID, XMCD and magnetic resonance which is characteristic for a blocked superparamagnetic ensemble. In turn, phase separated ferromagnetic Gd/GdN clusters cannot account for magnetic order observed at and above 300 K by SQUID.

  7. The respiratory arsenite oxidase: structure and the role of residues surrounding the rieske cluster.

    Directory of Open Access Journals (Sweden)

    Thomas P Warelow

    Full Text Available The arsenite oxidase (Aio from the facultative autotrophic Alphaproteobacterium Rhizobium sp. NT-26 is a bioenergetic enzyme involved in the oxidation of arsenite to arsenate. The enzyme from the distantly related heterotroph, Alcaligenes faecalis, which is thought to oxidise arsenite for detoxification, consists of a large α subunit (AioA with bis-molybdopterin guanine dinucleotide at its active site and a 3Fe-4S cluster, and a small β subunit (AioB which contains a Rieske 2Fe-2S cluster. The successful heterologous expression of the NT-26 Aio in Escherichia coli has resulted in the solution of its crystal structure. The NT-26 Aio, a heterotetramer, shares high overall similarity to the heterodimeric arsenite oxidase from A. faecalis but there are striking differences in the structure surrounding the Rieske 2Fe-2S cluster which we demonstrate explains the difference in the observed redox potentials (+225 mV vs. +130/160 mV, respectively. A combination of site-directed mutagenesis and electron paramagnetic resonance was used to explore the differences observed in the structure and redox properties of the Rieske cluster. In the NT-26 AioB the substitution of a serine (S126 in NT-26 for a threonine as in the A. faecalis AioB explains a -20 mV decrease in redox potential. The disulphide bridge in the A. faecalis AioB which is conserved in other betaproteobacterial AioB subunits and the Rieske subunit of the cytochrome bc 1 complex is absent in the NT-26 AioB subunit. The introduction of a disulphide bridge had no effect on Aio activity or protein stability but resulted in a decrease in the redox potential of the cluster. These results are in conflict with previous data on the betaproteobacterial AioB subunit and the Rieske of the bc 1 complex where removal of the disulphide bridge had no effect on the redox potential of the former but a decrease in cluster stability was observed in the latter.

  8. Formation of laser-induced periodic surface structures (LIPSS) on tool steel by multiple picosecond laser pulses of different polarizations

    Energy Technology Data Exchange (ETDEWEB)

    Gregorčič, Peter, E-mail: peter.gregorcic@fs.uni-lj.si [Faculty of Mechanical Engineering, University of Ljubljana, Aškerčeva 6, 1000 Ljubljana (Slovenia); Sedlaček, Marko; Podgornik, Bojan [Institute of Metals and Technology, Lepi pot 11, 1000 Ljubljana (Slovenia); Reif, Jürgen [Brandenburgische Technische Universitaet – BTU Cottbus-Senftenberg, Platz der Deutschen Einheit 1, 03046 Cottbus (Germany)

    2016-11-30

    Highlights: • Low number of differently polarized ps laser pulses is superimposed on tool steel. • Last pulses determine the ripples orientation for single spot and coherent traces. • Previously formed structures are overridden by later incident pulses. • Ripples contrast depends on total exposure, independent on pulses’ polarization. • Weak role of pre-formed structures makes interference scenarios questionable. - Abstract: Laser-induced periodic surface structures (LIPSS) are produced on cold work tool steel by irradiation with a low number of picosecond laser pulses. As expected, the ripples, with a period of about 90% of the laser wavelength, are oriented perpendicular to the laser polarization. Subsequent irradiation with the polarization rotated by 45° or 90° results in a corresponding rotation of the ripples. This is visible already with the first pulse and becomes almost complete – erasing the previous orientation – after as few as three pulses. The phenomenon is not only observed for single-spot irradiation but also for writing long coherent traces. The experimental results strongly defy the role of surface plasmon-polaritons as the predominant key to LIPSS formation.

  9. Structural polarity and dynamics of male germline stem cells in the milkweed bug (Oncopeltus fasciatus).

    Science.gov (United States)

    Schmidt, Esther D; Dorn, August

    2004-11-01

    The male germline stem cells (GSCs) of the milkweed bug present an extraordinary structural polarity that is, to our knowledge, unequalled by any other type of stem cells. They consist of a perikaryon and numerous projections arising from the cell pole directed toward the apical cells, the proposed niche of the GSCs. The projections can traverse a considerable distance until their terminals touch the apical cells. From hatching until death, the GSC projections undergo conspicuous changes, the sequence of which has been deduced from observations of all developmental stages. Projection formation starts from lobular cell protrusions showing trabecular ingrowths of the cell membrane. Finger-like projections result from a process of growth and "carving out". The newly formed projections contain mostly only free ribosomes other than a few mitochondria. A stereotyped degradation process commences in the projection terminals: profiles of circular, often concentric, cisternae of rough endoplasmic reticulum appear and turn into myelin bodies, whereas mitochondria become more numerous. The cytoplasm vesiculates, lysosomal bodies appear, and mitochondria become swollen. At the same time, the projection terminals are segregated by transverse ingrowths of the cell membrane. Finally, autophagic vacuoles and myelin bodies fill the segregated terminals, which then rupture. Simultaneously, new projections seem to sprout from the perikaryon of the GSCs. These dynamics, which are not synchronized among the GSCs, indicate that a novel type of signal exchange and transduction between the stem cells and their niche is involved in the regulation of asymmetric versus symmetric division of GSCs.

  10. Study of magnetic thin films by polarized neutron reflectivity. Off-specular diffusion on periodical structures

    International Nuclear Information System (INIS)

    Ott, F.

    1998-01-01

    Theoretical (Zeeman energy effects) and experimental (beam polarisation problems) progress have been made in the understanding of polarized neutron reflectivity with polarisation analysis. It has been shown that modelization and numerical simulations makes it possible to avoid to have to systematically measure a full set of reflectivity curves for each field and temperature condition. It has been possible to determine a magnetic profile as a function of the field in a magnetic bilayer system by using only a few points in the reciprocal space. This technique allows to considerable reduce the experiment time. In single nickel layer systems, we have shown that it is possible to induce magnetic rotation inhomogeneities when these systems are subjects to deformation strains. The effect are related to magneto-elastic constants gradients. In trilayer systems, with a ME constant modulation, we have been able to induce large magnetic rotation gradients. A new magneto-optic technique to measure the magnetization direction without rotating the magnetic field has been developed. The field of neutron reflectivity has been extended to off-specular studies. It has been possible to account quantitatively of the off-specular diffusion on 2-D model systems (prepared by optical lithography). This new technique should make it possible in the future to determine magnetic structures with a in-depth as well as lateral resolution. (author)

  11. Polarization-independent terahertz wave modulator based on graphene-silicon hybrid structure

    Science.gov (United States)

    Liang-Liang, Du; Quan, Li; Shao-Xian, Li; Fang-Rong, Hu; Xian-Ming, Xiong; Yan-Feng, Li; Wen-Tao, Zhang; Jia-Guang, Han

    2016-02-01

    In this study, we propose and demonstrate a broadband polarization-independent terahertz modulator based on graphene/silicon hybrid structure through a combination of continuous wave optical illumination and electrical gating. Under a pump power of 400 mW and the voltages ranging from -1.8 V to 1.4 V, modulation depths in a range of -23%-62% are achieved in a frequency range from 0.25 THz to 0.65 THz. The modulator is also found to have a transition from unidirectional modulation to bidirectional modulation with the increase of pump power. Combining the Raman spectra and Schottky current-voltage characteristics of the device, it is found that the large amplitude modulation is ascribed to the electric-field controlled carrier concentration in silicon with assistance of the graphene electrode and Schottky junction. Project supported by the National Natural Science Foundation of China (Grant No. 61565004), the Natural Science Foundation of Guangxi Zhuang Autonomous Region, China (Grant Nos. 2013GXNSFDA019002 and 2014GXNSFGA118003), the Guangxi Scientific Research and Technology Development Program, China (Grant No. 1598017-1), the Guilin Scientific Research and Technology Development Program, China (Grant Nos. 20140127-1 and 20150133-3), and the Special Funds for Distinguished Experts of Guangxi Zhuang Autonomous Region, China.

  12. Tailoring electronic structure of α-AlH3 to enhance spin polarization: Insights from density functional calculations

    Science.gov (United States)

    Lu, Yi-Lin; Dong, Shengjie; Zhou, Baozeng; Sun, Lili; Zhao, Hui; Wu, Ping

    2017-09-01

    The effects of 3d transition metals doping on the structural, electronic, and magnetic properties of aluminum hydride were investigated based on spin-polarized first-principles calculations. The studies indicated that V, Cr, Mn, and Fe doping could produce polarization of high-spin state, while Co and Ni doping would induce polarization of low-spin state. It was found that the magnetic ground state depended on the distance between two substitutions and the long-range ferromagnetic coupling was achieved upon doping V, Mn, and Fe. The present work indicated that the introduced 3d-block dopants could tailor aluminum hydride into either a potential half-metallic or n-type magnetic semiconductor by tuning the valence electrons of the impurities. The main findings of this work pointed out the possibilities of the applications of hydrides in future hydride electronics and spintronics.

  13. Mapping geological structures in bedrock via large-scale direct current resistivity and time-domain induced polarization tomography

    DEFF Research Database (Denmark)

    Rossi, Matteo; Olsson, Per-Ivar; Johansson, Sara

    2017-01-01

    An investigation of geological conditions is always a key point for planning infrastructure constructions. Bedrock surface and rock quality must be estimated carefully in the designing process of infrastructures. A large direct-current resistivity and time-domain induced-polarization survey has b...... been performed in Dalby, Lund Municipality, southern Sweden, with the aim of mapping lithological variations in bedrock. The geology at the site is characterised by Precambrian granitic gneisses and amphibolites, which are intensely deformed, fractured, and partly weathered. In addition......-polarization profiles. The direct-current resistivity and time-domain induced-polarization methodology proved to be a suitable technique for extensively mapping weathered zones with poor geotechnical characteristics and tectonic structures, which can lead to severe problems for infrastructure construction and....../or constitute risk zones for aquifer contamination....

  14. Measurement of the Spin Structure Function of the Neutron G1(N) from Deep Inelastic Scattering of Polarized Electrons from Polarized Neutrons in He-3

    Energy Technology Data Exchange (ETDEWEB)

    Dunn, J

    2004-01-06

    Polarized electrons of energies 19.42, 22.67, and 25.5 GeV were scattered off a polarized {sup 3}He target at SLAC's End Station A to measure the spin asymmetry of the neutron. From this asymmetry, the spin dependent structure function g{sub 1}{sup n}(x) was determined over a range in x from 0.03 to 0.6 with an average Q{sup 2} of 2 (GeV/C){sup 2}. The value of the integral of g{sub 1}{sup n} over x is {integral}g{sub 1}{sup n}(x)dx = -0.036 {+-} 0.009. The results were interpreted in the frame work of the Quark Parton Model (QPM) and used to test the Ellis-Jaffe and Bjorken sum rules. The value of the integral is 2.6 standard deviations from the Ellis-Jaffe prediction while the Bjorken sum rule was found to be in agreement with this data and proton data from SMC and E-143.

  15. Structural dynamics of N-ethylpropionamide clusters examined by nonlinear infrared spectroscopy

    International Nuclear Information System (INIS)

    Wang, Jianping; Yang, Fan; Zhao, Juan; Shi, Jipei

    2015-01-01

    In this work, the structural dynamics of N-ethylpropionamide (NEPA), a model molecule of β-peptides, in four typical solvents (DMSO, CH 3 CN, CHCl 3 , and CCl 4 ), were examined using the N—H stretching vibration (or the amide-A mode) as a structural probe. Steady-state and transient infrared spectroscopic methods in combination with quantum chemical computations and molecular dynamics simulations were used. It was found that in these solvents, NEPA exists in different aggregation forms, including monomer, dimer, and oligomers. Hydrogen-bonding interaction and local-solvent environment both affect the amide-A absorption profile and its vibrational relaxation dynamics and also affect the structural dynamics of NEPA. In particular, a correlation between the red-shifted frequency for the NEPA monomer from nonpolar to polar solvent and the vibrational excitation relaxation rate of the N—H stretching mode was observed

  16. Exploring the atomic structure of 1.8nm monolayer-protected gold clusters with aberration-corrected STEM.

    Science.gov (United States)

    Liu, Jian; Jian, Nan; Ornelas, Isabel; Pattison, Alexander J; Lahtinen, Tanja; Salorinne, Kirsi; Häkkinen, Hannu; Palmer, Richard E

    2017-05-01

    Monolayer-protected (MP) Au clusters present attractive quantum systems with a range of potential applications e.g. in catalysis. Knowledge of the atomic structure is needed to obtain a full understanding of their intriguing physical and chemical properties. Here we employed aberration-corrected scanning transmission electron microscopy (ac-STEM), combined with multislice simulations, to make a round-robin investigation of the atomic structure of chemically synthesised clusters with nominal composition Au 144 (SCH 2 CH 2 Ph) 60 provided by two different research groups. The MP Au clusters were "weighed" by the atom counting method, based on their integrated intensities in the high angle annular dark field (HAADF) regime and calibrated exponent of the Z dependence. For atomic structure analysis, we compared experimental images of hundreds of clusters, with atomic resolution, against a variety of structural models. Across the size range 123-151 atoms, only 3% of clusters matched the theoretically predicted Au 144 (SR) 60 structure, while a large proportion of the clusters were amorphous (i.e. did not match any model structure). However, a distinct ring-dot feature, characteristic of local icosahedral symmetry, was observed in about 20% of the clusters. Copyright © 2017. Published by Elsevier B.V.

  17. Effects of Heme Electronic Structure and Distal Polar Interaction on Functional and Vibrational Properties of Myoglobin.

    Science.gov (United States)

    Kanai, Yuki; Nishimura, Ryu; Nishiyama, Kotaro; Shibata, Tomokazu; Yanagisawa, Sachiko; Ogura, Takashi; Matsuo, Takashi; Hirota, Shun; Neya, Saburo; Suzuki, Akihiro; Yamamoto, Yasuhiko

    2016-02-15

    We analyzed the oxygen (O2) and carbon monoxide (CO) binding properties, autoxidation reaction rate, and FeO2 and FeCO vibrational frequencies of the H64Q mutant of sperm whale myoglobin (Mb) reconstituted with chemically modified heme cofactors possessing a variety of heme Fe electron densities (ρ(Fe)), and the results were compared with those for the previously studied native [Shibata, T. et al. J. Am. Chem. Soc. 2010, 132, 6091-6098], and H64L [Nishimura, R. et al. Inorg. Chem. 2014, 53, 1091-1099], and L29F [Nishimura, R. et al. Inorg. Chem. 2014, 53, 9156-9165] mutants in order to elucidate the effect of changes in the heme electronic structure and distal polar interaction contributing to stabilization of the Fe-bound ligand on the functional and vibrational properties of the protein. The study revealed that, as in the cases of the previously studied native protein [Shibata, T. et al. Inorg. Chem. 2012, 51, 11955-11960], the O2 affinity and autoxidation reaction rate of the H64Q mutant decreased with a decrease in ρ(Fe), as expected from the effect of a change in ρ(Fe) on the resonance between the Fe(2+)-O2 bond and Fe(3+)-O2(-)-like species in the O2 form, while the CO affinity of the protein is independent of a change in ρ(Fe). We also found that the well-known inverse correlation between the frequencies of Fe-bound CO (ν(CO)) and Fe-C (ν(FeC)) stretching [Li, X.-Y.; Spiro, T. G. J. Am. Chem. Soc. 1988, 110, 6024-6033] is affected differently by changes in ρ(Fe) and the distal polar interaction, indicating that the effects of the two electronic perturbations due to the chemical modification of a heme cofactor and the replacement of nearby amino acid residues on the resonance between the two alternative canonical forms of the FeCO fragment in the protein are slightly different from each other. These findings provide a new insight for deeper understanding of the functional regulation of the protein.

