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Sample records for complex low-dimensional structures

  1. Low Dimensionality Effects in Complex Magnetic Oxides

    Science.gov (United States)

    Kelley, Paula J. Lampen

    Complex magnetic oxides represent a unique intersection of immense technological importance and fascinating physical phenomena originating from interwoven structural, electronic and magnetic degrees of freedom. The resulting energetically close competing orders can be controllably selected through external fields. Competing interactions and disorder represent an additional opportunity to systematically manipulate the properties of pure magnetic systems, leading to frustration, glassiness, and other novel phenomena while finite sample dimension plays a similar role in systems with long-range cooperative effects or large correlation lengths. A rigorous understanding of these effects in strongly correlated oxides is key to manipulating their functionality and device performance, but remains a challenging task. In this dissertation, we examine a number of problems related to intrinsic and extrinsic low dimensionality, disorder, and competing interactions in magnetic oxides by applying a unique combination of standard magnetometry techniques and unconventional magnetocaloric effect and transverse susceptibility measurements. The influence of dimensionality and disorder on the nature and critical properties of phase transitions in manganites is illustrated in La0.7 Ca0.3MnO3, in which both size reduction to the nanoscale and chemically-controlled quenched disorder are observed to induce a progressive weakening of the first-order nature of the transition, despite acting through the distinct mechanisms of surface effects and site dilution. In the second-order material La0.8Ca0.2MnO3, a strong magnetic field is found to drive the system toward its tricritical point as competition between exchange interactions in the inhomogeneous ground state is suppressed. In the presence of large phase separation stabilized by chemical disorder and long-range strain, dimensionality has a profound effect. With the systematic reduction of particle size in microscale-phase-separated (La, Pr

  2. Low-dimensional compounds containing cyanido groups. XXIV. Crystal structure, spectroscopic and thermal properties of two Cu(II) tetracyanidoplatinate complexes with tetradentate N-donor ligands

    Czech Academy of Sciences Publication Activity Database

    Vávra, M.; Potočňák, I.; Dušek, Michal

    2014-01-01

    Roč. 409, JAN (2014), s. 441-448 ISSN 0020-1693 Institutional support: RVO:68378271 Keywords : structure analysis * low-dimensional compounds * cyanido group Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.046, year: 2014

  3. Physics of low-dimensional semiconductor structures

    CERN Document Server

    March, Norman; Tosi, Mario

    1993-01-01

    Presenting the latest advances in artificial structures, this volume discusses in-depth the structure and electron transport mechanisms of quantum wells, superlattices, quantum wires, and quantum dots It will serve as an invaluable reference and review for researchers and graduate students in solid-state physics, materials science, and electrical and electronic engineering

  4. Low-dimensional compounds containing cyanido groups. XXVIII. Crystal structure, spectroscopic and magnetic properties of two copper(II) tetracyanidoplatinate complexes with 1,2-diaminopropane

    International Nuclear Information System (INIS)

    Vavra, Martin; Potočňák, Ivan; Dušek, Michal; Čižmár, Erik; Ozerov, Mykhaylo; Zvyagin, Sergei A.

    2015-01-01

    Violet crystals of ([Cu(pn) 2 ] 2 [Pt(CN) 4 ])[Pt(CN) 4 ]·2H 2 O (1, pn=1,2-diaminopropane) and blue crystals of [Cu(pn)Pt(CN) 4 ] n ·nH 2 O (2) were prepared under hydrothermal conditions and characterized using elemental analysis, IR and UV–vis spectroscopy and by X-ray crystal structure analysis. Different number of ν(C≡N) absorption bands of these two compounds reflects their different structures. An X-ray crystal structure analysis has shown that complex 1 is of ionic character and is formed from trinuclear [Cu(pn) 2 –Pt(CN) 4 –Cu(pn) 2 ] 2+ complex cation and discrete [Pt(CN) 4 ] 2– anion together with two molecules of crystal water. On the other hand, complex 2 is of polymeric character and is formed by 2D networks of [Cu(pn)Pt(CN) 4 ] n composition and completed by n molecules of crystal water. Magnetic measurements show the presence of a weak antiferromagnetic exchange interaction in complex 1 (Θ=–0.2 K), while the magnetic susceptibility of complex 2 is well described by the model of uniform S=1/2 spin chain with exchange interaction J/k B =–1.64 K. - Graphical abstract: Two complexes of different structural types from the system Cu(II) – 1,2–diaminopropane – [Pt(CN) 4 ] 2– have been isolated. These were characterized by IR and UV–VIS spectroscopy, X–ray crystal structure analysis together with the magnetic measurements. On one hand ([Cu(pn) 2 ] 2 [Pt(CN) 4 ])[Pt(CN) 4 ]∙2H 2 O is of ionic character and is formed from trinuclear complex cation and discrete anion together with two molecules of crystal water. On the other hand, [Cu(pn)Pt(CN) 4 ] n ∙nH 2 O is of polymeric character and is formed by 2D networks of [Cu(pn)Pt(CN) 4 ] n composition and completed by n molecules of crystal water. - Highlights: • Two complexes of different compositions from one system have been isolated. • First complex is of ionic character and second one is of polymeric character. • Polymeric complex described as a spin chain in contrast to