  18. Temperature dependence measurements and structural characterization of trimethyl ammonium ionic liquids with a highly polar solvent.

    Science.gov (United States)

    Attri, Pankaj; Venkatesu, Pannuru; Hofman, T

    2011-08-25

    We report the synthesis and characterization of a series of an ammonium ionic liquids (ILs) containing acetate, dihydrogen phosphate, and hydrogen sulfate anions with a common cation. To characterize the thermophysical properties of these newly synthesized ILs with the highly polar solvent N,N-dimethylformamide (DMF), precise measurements such as densities (ρ) and ultrasonic sound velocities (u) over the whole composition range have been performed at atmospheric pressure and over wide temperature ranges (25-50 °C). The excess molar volume (V(E)) and the deviation in isentropic compressibilities (Δκ(s)) were predicted using these temperature dependence properties as a function of the concentration of ILs. The Redlich-Kister polynomial was used to correlate the results. The ILs investigated in the present study included trimethylammonium acetate [(CH(3))(3)NH][CH(3)COO] (TMAA), trimethylammonium dihydrogen phosphate [(CH(3))(3)NH][H(2)PO(4)] (TMAP), and trimethylammonium hydrogen sulfate [(CH(3))(3)NH][HSO(4)] (TMAS). The intermolecular interactions and structural effects were analyzed on the basis of the measured and the derived properties. In addition, the hydrogen bonding between ILs and DMF has been demonstrated using semiempirical calculations with help of Hyperchem 7. A qualitative analysis of the results is discussed in terms of the ion-dipole, ion-pair interactions, and hydrogen bonding between ILs and DMF molecules and their structural factors. The influence of the anion of the protic IL, namely, acetate (CH(3)COO), dihydrogen phosphate (H(2)PO(4)), and hydrogen sulfate (HSO(4)), on the thermophysical properties is also provided. © 2011 American Chemical Society

  19. Polarization dependent micro-structuring of silicon with a femtosecond laser

    International Nuclear Information System (INIS)

    Al-Khazraji, H.; Bhardwaj, V.R.

    2015-01-01

    Highlights: • We demonstrate polarization sensitive rim formation around an ablation crater in silicon. • In n-type and intrinsic silicon, the rim height asymmetry is along laser polarization. • In p-type silicon, the rim height asymmetry is perpendicular to laser polarization. • Field enhancement during light-plasma interaction causes asymmetric energy deposition. • Motion of the molten material from the ablation center causes asymmetric rim formation. - Abstract: We experimentally demonstrate formation of a sub-micron rim around femtosecond laser ablated crater on silicon whose height and width were sensitive to laser polarization. Except for circularly polarized light we show that the rim height and width were asymmetric – larger along the direction of the laser polarization for n-type and intrinsic silicon, while in p-type silicon the asymmetry was perpendicular. Polarization dependent rim formation is attributed to the transient light–plasma interaction that gives rise to local-field enhancements resulting in an asymmetric electron density and energy deposition. Picoseconds later when the electron energy is transferred to the lattice, the asymmetry is retained in the temperature distribution within the interaction region. The temperature distribution eventually leads to non-symmetric radial outward fluid motion of a thin layer of molten material from the centre of the ablation crater that subsequently re-solidifies on a nanosecond timescale.

  20. Investigating the internal structure of galaxies and clusters through strong gravitational lensing

    Science.gov (United States)

    Jigish Gandhi, Pratik; Grillo, Claudio; Bonamigo, Mario

    2018-01-01

    Gravitational lensing studies have radically improved our understanding of the internal structure of galaxies and cluster-scale systems. In particular, the combination of strong lensing and stellar dynamics or stellar population synthesis models have made it possible to characterize numerous fundamental properties of the galaxies as well as dark matter halos and subhalos with unprecedented robustness and accuracy. Here we demonstrate the usefulness and accuracy of strong lensing as a probe for characterising the properties of cluster members as well as dark matter halos, to show that such characterisation carried out via lensing analyses alone is as viable as those carried out through a combination of spectroscopy and lensing analyses.Our study uses focuses on the early-type galaxy cluster MACS J1149.5+2223 at redshift 0.54 in the Hubble Frontier Fields (HFF) program, where the first magnified and spatially resolved multiple images of supernova (SN) “Refsdal” and its late-type host galaxy at redshift 1.489 were detected. The Refsdal system is unique in being the first ever multiply-imaged supernova, with it’s first four images appearing in an Einstein Cross configuration around one of the cluster members in 2015. In our lensing analyses we use HST data of the multiply-imaged SN Refsdal to constrain the dynamical masses, velocity dispersions, and virial radii of individual galaxies and dark matter halos in the MACS J1149.5+2223 cluster. For our lensing models we select a sample of 300 cluster members within approximately 500 kpc from the BCG, and a set of reliable multiple images associated with 18 distinct knots in the SN host spiral galaxy, as well as multiple images of the supernova itself. Our results provide accurate measurements of the masses, velocity dispersions, and radii of the cluster’s dark matter halo as well as three chosen members galaxies, in strong agreement with those obtained by Grillo et al 2015, demonstrating the usefulness of strong

  1. Melodic pattern discovery by structural analysis via wavelets and clustering techniques

    DEFF Research Database (Denmark)

    Velarde, Gissel; Meredith, David

    We present an automatic method to support melodic pattern discovery by structural analysis of symbolic representations by means of wavelet analysis and clustering techniques. In previous work, we used the method to recognize the parent works of melodic segments, or to classify tunes into tune......) with the Haar wavelet. The returning wavelet coefficients are used to set local boundaries at different time-scales, considering the coefficients’ zero crossings, local maxima or local extrema. The wavelet coefficients are also used to represent segments in a transposition invariant manner. We use k-means...... to cluster melodic segments into groups of measured similarity and obtain a raking of the most prototypical melodic segments or patterns and their occurrences. We test the method on the JKU Patterns Development Database and evaluate it based on the ground truth defined by the MIREX 2013 Discovery of Repeated...

  2. Bimetallic octahedral ruthenium-nickel carbido cluster complexes. Synthesis and structural characterization.

    Science.gov (United States)

    Saha, Sumit; Zhu, Lei; Captain, Burjor

    2013-03-04

    The reaction of Ru5(CO)15(μ5-C) with Ni(COD)2 in acetonitrile at 80 °C affords the bimetallic octahedral ruthenium-nickel cluster complex Ru5Ni(NCMe)(CO)15(μ6-C), 3. The acetonitrile ligand in 3 can be replaced by CO and NH3 to yield Ru5Ni(CO)16(μ6-C), 4, and Ru5Ni(NH3)(CO)15(μ6-C), 5, respectively. Photolysis of compound 3 in benzene and toluene solvent yielded the η(6)-coordinated benzene and toluene Ru5Ni carbido cluster complexes Ru5Ni(CO)13(η(6)-C6H6)(μ6-C), 6, and Ru5Ni(CO)13(η(6)-C7H8)(μ6-C), 7, respectively. All five new compounds were structurally characterized by single-crystal X-ray diffraction analyses.

  3. Isolated electrostatic structures observed throughout the Cluster orbit: relationship to magnetic field strength

    Directory of Open Access Journals (Sweden)

    J. S. Pickett

    2004-07-01

    Full Text Available Isolated electrostatic structures are observed throughout much of the 4RE by 19.6RE Cluster orbit. These structures are observed in the Wideband plasma wave instrument's waveform data as bipolar pulses (one positive and one negative peak in the electric field amplitude and tripolar pulses (two positive and one negative peak, or vice versa. These structures are observed at all of the boundary layers, in the solar wind and magnetosheath, and along auroral field lines at 4.5-6.5RE. Using the Wideband waveform data from the various Cluster spacecraft we have carried out a survey of the amplitudes and time durations of these structures and how these quantities vary with the local magnetic field strength. Such a survey has not been carried out before, and it reveals certain characteristics of solitary structures in a finite magnetic field, a topic still inadequately addressed by theories. We find that there is a broad range of electric field amplitudes at any specific magnetic field strength, and there is a general trend for the electric field amplitudes to increase as the strength of the magnetic field increases over a range of 5 to 500nT. We provide a possible explanation for this trend that relates to the structures being Bernstein-Greene-Kruskal mode solitary waves. There is no corresponding dependence of the duration of the structures on the magnetic field strength, although a plot of these two quantities reveals the unexpected result that with the exception of the magnetosheath, all of the time durations for all of the other regions are comparable, whereas the magnetosheath time durations clearly are in a different category of much smaller time duration. We speculate that this implies that the structures are much smaller in size. The distinctly different pulse durations for the magnetosheath pulses indicate the possibility that the pulses are generated by a mechanism which is different from the mechanism operating in other regions.

  4. Polarized Raman study on the lattice structure of BiFeO3 films prepared by pulsed laser deposition

    KAUST Repository

    Yang, Yang

    2014-11-01

    Polarized Raman spectroscopy was used to study the lattice structure of BiFeO3 films on different substrates prepared by pulsed laser deposition. Interestingly, the Raman spectra of BiFeO3 films exhibit distinct polarization dependences. The symmetries of the fundamental Raman modes in 50-700 cm-1 were identified based on group theory. The symmetries of the high order Raman modes in 900-1500 cm-1 of BiFeO3 are determined for the first time, which can provide strong clarifications to the symmetry of the fundamental peaks in 400-700 cm-1 in return. Moreover, the lattice structures of BiFeO3 films are identified consequently on the basis of Raman spectroscopy. BiFeO3 films on SrRuO3 coated SrTiO3 (0 0 1) substrate, CaRuO3 coated SrTiO3 (0 0 1) substrate and tin-doped indium oxide substrate are found to be in the rhombohedral structure, while BiFeO3 film on SrRuO3 coated Nb: SrTiO3 (0 0 1) substrate is in the monoclinic structure. Our results suggest that polarized Raman spectroscopy would be a feasible tool to study the lattice structure of BiFeO3 films.

  5. Comparative analysis of the structure of sterically stabilized ferrofluids on polar carriers by small-angle neutron scattering.

    Science.gov (United States)

    Avdeev, M V; Aksenov, V L; Balasoiu, M; Garamus, V M; Schreyer, A; Török, Gy; Rosta, L; Bica, D; Vékás, L

    2006-03-01

    Results of experiments on small-angle neutron scattering from ferrofluids on polar carriers (pentanol, water, methyl-ethyl-ketone), with double-layer sterical stabilization of magnetic nanoparticles, are reported. Several types of spatial structural organization are observed. The structure of highly stable pentanol-based samples is similar to that of stable ferrofluids based on organic non-polar carriers (e.g., benzene) with mono-layer covered magnetic nanoparticles. At the same time, the effect of the interparticle interaction on the scattering is stronger in polar ferrofluids because of the structural difference in the surfactant shell. The structure of the studied methyl-ethyl-ketone- and water-based ferrofluids essentially different from the previous case. The formation of large (>100 nm in size) elongated or fractal aggregates, respectively, is detected even in the absence of external magnetic field, which corresponds to weaker stability of these types of ferrofluids. The structure of the fractal aggregates in water-based ferrofluids does not depend on the particle concentration, but it is sensitive to temperature. A temperature increase results in a decrease in their fractal dimension reflecting destruction of the aggregates. In addition, in water-based ferrofluids these aggregates consist of small (radius approximately 10 nm) and temperature-stable primary aggregates.

  6. First Cluster results of the magnetic field structure of the mid- and high-altitude cusps

    Directory of Open Access Journals (Sweden)

    P. J. Cargill

    2001-09-01

    Full Text Available Magnetic field measurements from the four Cluster spacecraft from the mid- and high-altitude cusp are presented. Cluster underwent two encounters with the mid-altitude cusp during its commissioning phase (24 August 2000. Evidence for field-aligned currents (FACs was seen in the data from all three operating spacecraft from northern and southern cusps. The extent of the FACs was of the order of 1 RE in the X-direction, and at least 300 km in the Y-direction. However, fine-scale field structures with scales of the order of the spacecraft separation (300 km were observed within the FACs. In the northern crossing, two of the spacecraft appeared to lie along the same magnetic field line, and observed very well matched signals. However, the third spacecraft showed evidence for structuring transverse to the field on scales of a few hundred km. A crossing of the high-altitude cusp from 13 February 2001 is presented. It is revealed to be a highly dynamic structure with the boundaries moving with velocities ranging from a few km/s to tens of km/s, and having structure on timescales ranging from less than one minute up to several minutes. The cusp proper is associated with the presence of a very disordered magnetic field, which is entirely different from the magnetosheath turbulence.Key words. Magnetospheric physics (current systems; magnetopause, cusp, and boundary layers – Space plasma physics (discontinuities

  7. Infrared spectroscopic studies on the cluster size dependence of charge carrier structure in nitrous oxide cluster anions

    International Nuclear Information System (INIS)

    Thompson, Michael C.; Weber, J. Mathias

    2016-01-01

    We report infrared photodissociation spectra of nitrous oxide cluster anions of the form (N 2 O) n O − (n = 1–12) and (N 2 O) n − (n = 7–15) in the region 800–1600 cm −1 . The charge carriers in these ions are NNO 2 − and O − for (N 2 O) n O − clusters with a solvation induced core ion switch, and N 2 O − for (N 2 O) n − clusters. The N–N and N–O stretching vibrations of N 2 O − (solvated by N 2 O) are reported for the first time, and they are found at (1595 ± 3) cm −1 and (894 ± 5) cm −1 , respectively. We interpret our infrared spectra by comparison with the existing photoelectron spectroscopy data and with computational data in the framework of density functional theory.

  8. Many-body effects on the structures and stability of Ba{sup 2+}Xe{sub n} (n = 1–39, 54) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Abdessalem, Kawther, E-mail: kawtherabdessalem@yahoo.fr; Habli, Héla; Ghalla, Houcine [Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, Université de Monastir, Avenue de l’Environnement, 5019 Monastir (Tunisia); Yaghmour, Saud Jamil [Physics Department, Faculty of Science, King Abdulaziz University, Jeddah (Saudi Arabia); Calvo, Florent [University of Grenoble Alpes, LIPHY, F-38000 Grenoble, France and CNRS, LIPHY, F-38000 Grenoble (France); Oujia, Brahim [Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, Université de Monastir, Avenue de l’Environnement, 5019 Monastir (Tunisia); Physics Department, Faculty of Science, King Abdulaziz University, Jeddah (Saudi Arabia)

    2014-10-21

    The structures and relative stabilities of mixed Ba{sup 2+}Xe{sub n} (n = 1–39, 54) clusters have been theoretically studied using basin-hopping global optimization. Analytical potential energy surfaces were constructed from ab initio or experimental data, assuming either purely additive interactions or including many-body polarization effects and the mutual contribution of self-consistent induced dipoles. For both models the stable structures are characterized by the barium cation being coated by a shell of xenon atoms, as expected from simple energetic arguments. Icosahedral packing is dominantly found, the exceptional stability of the icosahedral motif at n = 12 being further manifested at the size n = 32 where the basic icosahedron is surrounded by a dodecahedral cage, and at n = 54 where the transition to multilayer Mackay icosahedra has occurred. Interactions between induced dipoles generally tend to decrease the Xe-Xe binding, leading to different solvation patterns at small sizes but also favoring polyicosahedral growth. Besides attenuating relative energetic stability, many-body effects affect the structures by expanding the clusters by a few percents and allowing them to deform more.

  9. GEMINI/GeMS Observations Unveil the Structure of the Heavily Obscured Globular Cluster Liller 1.

    Science.gov (United States)

    Saracino, S.; Dalessandro, E.; Ferraro, F. R.; Lanzoni, B.; Geisler, D.; Mauro, F.; Villanova, S.; Moni Bidin, C.; Miocchi, P.; Massari, D.

    2015-06-01

    By exploiting the exceptional high-resolution capabilities of the near-IR camera GSAOI combined with the Gemini Multi-Conjugate Adaptive System at the GEMINI South Telescope, we investigated the structural and physical properties of the heavily obscured globular cluster Liller 1 in the Galactic bulge. We have obtained the deepest and most accurate color-magnitude diagram published so far for this cluster, reaching {{K}s}˜ 19 (below the main-sequence turnoff level). We used these data to redetermine the center of gravity of the system, finding that it is located about 2.″2 southeast from the literature value. We also built new star density and surface brightness profiles for the cluster and rederived its main structural and physical parameters (scale radii, concentration parameter, central mass density, total mass). We find that Liller 1 is significantly less concentrated (concentration parameter c=1.74) and less extended (tidal radius {{r}t}=298\\prime\\prime and core radius {{r}c}=5\\buildrel{\\prime\\prime}\\over{.} 39) than previously thought. By using these newly determined structural parameters, we estimated the mass of Liller 1 to be {{M}tot}=2.3+0.3-0.1× {{10}6} {{M}⊙ } ({{M}tot}=1.5+0.2-0.1× {{10}6} {{M}⊙ } for a Kroupa initial mass function), which is comparable to that of the most massive clusters in the Galaxy (ω Centari and Terzan 5). Also, Liller 1 has the second-highest collision rate (after Terzan 5) among all star clusters in the Galaxy, thus confirming that it is an ideal environment for the formation of collisional objects (such as millisecond pulsars). Based on observations obtained at the Gemini Observatory, which is operated by the Association of Universities for Research in Astronomy, Inc., under a cooperative agreement with the NSF on behalf of the Gemini partnership: the National Science Foundation (United States), the National Research Council (Canada), CONICYT (Chile), the Australian Research Council (Australia), Ministério da

  10. Structure, stability, and electronic and magnetic properties of small Rh n Mn ( n = 1-12) clusters

    Science.gov (United States)

    Shan, Ru; Suo, Ling; Lv, Jin; Wu, Hai-Shun

    2018-02-01

    The structure, stability, and magnetic properties of Rh n+1 and Rh n Mn clusters ( n = 1-12) are systematically investigated within the framework of the generalized gradient approximation density-functional theory (DFT-GGA). The overall structural evolutionary trend shows that the ground state structures of the Rh n Mn are similar to that of the corresponding pure rhodium clusters except for n = 7, 9, 12, while the Rh7Mn, Rh9Mn and Rh12Mn clusters occur substantially geometry reconstruction. The binding energy of Rh n Mn is decreased with the substitution of one Mn atom, thus indicating that Mn doping can weaken the stability of the Rh clusters. The fragmentation energy and the second-order difference energy of the ground-state Rh n Mn clusters imply that the Rh3Mn, Rh5Mn, Rh8Mn and Rh11Mn clusters are more stable than their neighbors. Compared with corresponding pure Rh n clusters, the Mn atom doping increases the total magnetic moment of the Rh n Mn clusters in various degrees, and the physics origin of such a phenomenon is analyzed in detail based on the average bond length, magnetic coupling, and density of state.

  11. Construction and characterization of a spin polarized helium ion beam for surface electronic structure studies

    International Nuclear Information System (INIS)

    Harrison, A.R.

    1982-01-01

    Ion neutralization and metastable de-excitation spectroscopy, INS and MDS, allow detailed analysis of the surface electronic configuration of metals. The orthodox application of these spectroscopies may be enhanced by electronic spin polarization of the probe beams. For this reason, a spin polarized helium ion beam has been constructed. The electronic spin of helium metastables created within an rf discharge may be spacially aligned by optically pumping the atoms. Subsequent collisions between metastables produce helium ions which retain the orientation of the electronic spin. Extracted ion polarization, although not directly measurable, may be estimated from extracted electron polarization, metastable polarization, pumping radiation absorption and current modulation measurements. Ions extracted from the optically pumped discharge exhibit an estimated polarization of about ten per cent at a beam current of a few tenths of a microampere. Extraction of helium ions from the discharge requires that the ions have a high kinetic energy. However, to avoid undesirable kinetic electron ejection from the target surface, the ions must be decelerated. Examination of various deceleration configurations, in paticular exponential and linear deceleration fields, and experimental observation indicate that a linear decelerating field produces the best low energy beam to the target surface

  12. Interfacial-strain-induced structural and polarization evolutions in epitaxial multiferroic BiFeO3 (001) thin films.

    Science.gov (United States)

    Guo, Haizhong; Zhao, Ruiqiang; Jin, Kui-Juan; Gu, Lin; Xiao, Dongdong; Yang, Zhenzhong; Li, Xiaolong; Wang, Le; He, Xu; Gu, Junxing; Wan, Qian; Wang, Can; Lu, Huibin; Ge, Chen; He, Meng; Yang, Guozhen

    2015-02-04

    Varying the film thickness is a precise route to tune the interfacial strain to manipulate the properties of the multiferroic materials. Here, to explore the effects of the interfacial strain on the properties of the multiferroic BiFeO3 films, we investigated thickness-dependent structural and polarization evolutions of the BiFeO3 films. The epitaxial growth with an atomic stacking sequence of BiO/TiO2 at the interface was confirmed by scanning transmission electron microscopy. Combining X-ray diffraction experiments and first-principles calculations, a thickness-dependent structural evolution was observed from a fully strained tetragonality to a partially relaxed one without any structural phase transition or rotated twins. The tetragonality (c/a) of the BiFeO3 films increases as the film thickness decreases, while the polarization is in contrast with this trend, and the size effect including the depolarization field plays a crucial role in this contradiction in thinner films. These findings offer an alternative strategy to manipulate structural and polarization properties by tuning the interfacial strain in epitaxial multiferroic thin films.

  13. Surface and crystal structure of nitridated sapphire substrates and their effect on polar InN layers

    International Nuclear Information System (INIS)

    Skuridina, D.; Dinh, D.V.; Pristovsek, M.; Lacroix, B.; Chauvat, M.-P.; Ruterana, P.; Kneissl, M.; Vogt, P.

    2014-01-01

    Comprehensive analysis of the surface and crystal properties has been performed at clean c-plane sapphire substrates, sapphire layers after nitridation, and subsequently grown InN layers deposited by metal–organic vapor phase epitaxy. The (1 × 1) surface of clean sapphire reconstructs into a (√(31) × √(31))R ± 9° structure after annealing at 1050 °C, which was performed prior to the nitridation process. The formation of crystalline AlN was observed for nitridation above 800 °C. X-ray photoelectron spectroscopy performed on the nitridated layers shows that N-Al chemical bonds dominate this structure, while the number of N-O bonds is negligibly small. Amorphous AlN x O y layers form during nitridation below 800 °C, where N-O bonds dominate. All layers formed by nitridation show defects associated with N bonds. The morphology of the nitridated layers affects the surface and crystal quality of the subsequently grown polar InN layers. N-polar InN layers with a smooth surface and single crystalline structure were grown on the AlN nitridated layers, while In-polar InN layers with a rough surface and a polycrystalline structure were grown on the amorphous nitridated layers.

  14. Large-Scale Structure and Dynamics of the Sub-Auroral Polarization Stream (SAPS)

    Science.gov (United States)

    Baker, J. B. H.; Nishitani, N.; Kunduri, B.; Ruohoniemi, J. M.; Sazykin, S. Y.

    2017-12-01

    The Sub-Auroral Polarization Stream (SAPS) is a narrow channel of high-speed westward ionospheric convection which appears equatorward of the duskside auroral oval during geomagnetically active periods. SAPS is generally thought to occur when the partial ring current intensifies and enhanced region-2 field-aligned currents (FACs) are forced to close across the low conductance region of the mid-latitude ionospheric trough. However, recent studies have suggested SAPS can also occur during non-storm periods, perhaps associated with substorm activity. In this study, we used measurements from mid-latitude SuperDARN radars to examine the large-scale structure and dynamics of SAPS during several geomagnetically active days. Linear correlation analysis applied across all events suggests intensifications of the partial ring current (ASYM-H index) and auroral activity (AL index) are both important driving influences for controlling the SAPS speed. Specifically, SAPS flows increase, on average, by 20-40 m/s per 10 nT of ASYM-H and 10-30 m/s per 100 nT of AL. These dependencies tend to be stronger during the storm recovery phase. There is also a strong local time dependence such that the strength of SAPS flows decrease by 70-80 m/s for each hour of local time moving from dusk to midnight. By contrast, the evidence for direct solar wind control of SAPS speed is much less consistent, with some storms showing strong correlations with the interplanetary electric field components and/or solar wind dynamic pressure, while others do not. These results are discussed in the context of recent simulation results from the Rice Convection Model (RCM).

  15. Structural similarity and descriptor spaces for clustering and development of QSAR models.

    Science.gov (United States)

    Ruiz, Irene Luque; García, Gonzalo Cerruela; Gómez-Nieto, Miguel Angel

    2013-06-01

    In this paper we study and analyze the behavior of different representational spaces for the clustering and building of QSAR models. Representational spaces based on fingerprint similarity, structural similarity using maximum common subgraphs (MCS) and all maximum common subgraphs (AMCS) approaches are compared against representational spaces based on structural fragments and non-isomorphic fragments (NIF), built using different molecular descriptors. Algorithms for extraction of MCS, AMCS and NIF are described and support vector machine is used for the classification of a dataset corresponding with 74 compounds of 1,4-benzoquinone derivatives. Molecular descriptors are tested in order to build QSAR models for the prediction of the antifungal activity of the dataset. Descriptors based on the consideration of graph connectivity and distances are the most appropriate for building QSAR models. Moreover, models based on approximate similarity improve the statistical of the equations thanks to combining structural similarity, nonisomorphic fragments and descriptors approaches for the creation of more robust and finer prediction equations.

  16. Polarized electron sources

    Energy Technology Data Exchange (ETDEWEB)

    Prepost, R. [Univ. of Wisconsin, Madison, WI (United States)

    1994-12-01

    The fundamentals of polarized electron sources are described with particular application to the Stanford Linear Accelerator Center. The SLAC polarized electron source is based on the principle of polarized photoemission from Gallium Arsenide. Recent developments using epitaxially grown, strained Gallium Arsenide cathodes have made it possible to obtain electron polarization significantly in excess of the conventional 50% polarization limit. The basic principles for Gallium and Arsenide polarized photoemitters are reviewed, and the extension of the basic technique to strained cathode structures is described. Results from laboratory measurements of strained photocathodes as well as operational results from the SLAC polarized source are presented.

  17. Proper Motions and Structural Parameters of the Galactic Globular Cluster M71

    Energy Technology Data Exchange (ETDEWEB)

    Cadelano, M.; Dalessandro, E.; Ferraro, F. R.; Miocchi, P.; Lanzoni, B.; Pallanca, C. [Dipartimento di Fisica e Astronomia, Università di Bologna, Viale Berti Pichat 6/2, I-40127 Bologna (Italy); Massari, D. [INAF—Osservatorio Astronomico di Bologna, Via Ranzani 1, I-40127 Bologna (Italy)

    2017-02-20

    By exploiting two ACS/ HST data sets separated by a temporal baseline of ∼7 years, we have determined the relative stellar proper motions (PMs; providing membership) and the absolute PM of the Galactic globular cluster M71. The absolute PM has been used to reconstruct the cluster orbit within a Galactic, three-component, axisymmetric potential. M71 turns out to be in a low-latitude disk-like orbit inside the Galactic disk, further supporting the scenario in which it lost a significant fraction of its initial mass. Since large differential reddening is known to affect this system, we took advantage of near-infrared, ground-based observations to re-determine the cluster center and density profile from direct star counts. The new structural parameters turn out to be significantly different from the ones quoted in the literature. In particular, M71 has a core and a half-mass radii almost 50% larger than previously thought. Finally, we estimate that the initial mass of M71 was likely one order of magnitude larger than its current value, thus helping to solve the discrepancy with the observed number of X-ray sources.

  18. A cluster-based architecture to structure the topology of parallel wireless sensor networks.

    Science.gov (United States)

    Lloret, Jaime; Garcia, Miguel; Bri, Diana; Diaz, Juan R

    2009-01-01

    A wireless sensor network is a self-configuring network of mobile nodes connected by wireless links where the nodes have limited capacity and energy. In many cases, the application environment requires the design of an exclusive network topology for a particular case. Cluster-based network developments and proposals in existence have been designed to build a network for just one type of node, where all nodes can communicate with any other nodes in their coverage area. Let us suppose a set of clusters of sensor nodes where each cluster is formed by different types of nodes (e.g., they could be classified by the sensed parameter using different transmitting interfaces, by the node profile or by the type of device: laptops, PDAs, sensor etc.) and exclusive networks, as virtual networks, are needed with the same type of sensed data, or the same type of devices, or even the same type of profiles. In this paper, we propose an algorithm that is able to structure the topology of different wireless sensor networks to coexist in the same environment. It allows control and management of the topology of each network. The architecture operation and the protocol messages will be described. Measurements from a real test-bench will show that the designed protocol has low bandwidth consumption and also demonstrates the viability and the scalability of the proposed architecture. Our ccluster-based algorithm is compared with other algorithms reported in the literature in terms of architecture and protocol measurements.