  5. Future device applications of low-dimensional carbon superlattice structures

    Science.gov (United States)

    Bhattacharyya, Somnath

    2005-03-01

    We observe superior transport properties in low-dimensional amorphous carbon (a-C) and superlattice structures fabricated by a number of different techniques. Low temperature conductivity of these materials is explained using argument based on the crossover of dimensionality of weak localization and electron-electron interactions along with a change of sign of the magneto-resistance. These trends are significantly different from many other well characterized ordered or oriented carbon structures, and, show direct evidence of high correlation length, mobility and an effect of the dimensionality in low-dimensional a-C films. We show routes to prepare bespoke features by tuning the phase relaxation time in order to make high-speed devices over large areas. The artificially grown multi-layer superlattice structures of diamond-like amorphous carbon films show high-frequency resonance and quantum conductance suggesting sufficiently high values of phase coherence length in the present disordered a-C system that could lead to fast switching multi-valued logic.

  6. Low Dimensional Semiconductor Structures Characterization, Modeling and Applications

    CERN Document Server

    Horing, Norman

    2013-01-01

    Starting with the first transistor in 1949, the world has experienced a technological revolution which has permeated most aspects of modern life, particularly over the last generation. Yet another such revolution looms up before us with the newly developed capability to control matter on the nanometer scale. A truly extraordinary research effort, by scientists, engineers, technologists of all disciplines, in nations large and small throughout the world, is directed and vigorously pressed to develop a full understanding of the properties of matter at the nanoscale and its possible applications, to bring to fruition the promise of nanostructures to introduce a new generation of electronic and optical devices. The physics of low dimensional semiconductor structures, including heterostructures, superlattices, quantum wells, wires and dots is reviewed and their modeling is discussed in detail. The truly exceptional material, Graphene, is reviewed; its functionalization and Van der Waals interactions are included h...

  7. Low-dimensional compounds containing cyanido groups. XXVIII. Crystal structure, spectroscopic and magnetic properties of two copper(II) tetracyanidoplatinate complexes with 1,2-diaminopropane

    Czech Academy of Sciences Publication Activity Database

    Vavra, M.; Potočňák, I.; Dušek, Michal; Čižmár, E.; Ozerov, M.; Zvyagin, S.A.

    2015-01-01

    Roč. 225, May (2015), s. 202-208 ISSN 0022-4596 Institutional support: RVO:68378271 Keywords : spectroscopic studies * magnetic properties * crystal structure * [Pt(CN) ]2- anion * 1,2-diaminopropane Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.265, year: 2015

  8. Low-Dimensional Organic-Inorganic Halide Perovskite: Structure, Properties, and Applications.

    Science.gov (United States)

    Misra, Ravi K; Cohen, Bat-El; Iagher, Lior; Etgar, Lioz

    2017-10-09

    Three-dimensional (3 D) perovskite has attracted a lot of attention owing to its success in photovoltaic (PV) solar cells. However, one of its major crucial issues lies in its stability, which has limited its commercialization. An important property of organic-inorganic perovskite is the possibility of forming a layered material by using long organic cations that do not fit into the octahedral cage. These long organic cations act as a "barrier" that "caps" 3 D perovskite to form the layered material. Controlling the number of perovskite layers could provide a confined structure with chemical and physical properties that are different from those of 3 D perovskite. This opens up a whole new batch of interesting materials with huge potential for optoelectronic applications. This Minireview presents the synthesis, properties, and structural orientation of low-dimensional perovskite. It also discusses the progress of low-dimensional perovskite in PV solar cells, which, to date, have performance comparable to that of 3 D perovskite but with enhanced stability. Finally, the use of low-dimensional perovskite in light-emitting diodes (LEDs) and photodetectors is discussed. The low-dimensional perovskites are promising candidates for LED devices, mainly because of their high radiative recombination as a result of the confined low-dimensional quantum well. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Evolution of structure with Fe layer thickness in low dimensional Fe/Tb multilayered structures

    International Nuclear Information System (INIS)

    Harris, V.G.; Aylesworth, K.D.; Elam, W.T.; Koon, N.C.; Coehoorn, R.; Hoving, W.

    1992-01-01

    This paper reports on the atomic structure of a series of low-dimensional Fe/Tb multilayered structures which has been explored using a conversion-electron, extended x-ray absorption fine structure (EXAFS) technique. A structural transition from a close-packed amorphous structure to a body-centered crystalline structure is detected to occur over an Fe layer thickness range of 12.5 Angstrom to 15.0 Angstrom (Tb thickness is held constant at 4.5 Angstrom). Magnetic properties, specifically, magnetization, anisotropy field, and Kerr rotation angle, are measured and found to change significantly in response to this transition. Exploitation of the polarization properties of synchrotron radiation allowed for the description of the atomic structure both perpendicular and parallel to the sample plane