  19. Factor Structure of the PTSD Checklist for DSM-5: Relationships Among Symptom Clusters, Anger, and Impulsivity.

    Science.gov (United States)

    Armour, Cherie; Contractor, Ateka; Shea, Tracie; Elhai, Jon D; Pietrzak, Robert H

    2016-02-01

    Scarce data are available regarding the dimensional structure of Diagnostic and Statistical Manual of Mental Disorders, 5th Edition (DSM-5) posttraumatic stress disorder (PTSD) symptoms and how factors relate to external constructs. We evaluated six competing models of DSM-5 PTSD symptoms, including Anhedonia, Externalizing Behaviors, and Hybrid models, using confirmatory factor analyses in a sample of 412 trauma-exposed college students. We then examined whether PTSD symptom clusters were differentially related to measures of anger and impulsivity using Wald chi-square tests. The seven-factor Hybrid model was deemed optimal compared with the alternatives. All symptom clusters were associated with anger; the strongest association was between externalizing behaviors and anger (r = 0.54). All symptom clusters, except re-experiencing and avoidance, were associated with impulsivity, with the strongest association between externalizing behaviors and impulsivity (r = 0.49). A seven-factor Hybrid model provides superior fit to DSM-5 PTSD symptom data, with the externalizing behaviors factor being most strongly related to anger and impulsivity.

  20. Electronic structure and H2S adsorption property of Pt3 cluster decorated (8, 0) SWCNT

    Science.gov (United States)

    Zhang, Xiaoxing; Cui, Hao; Chen, Dachang; Dong, Xingchen; Tang, Ju

    2018-01-01

    Carbon nanotubes decorated by transition metals have accepted considerable attention because of their improved physicochemical properties. In this paper, the geometric and electronic structure of Pt3 clustered (8, 0) semiconducting SWCNT was researched in order to obtain the most stable configuration for Pt3-CNT and related electron distribution. Simultaneously, the adsorption performance of proposed complex toward H2S molecules were studied as well, for the purpose of comprehending the combined effect of catalytic behavior for Pt clusters and adsorbing ability for CNT. All the results are obtained in the basis of density functional theory. The calculated results indicated that the dopant of Pt3 cluster can effectively enhance the conductivity of carbon nano-support and electron affinity. In the meanwhile, Pt3-CNT that has good sorption upon H2S molecules is a promising sensing material to be exploited as gas sensors for detecting the presence of hydrothion. Our calculations are meaningful not only lies in illustrating the catalytic nature of Pt doped CNT, but also suggesting favorable material to design device employed for gas detection.

  1. Electronic structure theory based study of proline interacting with gold nano clusters.

    Science.gov (United States)

    Rai, Sandhya; Singh, Harjinder

    2013-10-01

    Interaction between metal nanoparticles and biomolecules is important from the view point of developing and designing biosensors. Studies on proline tagged with gold nanoclusters are reported here using density functional theory (DFT) calculations for its structural, electronic and bonding properties. Geometries of the complexes are optimized using the PBE1PBE functional and mixed basis set, i. e., 6-311++G for the amino acid and SDD for the gold clusters. Equilibrium configurations are analyzed in terms of interaction energies, molecular orbitals and charge density. The complexes associated with cluster composed of an odd number of Au atoms show higher stability. Marked decrease in the HOMO-LUMO gaps is observed on complexation. Major components of interaction between the two moieties are: the anchoring N-Au and O-Au bond; and the non covalent interactions between Au and N-H or O-H bonds. The electron affinities and vertical ionization potentials for all complexes are calculated. They show an increased value of electron affinity and ionization potential on complexation. Natural bond orbital (NBO) analysis reveals a charge transfer between the donor (proline) and acceptor (gold cluster). The results indicate that the nature of interaction between the two moieties is partially covalent. Our results will be useful for further experimental studies and may be important for future applications.

  2. Formation Mechanism and Binding Energy for Body-Centred Regular Icosahedral Structure of Li13 Cluster

    International Nuclear Information System (INIS)

    Liu Weina; Li Ping; Gou Qingquan; Zhao Yanping

    2008-01-01

    The formation mechanism for the body-centred regular icosahedral structure of Li 13 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li 13 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of -96.951 39 a.u. at R = 5.46a 0 . When R approaches to infinity, the total energy of thirteen lithium atoms has the value of -96.564 38 a.u. So the binding energy of Li 13 with respect to thirteen lithium atoms is 0.387 01 a.u. Therefore the binding energy per atom for Li 13 is 0.029 77 a.u. or 0.810 eV, which is greater than the binding energy per atom of 0.453 eV for Li 2 , 0.494 eV for Li 3 , 0.7878 eV for Li 4 , 0.632 eV for Li 5 , and 0.674 eV for Li 7 calculated by us previously. This means that the Li 13 cluster may be formed stably in a body-centred regular icosahedral structure with a greater binding energy

  3. Formation Mechanism and Binding Energy for Body-Centred Regular Icosahedral Structure of Li13 Cluster

    Science.gov (United States)

    Liu, Wei-Na; Li, Ping; Gou, Qing-Quan; Zhao, Yan-Ping

    2008-11-01

    The formation mechanism for the body-centred regular icosahedral structure of Li13 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li13 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of 96.951 39 a.u. at R = 5.46a0. When R approaches to infinity, the total energy of thirteen lithium atoms has the value of 96.564 38 a.u. So the binding energy of Li13 with respect to thirteen lithium atoms is 0.387 01 a.u. Therefore the binding energy per atom for Li13 is 0.029 77 a.u. or 0.810 eV, which is greater than the binding energy per atom of 0.453 eV for Li2, 0.494 eV for Li3, 0.7878 eV for Li4, 0.632 eV for Li5, and 0.674 eV for Li7 calculated by us previously. This means that the Li13 cluster may be formed stably in a body-centred regular icosahedral structure with a greater binding energy.

  4. In-situ small/wide-angle neutron scattering studies of the cluster structure in polyelectrolyte membrane for fuel cells

    International Nuclear Information System (INIS)

    Nakano, Tomohiro; Kaneko, Michiyo; Otomo, Toshiya; Kamiyama, Takashi; Sugiyama, Masaaki; Fukunaga, Toshiharu; Kanno, Ryoji; Yamamoto, Satoru; Hyodo, Shiaki

    2007-01-01

    Proton conductivity of Nafion membrane is varied by humidity and it has been thought to be affected by the cluster structure of the membrane. We applied Small-Angle Scattering technique under humidity-controlled atmosphere with X-ray (SAXS) and neutron (SANS) to clarify the relationship between the cluster structure and molecular structure in two types of Nafion membrane, N115 and NE151F, which have different equivalent weight (EW). The proton conductivity of N115 is higher than that of NE151F. By these two measurements, three different sized periodic structures were observed in the Nafion membrane. Contrast variation method (D/H=60/40, 75/25, 80/20, 90/10) was also applied in SANS experiments and it was suggested that two of three peaks are originated from two different sizes of water clusters. A distinguishing peak at q=0.2[A -1 ], which shifts to lower q region by humidity increase, was reproduced by a simulation of Dissipative Particle Dynamics (DPD): the shifts of the peak was interpreted as the swelling of cluster structure. The size of the cluster calculated from the peak position is positively correlated with the proton conductivity. Finally, the effect of EW on the proton conductivity of Nafion membrane was briefly discussed from the point of its cluster structure. (author)

  5. Structural oxidation state studies of the manganese cluster in the oxygen evolving complex of photosystem II

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Wenchuan [Univ. of California, Berkeley, CA (United States)

    1994-11-01

    X-ray absorption spectroscopy (XAS) was performed on Photosystem II (PSII)-enriched membranes prepared from spinach to explore: (1) the correlation between structure and magnetic spin state of the Mn cluster in the oxygen evolving complex (OEC) in the S2 state; and (2) the oxidation state changes of the Mn cluster in the flash-induced S-states. The structure of the Mn cluster in the S2 state with the g~4 electron paramagnetic resonance (EPR) signal (S2-g4 state) was compared with that in the S2 state with multiline signal (S2-MLS state) and the S1 state. The S2-g4 state has a higher XAS inflection point energy than that of the S1 state, indicating the oxidation of Mn in the advance from the S1 to the S2-g4 state. Differences in the edge shape and in the extended X-ray absorption fine structure (EXAFS) show that the structure of the Mn cluster in the S2-g4 state is different from that in the S2-MLS or the S1 state. In the S2-g4 state, the second shell of backscatterers from the Mn absorber contains two Mn-Mn distances of 2.73 Å and 2.85 Å. Very little distance disorder exists in the second shell of the S1 or S2-MLS states. The third shell of the S2-g4 state at about 3.3 Å also contains increased heterogeneity relative to that of the S2-MLS or the S1 state. Various S-states were prepared at room-temperature by saturating, single-turnover flashes. The flash-dependent oscillation in the amplitude of the MLS was used to characterize the S-state composition and to construct "pure" S-state Mn K-edge spectra. The edge position shifts to higher energy by 1.8 eV upon the S1 → S2 transition.

  6. Dendritic Branch Intersections Are Structurally Regulated Targets for Efficient Axonal Wiring and Synaptic Clustering

    Science.gov (United States)

    Pinchas, Monika; Baranes, Danny

    2013-01-01

    Synaptic clustering on dendritic branches enhances plasticity, input integration and neuronal firing. However, the mechanisms guiding axons to cluster synapses at appropriate sites along dendritic branches are poorly understood. We searched for such a mechanism by investigating the structural overlap between dendritic branches and axons in a simplified model of neuronal networks - the hippocampal cell culture. Using newly developed software, we converted images of meshes of overlapping axonal and dendrites into topological maps of intersections, enabling quantitative study of overlapping neuritic geometry at the resolution of single dendritic branch-to-branch and axon-to-branch crossings. Among dendro-dendritic crossing configurations, it was revealed that the orientations through which dendritic branches cross is a regulated attribute. While crossing angle distribution among branches thinner than 1 µm appeared to be random, dendritic branches 1 µm or wider showed a preference for crossing each other at angle ranges of either 50°–70° or 80°–90°. It was then found that the dendro-dendritic crossings themselves, as well as their selective angles, both affected the path of axonal growth. Axons displayed 4 fold stronger tendency to traverse within 2 µm of dendro-dendritic intersections than at farther distances, probably to minimize wiring length. Moreover, almost 70% of the 50°–70° dendro-denritic crossings were traversed by axons from the obtuse angle’s zone, whereas only 15% traversed through the acute angle’s zone. By contrast, axons showed no orientation restriction when traversing 80°–90° crossings. When such traverse behavior was repeated by many axons, they converged in the vicinity of dendro-dendritic intersections, thereby clustering their synaptic connections. Thus, the vicinity of dendritic branch-to-branch crossings appears to be a regulated structure used by axons as a target for efficient wiring and as a preferred site for synaptic

  7. Structural, electronic, and magnetic properties of Y(n)O (n=2-14) clusters: Density functional study.

    Science.gov (United States)

    Yang, Zhi; Xiong, Shi-Jie

    2008-09-28

    The geometries stability, electronic properties, and magnetism of Y(n)O clusters up to n=14 are systematically studied with density functional theory. In the lowest-energy structures of Y(n)O clusters, the equilibrium site of the oxygen atom gradually moves from an outer site of the cluster, via a surface site, and finally, to an interior site as the number of the Y atoms increases from 2 to 14. Starting from n=12, the O atom falls into the center of the cluster with the Y atoms forming the outer frame. The results show that clusters with n=2, 4, 8, and 12 are more stable than their respective neighbors, and that the total magnetic moments of Y(n)O clusters are all quite small except Y(12)O cluster. The lowest-energy structure of Y(12)O cluster is a perfect icosahedron with a large magnetic moment 6mu(B). In addition, we find that the total magnetic moments are quenched for n=2, 6, and 8 due to the closed-shell electronic configuration. The calculated ionization potentials and electron affinities are in good agreement with the experimental results, which imply that the present theoretical treatments are satisfactory.

  8. Application of digital image processing methods on the cluster structure at the wall of a circulating fluidized bed

    Energy Technology Data Exchange (ETDEWEB)

    Li, Hai-guang; Zhao, Zeng-wu; Li, Bao-wei; Wu, Wen-fei [Inner Mongolia Univ. of Science and Technology, Baotou (China). School of Environment and Energy

    2013-07-01

    This paper describes experiments to investigate the cluster structure of gas-particle flow at the wall region of a circulating fluidized bed (CFB). The setup is in a cold scale-model circulating fluidized bed with a riser that has a 0.30 m 0.28 m cross-section and is 2.9 m tall. A video camera was utilized to visualize the cluster structure through a transparent Plexiglas wall. An image processing system was used to analyze images, which were obtained under different superficial gas velocities and solid circulating rates. The results show that distinctly different cluster structures exist in the different operating conditions, which the number, shape and size of the clusters are affected by main air flow.

  9. A molecular dynamics study on the structural and electronic properties of two-dimensional icosahedral B12 cluster based structures

    Science.gov (United States)

    Kah, Cherno Baba; Yu, M.; Jayanthi, C. S.; Wu, S. Y.

    2014-03-01

    Our previous study on one-dimensional icosahedral B12 cluster (α-B12) based chain [Bulletin of APS Annual Meeting, p265 (2013)] and ring structures has prompted us to study the two-dimensional (2D) α-B12 based structures. Recently, we have carried out a systematic molecular dynamics study on the structural stabilities and electronic properties of the 2D α-B12 based structures using the SCED-LCAO method [PRB 74, 15540 (2006)]. We have considered several types of symmetry for these 2D structures such as δ3, δ4, δ6 (flat triangular), and α' types. We have found that the optimized structures are energetically in the order of δ6 < α' < δ3 < δ4 which is different from the energy order of α'< δ6 < δ4 < δ3 found in the 2D boron monolayer sheets [ACS Nano 6, 7443 (2012)]. A detailed discussion of this study will be presented. The first author acknowledges the McSweeny Fellowship for supporting his research in this work.

  10. Infrared spectra reveal box-like structures for a pentamer and hexamer of mixed carbon dioxide-acetylene clusters.

    Science.gov (United States)

    Rezaei, Mojtaba; Norooz Oliaee, J; Moazzen-Ahmadi, N; McKellar, A R W

    2016-01-21

    Except for a few cases like water and carbon dioxide, identification and structural characterization of clusters with more than four monomers is rare. Here, we provide experimental and theoretical evidence for existence of box-like structures for a pentamer and a hexamer of mixed carbon dioxide-acetylene clusters. Two mid-infrared cluster absorption bands are observed in the CO2ν3 band region using a tunable diode laser to probe a pulsed supersonic jet. Each requires the presence of both carbon dioxide and acetylene in the jet, and (from observed rotational spacings) involves clusters containing about 4 to 7 molecules. Structures are predicted for mixed CO2 + C2H2 clusters using a distributed multipole model, and the bands are assigned to a specific pentamer, (CO2)3-(C2H2)2, and hexamer, (CO2)4-(C2H2)2. The hexamer has a box-like structure whose D2d symmetry is supported by observed intensity alternation in the spectrum. The pentamer has a closely related structure which is obtained by removing one CO2 molecule from the hexamer. These are among the largest mixed molecular clusters to be assigned by high-resolution spectroscopy.

  11. Structural stabilities and electronic properties of Mg28-nAln clusters: A first-principles study

    Directory of Open Access Journals (Sweden)

    Bao-Juan Lu

    2017-09-01

    Full Text Available In this paper, we have constructed the alloy configurations of Mg28-nAln by replacing atoms at various possible positions, starting from the stable structures of Mg28 and Al28 clusters. According to the symmetry of the cluster structure, the isomers of these initial structures have been screened with the congruence check, which would reduce computational hours and improve efficiency. Using the first-principles method, the structural evolution, mixing behavior and electronic properties of Mg28-nAln clusters are investigated for all compositions. We conclude that Al atoms prefer to reside in the central positions of Mg−Al clusters and Mg atoms tend to occupy the peripheral location. The negative mixing enthalpies imply the stabilities of these Mg-Al clusters and thus possible applications in catalysis and hydrogen storage materials. Among Mg28-nAln clusters, Mg24Al4, Mg21Al7, Mg14Al14, Mg26Al2 and Mg27Al1 present relatively high thermodynamic stabilities, and the electronic properties of these stable structures are discussed with the charge distributions around the Fermi level.

  12. Dynamics of plasmonic field polarization induced by quantum coherence in quantum dot-metallic nanoshell structures.

    Science.gov (United States)

    Sadeghi, S M

    2014-09-01

    When a hybrid system consisting of a semiconductor quantum dot and a metallic nanoparticle interacts with a laser field, the plasmonic field of the metallic nanoparticle can be normalized by the quantum coherence generated in the quantum dot. In this Letter, we study the states of polarization of such a coherent-plasmonic field and demonstrate how these states can reveal unique aspects of the collective molecular properties of the hybrid system formed via coherent exciton-plasmon coupling. We show that transition between the molecular states of this system can lead to ultrafast polarization dynamics, including sudden reversal of the sense of variations of the plasmonic field and formation of circular and elliptical polarization.

  13. Polarization properties and crystal structures of ferroelectric (Ba,CaTiO3 single crystals

    Directory of Open Access Journals (Sweden)

    Ryota Imura

    2014-01-01

    Full Text Available We have investigated the spontaneous polarization (Ps of Ba1-xCaxTiO3 (BCT by polarization hysteresis measurements using single crystals and by density functional theory (DFT calculations. Single crystals of BCT (x = 0.07 were grown by a top-seeded solution growth (TSSG method. The polarization measurements show that the crystals (x = 0.07 have a Ps of 26.0 μC/cm2, which is slightly small compared with BaTiO3 (27.3 μC/cm2. Our DFT calculations based on a supercell approach show that Ca atoms are markedly displaced cooperatively with the adjacent Ti atoms along the Ps direction. It is suggested that the CaTiO3-like octahedral rotation is constructed in the BCT supercell around the Ca atoms, which is the origin of the smaller Ps observed for the BCT crystals.

  14. Interrogation of orbital structure by elliptically polarized intense femtosecond laser pulses

    International Nuclear Information System (INIS)

    Abu-samha, M.; Madsen, L. B.

    2011-01-01

    We solve the three-dimensional time-dependent Schroedinger equation and present investigations of the imprint of the orbital angular node in photoelectron momentum distributions of an aligned atomic p-type orbital following ionization by an intense elliptically polarized laser pulse of femtosecond duration. We investigate the role of light ellipticity and the alignment angle of the major polarization axis of the external field relative to the probed orbital by studying radial and angular momentum distributions, the latter at a fixed narrow interval of final momenta close to the peak of the photoelectron momentum distribution. In general only the angular distributions carry a clear signature of the orbital symmetry. Our study shows that circular polarization gives the most clear imprints of orbital nodes. These findings are insensitive to pulse duration.

  15. Interrogation of orbital structure by elliptically polarized intense femtosecond laser pulses

    DEFF Research Database (Denmark)

    Abu-Samha, Mahmoud; Madsen, Lars Bojer

    2011-01-01

    We solve the three-dimensional time-dependent Schrödinger equation and present investigations of the imprint of the orbital angular node in photoelectron momentum distributions of an aligned atomic p-type orbital following ionization by an intense elliptically polarized laser pulse of femtosecond...... duration. We investigate the role of light ellipticity and the alignment angle of the major polarization axis of the external field relative to the probed orbital by studying radial and angular momentum distributions, the latter at a fixed narrow interval of final momenta close to the peak...... of the photoelectron momentum distribution. In general only the angular distributions carry a clear signature of the orbital symmetry. Our study shows that circular polarization gives the most clear imprints of orbital nodes. These findings are insensitive to pulse duration....

  16. Structural and optical properties of semi-polar (11-22) InGaN/GaN green light-emitting diode structure

    Science.gov (United States)

    Zhao, Guijuan; Wang, Lianshan; Li, Huijie; Meng, Yulin; Li, Fangzheng; Yang, Shaoyan; Wang, Zhanguo

    2018-01-01

    Semi-polar (11-22) InGaN multiple quantum well (MQW) green light-emitting diode (LED) structures have been realized by metal-organic chemical vapor deposition on an m-plane sapphire substrate. By introducing double GaN buffer layers, we improve the crystal quality of semi-polar (11-22) GaN significantly. The vertical alignment of the diffraction peaks in the (11-22) X-ray reciprocal space mapping indicates the fully strained MQW on the GaN layer. The photoluminescence spectra of the LED structure show stronger emission intensity along the [1-100] InGaN/GaN direction. The electroluminescence emission of the LED structure is very broad with peaks around 550 nm and 510 nm at the 100 mA current injection for samples A and B, respectively, and exhibits a significant blue-shift with increasing drive current.

  17. Timing mirror structures observed by Cluster with a magnetosheath flow model

    Directory of Open Access Journals (Sweden)

    V. Génot

    2011-10-01

    Full Text Available The evolution of structures associated with mirror modes during their flow in the Earth's magnetosheath is studied. The fact that the related magnetic fluctuations can take distinct shapes, from deep holes to high peaks, has been assessed in previous works on the observational, modeling and numerical points of view. In this paper we present an analytical model for the flow lines and velocity magnitude inside the magnetosheath. This model is used to interpret almost 10 years of Cluster observations of mirror structures: by back tracking each isolated observation to the shock, the "age", or flow time, of these structures is determined together with the geometry of the shock. Using this flow time the evolutionary path of the structures may be studied with respect to different quantities: the distance to mirror threshold, the amplitude of mirror fluctuations and the skewness of the magnetic amplitude distribution as a marker of the shape of the structures. These behaviours are confronted to numerical simulations which confirm the dynamical perspective gained from the association of the statistical analysis and the analytical model: magnetic peaks are mostly formed just behind the shock and are quickly overwhelmed by magnetic holes as the plasma conditions get more mirror stable. The amplitude of the fluctuations are found to saturate before the skewness vanishes, i.e. when both structures quantitatively balance each other, which typically occurs after a flow time of 100–200 s in the Earth's magnetosheath. Comparison with other astrophysical contexts is discussed.

  18. Polar organic compounds in pore waters of the Chesapeake Bay impact structure, Eyreville core hole: Character of the dissolved organic carbon and comparison with drilling fluids

    Science.gov (United States)

    Rostad, C.E.; Sanford, W.E.

    2009-01-01

    Pore waters from the Chesapeake Bay impact structure cores recovered at Eyreville Farm, Northampton County, Virginia, were analyzed to characterize the dissolved organic carbon. After squeezing or centrifuging, a small volume of pore water, 100 ??L, was taken for analysis by electrospray ionization-mass spectrometry. Porewater samples were analyzed directly without filtration or fractionation, in positive and negative mode, for polar organic compounds. Spectra in both modes were dominated by low-molecular-weight ions. Negative mode had clusters of ions differing by -60 daltons, possibly due to increasing concentrations of inorganic salts. The numberaverage molecular weight and weight-average molecular weight values for the pore waters from the Chesapeake Bay impact structure are higher than those reported for other aquatic sources of natural dissolved organic carbon as determined by electrospray ionization-mass spectrometry. In order to address the question of whether drilling mud fluids may have contaminated the pore waters during sample collection, spectra from the pore waters were compared to spectra from drilling mud fluids. Ions indicative of drilling mud fluids were not found in spectra from the pore waters, indicating there was no detectable contamination, and highlighting the usefulness of this analytical technique for detecting potential contamination during sample collection. ?? 2009 The Geological Society of America.

  19. Formation Mechanism and Binding Energy for Regular Octahedral Structure of Li6 Cluster

    Science.gov (United States)

    Zhao, Yan-Ping; Li, Ping; Gou, Qing-Quan; Liu, Wei-Na

    2008-12-01

    The formation mechanism for the regular octahedral structure of Li6cluster is proposed. The curve of the total energy versus the separation R between any two neighboring nuclei has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of -44.736 89 a.u. at R = 5.07a0. When R approaches infinity, the total energy of six lithium atoms has the value of -44.568 17 a.u. So the binding energy of Li6 with respect to six lithium atoms is 0.1687 a.u. Therefore, the binding energy per atom for Li6 is 0.028 12 a.u., or 0.7637 eV, which is greater than the binding energy per atom of 0.453 eV for Li2 and the binding energy per atom of 0.494 eV for Li3 calculated in our previous work. This means that the Li6 cluster may be formed in a regular octahedral structure with a greater binding energy.

  20. Crystal structures and luminescence of two cadmium-carboxylate cluster-based compounds with mixed ligands

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Hui-Fang; Lei, Qian; Wang, Yu-Ling; Yin, Shun-Gao; Liu, Qing-Yan [College of Chemistry and Chemical Engineering and Key Lab. of Functional Small Organic Molecule of Ministry of Education, Jiangxi Normal Univ., Nanchang (China)

    2017-04-04

    Reactions of Cd(NO{sub 3}){sub 2}.4H{sub 2}O with 2-quinolinecarboxylic acid (H-QLC) in the presence of 1,4-benzenedicarboxylic acid (H{sub 2}-BDC) or 1,3,5-benzenetricarboxylic acid (H-BTC) in DMF/H{sub 2}O solvent afforded two compounds, namely, [Cd(QLC)(BDC){sub 1/2}(H{sub 2}O)]{sub n} (1) and [Cd(QLC)(BTC){sub 1/3}]{sub n} (2). Both compounds are two-dimensional (2D) frameworks but feature different cadmium-carboxylate clusters as a result of the presence of the polycarboxylate ligands with different geometries and coordination preference. The dinuclear Cd{sub 2}(QLC){sub 2} units in 1 are bridged by the pairs of bridging water ligands to give a one-dimensional (1D) chain, which is further linked by the second ligand of BDC{sup 2-} to form a 2D structure. Compound 2 is constructed from unique hexanuclear macrometallacyclic Cd{sub 6}(QLC){sub 6} clusters, which are linked by the surrounding BTC{sup 3-} ligands to generate a 2D structure. Photoluminescence studies showed both compounds exhibit ligand-centered luminescent emissions with emission maxima at 405 and 401 nm, respectively. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Structural and Vibrational Study on Monomer and Dimer Forms and Water Clusters of Acetazolamide

    Directory of Open Access Journals (Sweden)

    Aysen E. Ozel

    2013-01-01

    Full Text Available Experimental IR and Raman spectra of solid acetazolamide have been analysed by computing the molecular structures and vibrational spectra of monomer and dimer forms and water clusters of acetazolamide. The possible stable conformers of free acetazolamide molecule in the ground state were obtained by scanning the potential energy surface through the dihedral angles, D1 (1S-2C-6S-9N, D2 (4N-5C-12N-14C, and D3 (5C-12N-14C-16C. The final geometry parameters for the obtained stable conformers were determined by means of geometry optimization, carried out at DFT/B3LYP/6-31G++(d,p theory level. Afterwards the possible dimer forms of the molecule and acetazolamide-H2O clusters were formed and their energetically preferred conformations were investigated using the same method and the same level of theory. The effect of BSSE on the structure and energy of acetazolamide dimer has been investigated. The assignment of the vibrational modes was performed based on the potential energy distribution of the vibrational modes, calculated by using GAR2PED program. The experimental vibrational wavenumbers of solid acetazolamide are found to be in better agreement with the calculated wavenumbers of dimer form of acetazolamide than those of its monomeric form. NBO analysis has been performed on both monomer and dimer geometries.

  2. A new approach for cluster structures in 16 O and 20 Ne

    Indian Academy of Sciences (India)

    In this article, the cluster–cluster interaction between α -clusters in 16 O and 20 Ne is studied theoretically. Using the generalized Nikiforov–Uvarov (NU) technique, the clusterization energy for these nuclei is calculated. Based on the obtained results, one can find out that the clustering phenomenon does not take place ...

  3. Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters using Density Functional Theory

    Science.gov (United States)

    2017-05-05

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--17-9724 Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters...TELEPHONE NUMBER (include area code) b. ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Equilibrium Structures and Absorption...Introduction……………………………………………………………………….………………..1 Calculation of Absorption Spectra using DFT ……………………………………………..…..….1 DFT Calculation of Equilibrium

  4. Planck intermediate results XXXVIII. E- and B-modes of dust polarization from the magnetized filamentary structure of the interstellar medium

    DEFF Research Database (Denmark)

    Ade, P. A. R.; Aghanim, N.; Arnaud, M.

    2016-01-01

    The quest for a B-mode imprint from primordial gravity waves on the polarization of the cosmic microwave background (CMB) requires the characterization of foreground polarization from Galactic dust. We present a statistical study of the filamentary structure of the 353 GHz Planck Stokes maps at h...

  5. 2nd International Symposium "Atomic Cluster Collisions : Structure and Dynamics from the Nuclear to the Biological Scale"

    CERN Document Server

    Solov'yov, Andrey; ISACC 2007; Latest advances in atomic cluster collisions

    2008-01-01

    This book presents a 'snapshot' of the most recent and significant advances in the field of cluster physics. It is a comprehensive review based on contributions by the participants of the 2nd International Symposium on Atomic Cluster Collisions (ISACC 2007) held in July 19-23, 2007 at GSI, Darmstadt, Germany. The purpose of the Symposium is to promote the growth and exchange of scientific information on the structure and properties of nuclear, atomic, molecular, biological and complex cluster systems studied by means of photonic, electronic, heavy particle and atomic collisions. Particular attention is devoted to dynamic phenomena, many-body effects taking place in cluster systems of a different nature - these include problems of fusion and fission, fragmentation, collective electron excitations, phase transitions, etc.Both the experimental and theoretical aspects of cluster physics, uniquely placed between nuclear physics on the one hand and atomic, molecular and solid state physics on the other, are discuss...

  6. Magnetic structure of DyN and DyNBiM clusters isolated in a molecular beam

    International Nuclear Information System (INIS)

    Pokrant, S.; Becker, J.A.

    2001-01-01

    Molecular beam techniques allow the investigation of isolated magnetic clusters, which are ideal model systems to study the dependence of the magnetic properties on size, composition and chemical bonding. For this purpose Dy N Bi M clusters (N=13-25, M=0-2) are generated in a laser vaporization cluster source. The clusters leave the source through a liquid-He-cooled nozzle with a nozzle temperature T N =18 K and form a molecular beam. The magnetizations of the particles are studied size selectively by measuring their deflections in an inhomogeneous magnetic field. For large field strengths (B=1.0-1.6 T) saturation of the magnetization is observed. The magnetic structure of pure Dy N clusters and the influence of doping with Bi atoms is investigated experimentally

  7. Structural calculations and experimental detection of small Ga mS n clusters using time-of-flight mass spectrometry

    Science.gov (United States)

    BelBruno, J. J.; Sanville, E.; Burnin, A.; Muhangi, A. K.; Malyutin, A.

    2009-08-01

    Ga mS n clusters were generated by laser ablation of a solid sample of Ga 2S 3. The resulting molecules were analyzed in a time-of-flight mass spectrometer. In addition to atomic species, the spectra exhibited evidence for the existence of GaS3+, GaS4+, GaS5+, and GaS6+ clusters. The potential neutral and cationic structures of the observed Ga mS n clusters were computationally investigated using a density-functional approach. Reference is made to the kinetic pathways required for production of clusters from the starting point of the stoichiometric molecule or molecular ion. Cluster atomization enthalpies are compared with bulk values from the literature.

  8. Consumers' Kansei Needs Clustering Method for Product Emotional Design Based on Numerical Design Structure Matrix and Genetic Algorithms.

    Science.gov (United States)

    Yang, Yan-Pu; Chen, Deng-Kai; Gu, Rong; Gu, Yu-Feng; Yu, Sui-Huai

    2016-01-01

    Consumers' Kansei needs reflect their perception about a product and always consist of a large number of adjectives. Reducing the dimension complexity of these needs to extract primary words not only enables the target product to be explicitly positioned, but also provides a convenient design basis for designers engaging in design work. Accordingly, this study employs a numerical design structure matrix (NDSM) by parameterizing a conventional DSM and integrating genetic algorithms to find optimum Kansei clusters. A four-point scale method is applied to assign link weights of every two Kansei adjectives as values of cells when constructing an NDSM. Genetic algorithms are used to cluster the Kansei NDSM and find optimum clusters. Furthermore, the process of the proposed method is presented. The details of the proposed approach are illustrated using an example of electronic scooter for Kansei needs clustering. The case study reveals that the proposed method is promising for clustering Kansei needs adjectives in product emotional design.

  9. Structural Changes in the Mn4Ca Cluster and the Mechanism of Photosynthetic Water Splitting

    Energy Technology Data Exchange (ETDEWEB)

    Pushkar, Y.; Yano, J.; Sauer, K.; Boussac, A.; Yachandra, V.K.

    2007-10-25

    Photosynthetic water oxidation, where water is oxidized to dioxygen, is a fundamental chemical reaction that sustains the biosphere. This reaction is catalyzed by a Mn4Ca complex in the photosystem II (PS II) oxygen-evolving complex (OEC): a multiproteinassembly embedded in the thylakoid membranes of green plants, cyanobacteria, and algae. The mechanism of photosynthetic water oxidation by the Mn4Ca cluster in photosystem II is the subject of much debate, although lacking structural characterization of the catalytic intermediates. Biosynthetically exchanged Ca/Sr-PS II preparations and x-ray spectroscopy, including extended x-ray absorption fine structure (EXAFS), allowed us to monitor Mn-Mn and Ca(Sr)-Mn distances in the four intermediate S states, S0 through S3, of the catalytic cycle that couples the one-electron photochemistry occurring at the PS II reaction center with the four-electron water-oxidation chemistry taking place at the Mn4Ca(Sr) cluster. We have detected significant changes in the structure of the complex, especially in the Mn-Mn and Ca(Sr)-Mn distances, on the S2-to-S3 and S3-to-S0 transitions. These results implicate the involvement of at least one common bridging oxygen atom between the Mn-Mn and Mn-Ca(Sr) atoms in the O-O bond formation. Because PS II cannot advance beyond the S2 state in preparations that lack Ca(Sr), these results show that Ca(Sr) is one of the critical components in the mechanism of the enzyme. The results also show that Ca is not just a spectator atom involved in providing a structural framework, but is actively involved in the mechanism of water oxidation and represents a rare example of a catalytically active Ca cofactor.

  10. First Cluster results of the magnetic field structure of the mid- and high-altitude cusps

    Directory of Open Access Journals (Sweden)

    P. J. Cargill

    Full Text Available Magnetic field measurements from the four Cluster spacecraft from the mid- and high-altitude cusp are presented. Cluster underwent two encounters with the mid-altitude cusp during its commissioning phase (24 August 2000. Evidence for field-aligned currents (FACs was seen in the data from all three operating spacecraft from northern and southern cusps. The extent of the FACs was of the order of 1 RE in the X-direction, and at least 300 km in the Y-direction. However, fine-scale field structures with scales of the order of the spacecraft separation (300 km were observed within the FACs. In the northern crossing, two of the spacecraft appeared to lie along the same magnetic field line, and observed very well matched signals. However, the third spacecraft showed evidence for structuring transverse to the field on scales of a few hundred km. A crossing of the high-altitude cusp from 13 February 2001 is presented. It is revealed to be a highly dynamic structure with the boundaries moving with velocities ranging from a few km/s to tens of km/s, and having structure on timescales ranging from less than one minute up to several minutes. The cusp proper is associated with the presence of a very disordered magnetic field, which is entirely different from the magnetosheath turbulence.

    Key words. Magnetospheric physics (current systems; magnetopause, cusp, and boundary layers – Space plasma physics (discontinuities

  11. Titanium embedded cage structure formation in Al{sub n}Ti{sup +} clusters and their interaction with Ar

    Energy Technology Data Exchange (ETDEWEB)

    Torres, M. B., E-mail: begonia@ubu.es [Departamento de Matemáticas y Computación, Universidad de Burgos, 09006 Burgos (Spain); Vega, A.; Balbás, L. C. [Departamento de Física Teórica, Universidad de Valladolid, 47011 Valladolid (Spain); Aguilera-Granja, F. [Instituto de Física, Universidad de San Luis Potosí, 78000 San Luis de Potosí (Mexico)

    2014-05-07

    Recently, Ar physisorption was used as a structural probe for the location of the Ti dopant atom in aluminium cluster cations, Al{sub n}Ti{sup +} [Lang et al., J. Am. Soc. Mass Spectrom. 22, 1508 (2011)]. As an experiment result, the lack of Ar complexes for n > n{sub c} determines the cluster size for which the Ti atom is located inside of an Al cage. To elucidate the decisive factors for the formation of endohedrally Al{sub n}Ti{sup +}, experimentalists proposed detailed computational studies as indispensable. In this work, we investigated, using the density functional theory, the structural and electronic properties of singly titanium doped cationic clusters, Al{sub n}Ti{sup +} (n = 16–21) as well as the adsorption of an Ar atom on them. The first endohedral doped cluster, with Ti encapsulated in a fcc-like cage skeleton, appears at n{sub c} = 21, which is the critical number consistent with the exohedral-endohedral transition experimentally observed. At this critical size the non-crystalline icosahedral growth pattern, related to the pure aluminium clusters, with the Ti atom in the surface, changes into a endohedral fcc-like pattern. The map of structural isomers, relative energy differences, second energy differences, and structural parameters were determined and analyzed. Moreover, we show the critical size depends on the net charge of the cluster, being different for the cationic clusters (n{sub c} = 21) and their neutral counterparts (n{sub c} = 20). For the Al {sub n} Ti {sup +} · Ar complexes, and for n < 21, the preferred Ar adsorption site is on top of the exohedral Ti atom, with adsorption energy in very good agreement with the experimental value. Instead, for n = 21, the Ar adsorption occurs on the top an Al atom with very low absorption energy. For all sizes the geometry of the Al{sub n}Ti{sup +} clusters keeps unaltered in the Ar-cluster complexes. This fact indicates that Ar adsorption does not influence the cluster structure, providing support

  12. Effect of structural changes in sesquifulvalene on the intramolecular charge transfer and nonlinear polarizations a theoretical study

    Science.gov (United States)

    Nandi, P. K.; Mandal, K.; Kar, T.

    2003-11-01

    Ab initio HF calculations of the ground state structural parameters, and the time dependent HF (TDHF) calculations of static nonlinear polarizabilities have been performed for a number of sesquifulvalene derivatives. The calculated NLO parameters show a good correlation with the hardness parameters. The nature of hetero-atoms and their positions can strongly influence the intramolecular charge transfer (ICT) interactions and the nonlinear polarizations of sesquifulvalene. Nonlinear polarizabilities in the twisted structures have been found to depend both on the energy barrier to twist and the transition energy corresponding to the twisted ICT (TICT) state characterized by the HOMO → LUMO transition.

  13. From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation

    Directory of Open Access Journals (Sweden)

    Yu Wang

    2002-01-01

    Full Text Available Abstract:We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Crn metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.

  14. Nano structures of group 13-15 mixed heptamer clusters: a computational study.

    Science.gov (United States)

    Mohajeri, Afshan; Ebadi, Mahsa

    2012-05-10

    The structural and thermodynamic characteristics of lowest-energy structures of group 13-15 mixed heptamers in two distinct series [(HM)(k)(HM')(l)(NH)(7)] (M, M' = B, Al, Ga and k + l = 7) and [(HGa)(7)(YH)(m)(Y'H)(n)] (Y,Y' = N, P, As and m + n = 7) have been systematically investigated using the density functional approach. Our main goal is to get knowledge of the preferential bonding patterns of the first three rows of group 13-15 elements for the construction of mixed heptameric clusters. Structural parameters, thermodynamic properties of oligomerization reaction, band gaps, and dipole moments of the 18 lowest-energy structures of the studied heptamers in each series are compared to their corresponding binary parents, that is, [(HM)(7)(NH)(7)] and [(HGa)(7)(YH)(7)]. The stability of different isomer structures is discussed to reveal the competitiveness of group 13 and 15 bonding. Mixed heptamers are predicted to be thermodynamically more stable compared to a mixture of monomers. However, the favorability for the generation of mixed heptamers strongly depends on the nature of inserted metal and nonmetal pairs of group 13-15. Moreover, it is found that among all studied heptamers the smaller band gaps correspond to arsenic containing species which are close to the semiconducting regime, around 4.62-4.98 eV.

  15. Coherent Structures at Ion Scales in Fast Solar Wind: Cluster Observations

    Science.gov (United States)

    Perrone, D.; Alexandrova, O.; Roberts, O. W.; Lion, S.; Lacombe, C.; Walsh, A.; Maksimovic, M.; Zouganelis, I.

    2017-11-01

    We investigate the nature of magnetic turbulent fluctuations, around ion characteristic scales, in a fast solar wind stream, by using Cluster data. Contrarily to slow solar wind, where both Alfvénic (δ {b}\\perp \\gg δ {b}\\parallel ) and compressive (δ {b}\\parallel \\gg δ {b}\\perp ) coherent structures are observed, the turbulent cascade of fast solar wind is dominated by Alfvénic structures, namely, Alfvén vortices, with a small and/or finite compressive part, with the presence also of several current sheets aligned with the local magnetic field. Several examples of vortex chains are also recognized. Although an increase of magnetic compressibility around ion scales is observed also for fast solar wind, no strongly compressive structures are found, meaning that the nature of the slow and fast winds is intrinsically different. Multispacecraft analysis applied to this interval of fast wind indicates that the coherent structures are almost convected by the flow and aligned with the local magnetic field, I.e., their normal is perpendicular to {\\boldsymbol{B}}, which is consistent with a two-dimensional turbulence picture. Understanding intermittency and the related generation of coherent structures could provide a key insight into the nonlinear energy transfer and dissipation processes in magnetized and collisionless plasmas.

  16. Fractal structure of hadrons in processes with polarized protons at SPD NICA (Proposal for experiment)

    Czech Academy of Sciences Publication Activity Database

    Tokarev, M. V.; Zborovský, Imrich; Aparin, A. A.

    2015-01-01

    Roč. 12, č. 1 (2015), s. 48-58 ISSN 1547-4771 R&D Projects: GA MŠk LG14004 Institutional support: RVO:61389005 Keywords : asymmetry * high energy * polarization * proton-proton collisions * Self-similarity Subject RIV: BE - Theoretical Physics

  17. Effects of differently polarized microwave radiation on the microscopic structure of the nuclei in human fibroblasts.

    Science.gov (United States)

    Shckorbatov, Yuriy G; Pasiuga, Vladimir N; Goncharuk, Elena I; Petrenko, Tatiana Ph; Grabina, Valentin A; Kolchigin, Nicolay N; Ivanchenko, Dmitry D; Bykov, Victor N; Dumin, Oleksandr M

    2010-10-01

    To investigate the influence of microwave radiation on the human fibroblast nuclei, the effects of three variants of electromagnetic wave polarization, linear and left-handed and right-handed elliptically polarized, were examined. Experimental conditions were: frequency (f) 36.65 GHz, power density (P) at the surface of exposed object 1, 10, 30, and 100 µW/cm(2), exposure time 10 s. Human fibroblasts growing in a monolayer on a cover slide were exposed to microwave electromagnetic radiation. The layer of medium that covered cells during microwave exposure was about 1 mm thick. Cells were stained immediately after irradiation by 2% (w/v) orcein solution in 45% (w/v) acetic acid. Experiments were made at room temperature (25 °C), and control cell samples were processed in the same conditions. We assessed heterochromatin granule quantity (HGQ) at 600× magnification. Microwave irradiation at the intensity of 1 µW/cm(2) produced no effect, and irradiation at the intensities of 10 and 100 µW/cm(2) induced an increase in HGQ. More intense irradiation induced more chromatin condensation. The right-handed elliptically polarized radiation revealed more biological activity than the left-handed polarized one.

  18. Probing space–time structure of new physics with polarized beams ...

    Indian Academy of Sciences (India)

    Abstract. At the international linear collider large beam polarization of both the elec- tron and positron beams will enhance the signature of physics due to interactions that are beyond the standard model. Here we review our recently obtained results on a general model-independent method of determining for an arbitary ...

  19. Probing the Magnetic Field Structure in Sgr A* on Black Hole Horizon Scales with Polarized Radiative Transfer Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gold, Roman; McKinney, Jonathan C. [Department of Physics and Joint Space-Science Institute, University of Maryland, College Park, MD 20742 (United States); Johnson, Michael D.; Doeleman, Sheperd S. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States)

    2017-03-10

    Magnetic fields are believed to drive accretion and relativistic jets in black hole accretion systems, but the magnetic field structure that controls these phenomena remains uncertain. We perform general relativistic (GR) polarized radiative transfer of time-dependent three-dimensional GR magnetohydrodynamical simulations to model thermal synchrotron emission from the Galactic Center source Sagittarius A* (Sgr A*). We compare our results to new polarimetry measurements by the Event Horizon Telescope (EHT) and show how polarization in the visibility (Fourier) domain distinguishes and constrains accretion flow models with different magnetic field structures. These include models with small-scale fields in disks driven by the magnetorotational instability as well as models with large-scale ordered fields in magnetically arrested disks. We also consider different electron temperature and jet mass-loading prescriptions that control the brightness of the disk, funnel-wall jet, and Blandford–Znajek-driven funnel jet. Our comparisons between the simulations and observations favor models with ordered magnetic fields near the black hole event horizon in Sgr A*, though both disk- and jet-dominated emission can satisfactorily explain most of the current EHT data. We also discuss how the black hole shadow can be filled-in by jet emission or mimicked by the absence of funnel jet emission. We show that stronger model constraints should be possible with upcoming circular polarization and higher frequency (349 GHz) measurements.

  20. Probing the Magnetic Field Structure in Sgr A* on Black Hole Horizon Scales with Polarized Radiative Transfer Simulations

    International Nuclear Information System (INIS)

    Gold, Roman; McKinney, Jonathan C.; Johnson, Michael D.; Doeleman, Sheperd S.

    2017-01-01

    Magnetic fields are believed to drive accretion and relativistic jets in black hole accretion systems, but the magnetic field structure that controls these phenomena remains uncertain. We perform general relativistic (GR) polarized radiative transfer of time-dependent three-dimensional GR magnetohydrodynamical simulations to model thermal synchrotron emission from the Galactic Center source Sagittarius A* (Sgr A*). We compare our results to new polarimetry measurements by the Event Horizon Telescope (EHT) and show how polarization in the visibility (Fourier) domain distinguishes and constrains accretion flow models with different magnetic field structures. These include models with small-scale fields in disks driven by the magnetorotational instability as well as models with large-scale ordered fields in magnetically arrested disks. We also consider different electron temperature and jet mass-loading prescriptions that control the brightness of the disk, funnel-wall jet, and Blandford–Znajek-driven funnel jet. Our comparisons between the simulations and observations favor models with ordered magnetic fields near the black hole event horizon in Sgr A*, though both disk- and jet-dominated emission can satisfactorily explain most of the current EHT data. We also discuss how the black hole shadow can be filled-in by jet emission or mimicked by the absence of funnel jet emission. We show that stronger model constraints should be possible with upcoming circular polarization and higher frequency (349 GHz) measurements.

  1. Solving structure in the CP29 light harvesting complex with polarization-phased 2D electronic spectroscopy

    Science.gov (United States)

    Ginsberg, Naomi S.; Davis, Jeffrey A.; Ballottari, Matteo; Cheng, Yuan-Chung; Bassi, Roberto; Fleming, Graham R.

    2011-01-01

    The CP29 light harvesting complex from green plants is a pigment-protein complex believed to collect, conduct, and quench electronic excitation energy in photosynthesis. We have spectroscopically determined the relative angle between electronic transition dipole moments of its chlorophyll excitation energy transfer pairs in their local protein environments without relying on simulations or an X-ray crystal structure. To do so, we measure a basis set of polarized 2D electronic spectra and isolate their absorptive components on account of the tensor relation between the light polarization sequences used to obtain them. This broadly applicable advance further enhances the acuity of polarized 2D electronic spectroscopy and provides a general means to initiate or feed back on the structural modeling of electronically-coupled chromophores in condensed phase systems, tightening the inferred relations between the spatial and electronic landscapes of ultrafast energy flow. We also discuss the pigment composition of CP29 in the context of light harvesting, energy channeling, and photoprotection within photosystem II. PMID:21321222

  2. The Venus Emissivity Mapper - Investigating the Atmospheric Structure and Dynamics of Venus' Polar Region

    Science.gov (United States)

    Widemann, T.; Marcq, E.; Tsang, C.; Mueller, N. T.; Kappel, D.; Helbert, J.; Dyar, M. D.; Smrekar, S. E.

    2017-12-01

    Venus' climate evolution is driven by the energy balance of its global cloud layers. Venus displays the best-known case of polar vortices evolving in a fast-rotating atmosphere. Polar vortices are pervasive in the Solar System and may also be present in atmosphere-bearing exoplanets. While much progress has been made since the early suggestion that the Venus clouds are H2O-H2SO4 liquid droplets (Young 1973), several cloud parameters are still poorly constrained, particularly in the lower cloud layer and optically thicker polar regions. The average particle size is constant over most of the planet but increases toward the poles. This indicates that cloud formation processes are different at latitudes greater than 60°, possibly as a result of the different dynamical regimes that exist in the polar vortices (Carlson et al. 1993, Wilson et al. 2008, Barstow et al. 2012). Few wind measurements exist in the polar region due to unfavorable viewing geometry of currently available observations. Cloud-tracking data indicate circumpolar circulation close to solid-body rotation. E-W winds decrease to zero velocity close to the pole. N-S circulation is marginal, with extremely variable morphology and complex vorticity patterns (Sanchez-Lavega et al. 2008, Luz et al. 2011, Garate-Lopez et al. 2013). The Venus Emissivity Mapper (VEM; Helbert et al., 2016) proposed for NASA's Venus Origins Explorer (VOX) and the ESA M5/EnVision orbiters has the capability to better constrain the microphysics (vertical, horizontal, time dependence of particle size distribution, or/and composition) of the lower cloud particles in three spectral bands at 1.195, 1.310 and 1.510 μm at a spatial resolution of 10 km. Circular polar orbit geometry would provide an unprecedented study of both polar regions within the same mission. In addition, VEM's pushbroom method will allow short timescale cloud dynamics to be assessed, as well as local wind speeds, using repeated imagery at 90 minute intervals

  3. The Venus Emissivity Mapper - Investigating the Atmospheric Structure and Dynamics of Venus’ Polar Region

    Science.gov (United States)

    Widemann, Thomas; Marcq, Emmanuel; Tsang, Constantine; Mueller, Nils; Kappel, David; Helbert, Joern; Dyar, Melinda; Smrekar, Suzanne

    2017-10-01

    Venus displays the best-known case of polar vortices evolving in a fast-rotating atmosphere. Polar vortices are pervasive in the Solar System and may also be present in atmosphere-bearing exoplanets. While much progress has been made since the early suggestion that the Venus clouds are H2O-H2SO4 liquid droplets (Young 1973), several cloud parameters are still poorly constrained, particularly in the lower cloud layer and optically thicker polar regions. The average particle size is constant over most of the planet but increases toward the poles. This indicates that cloud formation processes are different at latitudes greater than 60°, possibly as a result of the different dynamical regimes that exist in the polar vortices (Carlson et al. 1993, Wilson et al. 2008, Barstow et al. 2012).Few wind measurements exist in the polar region due to unfavorable viewing geometry of currently available observations. Cloud-tracking data indicate circumpolar circulation close to solid-body rotation. E-W winds decrease to zero velocity close to the pole. N-S circulation is marginal, with extremely variable morphology and complex vorticity patterns (Sanchez-Lavega et al. 2008, Luz et al. 2011, Garate-Lopez et al. 2013).The Venus Emissivity Mapper (VEM; Helbert et al., 2016) proposed for NASA’s Venus Origins Explorer (VOX) and the ESA M5/EnVision orbiters has the capability to better constrain the microphysics (vertical, horizontal, time dependence of particle size distribution, or/and composition) of the lower cloud particles in three spectral bands at 1.195, 1.310 and 1.510 μm at a spatial resolution of ~10 km. Circular polar orbit geometry would provide an unprecedented simultaneous study of both polar regions within the same mission. In addition, VEM’s pushbroom method will allow short timescale cloud dynamics to be assessed, as well as local wind speeds, using repeated imagery at 90 minute intervals. Tracking lower cloud motions as proxies for wind measurements at high

  4. Structures, electronic properties and magnetisms of FeBN (N ≤ 15) clusters: density functional theory investigations

    International Nuclear Information System (INIS)

    Liu Huoyan; Lel Xueling; Chen Hang; Liu Zhifeng; Liu Liren; Zhu Hengjiang

    2011-01-01

    The equilibrium structures, electronic properties and magnetisms of FeB N (N ≤ 15) clusters have been investigated by generalized gradient approximation (GGA) of density functional theory at different spin multiplicities. The average atomic binding energies, second-order energy differences and gaps of ground-state structures are calculated and discussed. The results show that FeB 3 , FeB 8 , FeB 12 and FeB 14 possess relatively higher stabilities. Moreover, there is a distinct hybridization between the d orbital of Fe and the p orbital of B for the ground-state cluster. The total magnetic moment for groundstate cluster is mainly provided by 3 d orbital of Fe atom, and exhibits the odd-even oscillation tendency with the increasing of cluster size. (authors)

  5. The new magnetic white dwarf PG 1031 + 234 - Polarization and field structure at more than 500 milion Gauss

    Science.gov (United States)

    Schmidt, Gary D.; West, Steven C.; Liebert, James; Green, Richard F.; Stockman, H. S.

    1986-01-01

    The discovery and study of a PG white dwarf which shows strong linear and circular polarization modulated with a rotation period of 3 hr 24 min is reported. The new star, PG 1031 + 234, is more highly magnetic than even Grw +70 deg 8247, with absorption components of hydrogen in its optical and UV spectra corresponding to fields from 200 to more than 500 MG. An asymmetric dependence of polarization on rotational phase shows that the surface field structure on the star is more complex than a simple centered dipole. The basic observational features can be well reproduced by a rotating star containing an oblique centered dipole punctuated near its magnetic equator by a high-field spot containing primarily radial field lines.

  6. Determination of spectral, structural and energetic properties of small lithium clusters, within the density functional theory formalism

    International Nuclear Information System (INIS)

    Gardet, G.

    1995-01-01

    A systematic study of small lithium clusters (with size less than 19), within the Density Functional Theory (DFT) formalism is presented. We examine structural properties of the so called local level of approximation. For clusters with size smaller than 8, the conformations are well known from ab initio calculations and are found here at much lower computational cost, with only small differences. For bigger clusters, two growth pattern have been used, based upon the increase of the number of pentagonal subunits in the clusters by absorption of one or two Li atoms. Several new stable structures are proposed. Then DFT gradient-corrected functionals have been used for relative stability determination of these clusters. Ionisation potentials and binding energies are also investigated in regard to clusters size and geometry. Calculations of excited states of lithium clusters (with size less than 9) have been performed within two different approaches. Using a set of Kohn-Sham orbitals to construct wave functions, oscillator strengths calculation of the electric dipole transitions is performed. Transition energies, oscillator strengths and optical absorption presented here are generally in reasonable agreement with the experimental data and the Configuration Interaction calculations. (author)

  7. The structure and assembly history of cluster-sized haloes in self-interacting dark matter

    Science.gov (United States)

    Brinckmann, Thejs; Zavala, Jesús; Rapetti, David; Hansen, Steen H.; Vogelsberger, Mark

    2018-02-01

    We perform dark-matter-only simulations of 28 relaxed massive cluster-sized haloes for cold dark matter (CDM) and self-interacting dark matter (SIDM) models, to study structural differences between the models at large radii, where the impact of baryonic physics is expected to be very limited. We find that the distributions for the radial profiles of the density, ellipsoidal axial ratios and velocity anisotropies (β) of the haloes differ considerably between the models (at the ˜1σ level), even at ≳ 10 per cent of the virial radius, if the self-scattering cross-section is σ/mχ = 1 cm2 g-1. Direct comparison with observationally inferred density profiles disfavours SIDM for σ/mχ = 1 cm2 g-1, but in an intermediate radial range ( ˜ 3 per cent of the virial radius), where the impact of baryonic physics is uncertain. At this level of the cross-section, we find a narrower β distribution in SIDM, clearly skewed towards isotropic orbits, with no SIDM (90 per cent of CDM) haloes having β > 0.12 at 7 per cent of the virial radius. We estimate that with an observational sample of ˜30 (˜1015 M⊙) relaxed clusters, β can potentially be used to put competitive constraints on SIDM, once observational uncertainties improve by a factor of a few. We study the suppression of the memory of halo assembly history in SIDM clusters. For σ/mχ = 1 cm2 g-1, we find that this happens only in the central halo regions (˜1/4 of the scale radius of the halo), and only for haloes that assembled their mass within this region earlier than a formation redshift zf ˜ 2. Otherwise, the memory of assembly remains and is reflected in ways similar to CDM, albeit with weaker trends.

  8. Polarization of modified titanium and titanium–zirconium creates nano-structures while hydride formation is modulated

    Energy Technology Data Exchange (ETDEWEB)

    Frank, Matthias J.; Walter, Martin S. [Department of Biomaterials, Institute for Clinical Dentistry, University of Oslo, PO Box 1109 Blindern, NO-0317 Oslo (Norway); Institute of Medical and Polymer Engineering, Chair of Medical Engineering, Technische Universität München, Boltzmannstrasse 15, D-85748 Garching (Germany); Bucko, Miroslaw M. [Department of Ceramics and Refractory Materials, Faculty of Materials Science and Ceramics, AGH University of Science and Technology, Al Mickiewicza 30, 30-059 Krakow (Poland); Pamula, Elzbieta [Department of Biomaterials, Faculty of Materials Science and Ceramics, AGH University of Science and Technology, Al Mickiewicza 30, 30-059 Krakow (Poland); Lyngstadaas, S. Petter [Department of Biomaterials, Institute for Clinical Dentistry, University of Oslo, PO Box 1109 Blindern, NO-0317 Oslo (Norway); Haugen, Håvard J., E-mail: h.j.haugen@odont.uio.no [Department of Biomaterials, Institute for Clinical Dentistry, University of Oslo, PO Box 1109 Blindern, NO-0317 Oslo (Norway)

    2013-10-01

    The majority of titanium based bone-level dental implants available on the market today feature a sand-blasted and acid-etched (SBAE) surface that contains comparably high hydrogen levels. Cathodic polarization of titanium in acidic solutions is known to further increase titanium hydride on the surface. The aim of this study was to explore the effect of cathodic reduction on titanium (Ti) and titanium–zirconium (TiZr) with a SBAE surface in order to investigate the potential of such a process for further improving surfaces for bone anchored dental implants. Samples of both materials were cathodically polarized in acidic solution at different current densities and for different process times. Chemical analysis of the hydrogen levels by SIMS showed that cathodic reduction re-arranged the hydride already present on the surfaces from the etching process but could not significantly increase hydride levels. The hydrogen layer created by the preceding hot acid etching appeared to modulate further hydride creation. Analysis of the surface topography by SEM showed changes to the nano-topography of both materials after polarization. TiZr showed homogeneously distributed nano-spheres as they were already observed for TiZr SBAE at increased size of 80–100 nm on the whole surface. By contrast, polarization of Ti created nano-nodules and nano-spheres of 150–200 nm on the surface. These spheres were interconnected to form flower-like structures along the ridges and peaks of the surface. Moreover the flanks were covered by a rippled structure of isotropically distributed small-diameter (10–20 nm) nano-nodules.

  9. Structures and energetics of hydrated deprotonated cis-pinonic acid anion clusters and their atmospheric relevance

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Gao-Lei; Zhang, Jun; Valiev, Marat; Wang, Xue-Bin

    2017-01-01

    Pinonic acid, a C10-monocarboxylic acid with a hydrophilic –CO2H group and a hydrophobic hydrocarbon backbone, is a key intermediate oxidation product of α-pinene – an important monoterpene compound in biogenic emission processes that influences the atmosphere. Molecular interaction between cis-pinonic acid and water is essential for understanding its role in the formation and growth of pinene-derived secondary organic aerosols. In this work, we studied the structures, energetics, and optical properties of hydrated clusters of cis-pinonate anion (cPA–), the deprotonated form of cis-pinonic acid, by negative ion photoelectron spectroscopy and ab initio theoretical calculations. Our results show that cPA– can adopt two different structural configurations – open and folded. In the absence of waters, the open configuration has the lowest energy and provides the best agreement with the experiment. The addition waters, which mainly interact with the negatively charged -CO2– group, gradually stabilize the folded configuration and lower its energy difference relative to the most stable open-configured structure. Thermochemical and equilibrium hydrate distribution analysis suggests that the mono- and di- hydrates are likely to exist in humid atmospheric environment with high populations. The detailed molecular description of cPA– hydrated clusters unraveled in this study provides a valuable reference for understanding the initial nucleation process and aerosol formation involving organics containing both hydrophilic and hydrophobic groups, as well as for analyzing the optical properties of those organic aerosols.

  10. On the structural and electronic properties of hexanuclear vanadium oxide clusters V6On(-/0) (n=12-15): is V6O12 cluster planar or cage-like?

    Science.gov (United States)

    Wang, Ling-Fei; Xie, Lu; Fang, Hong-Ling; Li, Yun-Fei; Zhang, Xiao-Bin; Wang, Bin; Zhang, Yong-Fan; Huang, Xin

    2014-10-15

    Density functional theory (DFT) calculations are carried out to investigate the structural and electronic properties of a series of hexanuclear vanadium oxide clusters V6On(-/0) (n=12-15). Generalized Koopmans' theorem is applied to predict the vertical detachment energies (VDEs) and simulate the photoelectron spectra (PES) for V6On(-) (n=12-15) clusters. Extensive DFT calculations are performed in search of the lowest-energy structures for both the anions and neutrals. All of these clusters appear to prefer the polyhedral cage structures, in contrast to the planar star-like structures observed in prior model surface studies for the V6O12 cluster. Molecular orbitals are performed to analyze the chemical bonding in the hexanuclear vanadium oxide clusters and provide insights into the sequential oxidation of V6On(-) (n=12-15) clusters. The V6On(-) (n=12-15) clusters possess well-defined V(5+) and V(3+) sites, and may serve as molecular models for surface defects. Electron spin density analyses show that the unpaired electrons in V6On(-) (n=12-14) clusters are primarily localized on the V(3+) sites rather than on the V(5+) sites. The difference gas phase versus model surface structures of V6O12 hints the critical roles of cluster-substrate interactions in stabilizing the planar V6O12 cluster on model surfaces. Copyright © 2014 Elsevier B.V. All rights reserved.

  11. Coherent structures at ion scales in fast and slow solar wind: Cluster observations

    Science.gov (United States)

    Perrone, D.; Alexandrova, O.; Zouganelis, Y.; Roberts, O.; Lion, S.; Escoubet, C. P.; Walsh, A. P.; Maksimovic, M.; Lacombe, C.

    2017-12-01

    Spacecraft measurements generally reveal that solar wind electromagnetic fluctuations are in a state of fully-developed turbulence. Turbulence represents a very complex problem in plasmas since cross-scale coupling and kinetic effects are present. Moreover, the intermittency phenomenon, i.e. the manifestation of the non-uniform and inhomogeneous energy transfer and dissipation in a turbulent system, represents a very important aspect of the solar wind turbulent cascade. Here, we study coherent structures responsible for solar wind intermittency around ion characteristic scales. We find that, in fast solar wind, intermittency is due to Alfvén vortex-like structures and current sheets. In slow solar wind, we observe as well compressive structures like magnetic solitons, holes and shocks. By using high-time resolution magnetic field data of multi-point measurements of Cluster spacecraft, we characterize the observed coherent structures in terms of topology and propagation speed. We show that all structures around ion characteristic scales, both in fast and slow solar wind, are characterized by a strong wave-vector anisotropy in the perpendicular direction with respect to the local magnetic field. Moreover, some of them propagate in the plasma rest frame in the direction perpendicular to the local field. Finally, a further analysis on the electron and ion velocity distributions shows a high variability; in particular, close to coherent structures the electron and ion distribution functions appear strongly deformed and far from the thermodynamic equilibrium. Possible interpretations of the observed structures and their role in the heating process of the plasma are also discussed.

  12. Mirror structures above and below the linear instability threshold: Cluster observations, fluid model and hybrid simulations

    Directory of Open Access Journals (Sweden)

    V. Génot

    2009-02-01

    Full Text Available Using 5 years of Cluster data, we present a detailed statistical analysis of magnetic fluctuations associated with mirror structures in the magnetosheath. We especially focus on the shape of these fluctuations which, in addition to quasi-sinusoidal forms, also display deep holes and high peaks. The occurrence frequency and the most probable location of the various types of structures is discussed, together with their relation to local plasma parameters. While these properties have previously been correlated to the β of the plasma, we emphasize here the influence of the distance to the linear mirror instability threshold. This enables us to interpret the observations of mirror structures in a stable plasma in terms of bistability and subcritical bifurcation. The data analysis is supplemented by the prediction of a quasi-static anisotropic MHD model and hybrid numerical simulations in an expanding box aimed at mimicking the magnetosheath plasma. This leads us to suggest a scenario for the formation and evolution of mirror structures.

  13. Cluster magnetic field observations in the magnetosheath: four-point measurements of mirror structures

    Directory of Open Access Journals (Sweden)

    E. A. Lucek

    Full Text Available The Cluster spacecraft have returned the first simultaneous four-point measurements of the magnetosheath. We present an analysis of data recorded on 10 November 2000, when the four spacecrafts observed an interval of strong mirrorlike activity. Correlation analysis between spacecraft pairs is used to examine the scale size of the mirror structures in three dimensions. Two examples are presented which suggest that the scale size of mirror structures is ~ 1500–3000 km along the flow direction, and shortest along the magnetopause normal (< 600 km, which, in this case, is approximately perpendicular to both the mean magnetic field and the magnetosheath flow vector. Variations on scales of ~ 750–1000 km are found along the maximum variance direction. The level of correlation in this direction, however, and the time lag observed, are found to be variable. These first results suggest that variations occur on scales of the order of the spacecraft separation ( ~ 1000 km in at least two directions, but analysis of further examples and a statistical survey of structures observed with different magnetic field orientations and tetrahedral configurations will enable us to describe more fully the size and orientation of mirror structures.

    Key words. Magnetosphenic physics (magnetosheath; plasma waves and instabilities

  14. Discovering anatomical patterns with pathological meaning by clustering of visual primitives in structural brain MRI

    Science.gov (United States)

    Leon, Juan; Pulido, Andrea; Romero, Eduardo

    2015-01-01

    Computational anatomy is a subdiscipline of the anatomy that studies macroscopic details of the human body structure using a set of automatic techniques. Different reference systems have been developed for brain mapping and morphometry in functional and structural studies. Several models integrate particular anatomical regions to highlight pathological patterns in structural brain MRI, a really challenging task due to the complexity, variability, and nonlinearity of the human brain anatomy. In this paper, we present a strategy that aims to find anatomical regions with pathological meaning by using a probabilistic analysis. Our method starts by extracting visual primitives from brain MRI that are partitioned into small patches and which are then softly clustered, forming different regions not necessarily connected. Each of these regions is described by a co- occurrence histogram of visual features, upon which a probabilistic semantic analysis is used to find the underlying structure of the information, i.e., separated regions by their low level similarity. The proposed approach was tested with the OASIS data set which includes 69 Alzheimer's disease (AD) patients and 65 healthy subjects (NC).

  15. The multi-scattering-Xα method for analysis of the electronic structure of atomic clusters

    International Nuclear Information System (INIS)

    Bahurmuz, A.A.; Woo, C.H.

    1984-12-01

    A computer program, MSXALPHA, has been developed to carry out a quantum-mechanical analysis of the electronic structure of molecules and atomic clusters using the Multi-Scattering-Xα (MSXα) method. The MSXALPHA program is based on a code obtained from the University of Alberta; several improvements and new features were incorporated to increase generality and efficiency. The major ones are: (1) minimization of core memory usage, (2) reduction of execution time, (3) introduction of a dynamic core allocation scheme for a large number of arrays, (4) incorporation of an atomic program to generate numerical orbitals used to construct the initial molecular potential, and (5) inclusion of a routine to evaluate total energy. This report is divided into three parts. The first discusses the theory of the MSXα method. The second gives a detailed description of the program, MSXALPHA. The third discusses the results of calculations carried out for the methane molecule (CH 4 ) and a four-atom zirconium cluster (Zr 4 )

  16. Structural Characterizations of Palladium Clusters Prepared by Polyol Reduction of [PdCl 4 ] (2-) Ions.

    Science.gov (United States)

    Schiavo, Loredana; Aversa, Lucrezia; Tatti, Roberta; Verucchi, Roberto; Carotenuto, Gianfranco

    2016-01-01

    Palladium nanoparticles are of great interest in many industrial fields, ranging from catalysis and hydrogen technology to microelectronics, thanks to their unique physical and chemical properties. In this work, palladium clusters have been prepared by reduction of [PdCl4](2-) ions with ethylene glycol, in the presence of poly(N-vinyl-2-pyrrolidone) (PVP) as stabilizer. The stabilizer performs the important role of nucleating agent for the Pd atoms with a fast phase separation, since palladium atoms coordinated to the polymer side-groups are forced at short distances during nucleation. Quasispherical palladium clusters with a diameter of ca. 2.6 nm were obtained by reaction in air at 90°C for 2 hours. An extensive materials characterization by transmission electron microscopy (TEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and other characterizations (TGA, SEM, EDS-SEM, and UV-Vis) has been performed in order to evaluate the structure and oxidation state of nanopalladium.

  17. Cluster Interaction of Enterprise Structures in Housing Sector of Municipalities in Ensuring Improvement of Territories

    Directory of Open Access Journals (Sweden)

    Nedelin Mikhail, D.

    2016-03-01

    Full Text Available The process of modernization and greening of business activity is considered in the paper. This process requires in terms of the development dynamics of Russian regions, the implementation of directed towards the modern transformation of the municipal infrastructure in the region, which allows to transform the reform processes on different objects to achieve well-being in the Russian regions from the perspective of state interests, business and civil society. The effective direction for the modernization of the system to ensure the regional social-economic development is the creation of our proposed mechanism of cluster interaction of state and business structures in the sphere of housing and communal services of municipalities. Therefore, in this study, an analysis of the directions of state support for the development of cluster cooperation in the sphere of housing and communal services of municipalities, aimed at achieving a multiplier effect, in the exercise of entrepreneurial activity in the region socially significant areas, in particular - in the landscaping and planting areas is carried out.

  18. Surface self-diffusion of adatom on Pt cluster with truncated octahedron structure

    Energy Technology Data Exchange (ETDEWEB)

    Yang Jianyu, E-mail: wuliyangjianyu@yahoo.com.c [Department of Maths and Physics, Hunan Institute of Engineering, Xiangtan 411104 (China); Hu Wangyu, E-mail: wangyuhu2001@yahoo.com.c [Department of Applied Physics, Hunan University, Changsha 410082 (China); Chen Shuguang [Department of Applied Physics, Hunan University, Changsha 410082 (China)

    2010-05-03

    Surface diffusion of single Pt adatom on Pt cluster with truncated octahedron structure is investigated through a combination of molecular dynamics and nudged elastic band method. Using an embedded atom method to describe the atomic interactions, the minimum energy paths are determined and the energy barriers for adatom diffusion across and along step are evaluated. The diffusion of adatom crossing step edge between {l_brace}111{r_brace} and {l_brace}100{r_brace} facets has a surprisingly low barrier of 0.03 eV, which is 0.12 eV lower than the barrier for adatom diffusion from {l_brace}111{r_brace} to neighboring {l_brace}111{r_brace} facet. Owing to the small barrier of adatom diffusion across the step edge between {l_brace}111{r_brace} and {l_brace}100{r_brace} facets, the diffusion of adatom along the step edge cannot occur. The molecular dynamics simulations at low temperatures also support these results. Our results show that mass transport will prefer step with {l_brace}100{r_brace} microfacet and the Pt clusters can have only {l_brace}111{r_brace} facets in epitaxial growth.

  19. First principles molecular dynamics of molten NaI: Structure, self-diffusion, polarization effects, and charge transfer

    Science.gov (United States)

    Galamba, N.; Costa Cabral, B. J.

    2007-09-01

    The structure and self-diffusion of NaI and NaCl at temperatures close to their melting points are studied by first principles Hellmann-Feynman molecular dynamics (HFMD). The results are compared with classical MD using rigid-ion (RI) and shell-model (ShM) interionic potentials. HFMD for NaCl was reported before at a higher temperature [N. Galamba and B. J. Costa Cabral, J. Chem. Phys. 126, 124502 (2007)]. The main differences between the structures predicted by HFMD and RI MD for NaI concern the cation-cation and the anion-cation pair correlation functions. A ShM which allows only for the polarization of I- reproduces the main features of the HFMD structure of NaI. The inclusion of polarization effects for both ionic species leads to a more structured ionic liquid, although a good agreement with HFMD is also observed. HFMD Green-Kubo self-diffusion coefficients are larger than those obtained from RI and ShM simulations. A qualitative study of charge transfer in molten NaI and NaCl was also carried out with the Hirshfeld charge partitioning method. Charge transfer in molten NaI is comparable to that in NaCl, and results for NaCl at two temperatures support the view that the magnitude of charge transfer is weakly state dependent for ionic systems. Finally, Hirshfeld charge distributions indicate that differences between RI and HFMD results are mainly related to polarization effects, while the influence of charge transfer fluctuations is minimal for these systems.

  20. PF2fit: Polar Fast Fourier Matched Alignment of Atomistic Structures with 3D Electron Microscopy Maps.

    Directory of Open Access Journals (Sweden)

    Radhakrishna Bettadapura

    2015-10-01

    Full Text Available There continue to be increasing occurrences of both atomistic structure models in the PDB (possibly reconstructed from X-ray diffraction or NMR data, and 3D reconstructed cryo-electron microscopy (3D EM maps (albeit at coarser resolution of the same or homologous molecule or molecular assembly, deposited in the EMDB. To obtain the best possible structural model of the molecule at the best achievable resolution, and without any missing gaps, one typically aligns (match and fits the atomistic structure model with the 3D EM map. We discuss a new algorithm and generalized framework, named PF(2 fit (Polar Fast Fourier Fitting for the best possible structural alignment of atomistic structures with 3D EM. While PF(2 fit enables only a rigid, six dimensional (6D alignment method, it augments prior work on 6D X-ray structure and 3D EM alignment in multiple ways: Scoring. PF(2 fit includes a new scoring scheme that, in addition to rewarding overlaps between the volumes occupied by the atomistic structure and 3D EM map, rewards overlaps between the volumes complementary to them. We quantitatively demonstrate how this new complementary scoring scheme improves upon existing approaches. PF(2 fit also includes two scoring functions, the non-uniform exterior penalty and the skeleton-secondary structure score, and implements the scattering potential score as an alternative to traditional Gaussian blurring. Search. PF(2 fit utilizes a fast polar Fourier search scheme, whose main advantage is the ability to search over uniformly and adaptively sampled subsets of the space of rigid-body motions. PF(2 fit also implements a new reranking search and scoring methodology that considerably improves alignment metrics in results obtained from the initial search.