  10. Detection of Defect-Induced Magnetism in Low-Dimensional ZnO Structures by Magnetophotocurrent.

    Science.gov (United States)

    Lorite, Israel; Kumar, Yogesh; Esquinazi, Pablo; Zandalazini, Carlos; de Heluani, Silvia Perez

    2015-09-09

    The detection of defect-induced magnetic order in single low-dimensional oxide structures is in general difficult because of the relatively small yield of magnetically ordered regions. In this work, the effect of an external magnetic field on the transient photocurrent measured after light irradiation on different ZnO samples at room temperature is studied. It has been found that a magnetic field produces a change in the relaxation rate of the transient photocurrent only in magnetically ordered ZnO samples. This rate can decrease or increase with field, depending on whether the magnetically ordered region is in the bulk or only at the surface of the ZnO sample. The phenomenon reported here is of importance for the development of magneto-optical low-dimensional oxides devices and provides a new guideline for the detection of magnetic order in low-dimensional magnetic semiconductors. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Characteristics of exciton photoluminescence kinetics in low-dimensional silicon structures

    CERN Document Server

    Sachenko, A V; Manojlov, E G; Svechnikov, S V

    2001-01-01

    The time-resolved visible photoluminescence of porous nanocrystalline silicon films obtained by laser ablation have been measured within the temperature range 90-300 K. A study has been made of the interrelationship between photoluminescence characteristics (intensity, emission spectra, relaxation times, their temperature dependencies and structural and dielectric properties (size and shapes of Si nanocrystals, oxide phase of nanocrystal coating, porosity). A photoluminescence model is proposed that describes photon absorption and emission occurring in quantum-size Si nanocrystals while coupled subsystems of electron-hole pairs and excitons take part in the recombination. Possible excitonic Auger recombination mechanism in low-dimensional silicon structures is considered

  12. How to measure the cooper pair mass using plasmons in low-dimensional superconductor structures

    International Nuclear Information System (INIS)

    Mishonov, T.M.

    1990-06-01

    The creation of the Cooper pair mass-spectroscopy is suggested. The plasmons in low-dimensional superconductor structures (layers or wires in dielectric background) are theoretically considered to that purpose. The Cooper pair mass m * can be determined by measurements of the Doppler shift of the plasmon frequency when a direct current is applied through the superconductor. The plasmons with frequency ω lower than the superconducting gap 2 Δ can be detected by the same fare-infrared (FIR) absorption technique and grating couplings used previously for investigation of two-dimension (2D) plasmons in semiconductor microstructures. (author). 17 refs, 2 figs

  13. Electron-hole liquid in semiconductors and low-dimensional structures

    Science.gov (United States)

    Sibeldin, N. N.

    2017-11-01

    The condensation of excitons into an electron-hole liquid (EHL) and the main EHL properties in bulk semiconductors and low-dimensional structures are considered. The EHL properties in bulk materials are discussed primarily in qualitative terms based on the experimental results obtained for germanium and silicon. Some of the experiments in which the main EHL thermodynamic parameters (density and binding energy) have been obtained are described and the basic factors that determine these parameters are considered. Topics covered include the effect of external perturbations (uniaxial strain and magnetic field) on EHL stability; phase diagrams for a nonequilibrium exciton-gas-EHL system; information on the size and concentration of electron-hole drops (EHDs) under various experimental conditions; the kinetics of exciton condensation and of recombination in the exciton-gas-EHD system; dynamic EHD properties and the motion of EHDs under the action of external forces; the properties of giant EHDs that form in potential wells produced by applying an inhomogeneous strain to the crystal; and effects associated with the drag of EHDs by nonequilibrium phonons (phonon wind), including the dynamics and formation of an anisotropic spatial structure of the EHD cloud. In discussing EHLs in low-dimensional structures, a number of studies are reviewed on the observation and experimental investigation of phenomena such as spatially indirect (dipolar) electron-hole and exciton (dielectric) liquids in GaAs/AlGaAs structures with double quantum wells (QWs), EHDs containing only a few electron-hole pairs (dropletons), EHLs in type-I silicon QWs, and spatially direct and dipolar EHLs in type-II silicon-germanium heterostructures.

  14. Low-Dimensional Material: Structure-Property Relationship and Applications in Energy and Environmental Engineering

    Science.gov (United States)

    Xiao, Hang

    In the past several decades, low-dimensional materials (0D materials, 1D materials and 2D materials) have attracted much interest from both the experimental and theoretical points of view. Because of the quantum confinement effect, low-dimensional materials have exhibited a kaleidoscope of fascinating phenomena and unusual physical and chemical properties, shedding light on many novel applications. Despite the enormous success has been achieved in the research of low-dimensional materials, there are three fundamental challenges of research in low-dimensional materials: 1) Develop new computational tools to accurately describe the properties of low-dimensional materials with low computational cost. 2) Predict and synthesize new low-dimensional materials with novel properties. 3) Reveal new phenomenon induced by the interaction between low-dimensional materials and the surrounding environment. In this thesis, atomistic modelling tools have been applied to address these challenges. We first developed ReaxFF parameters for phosphorus and hydrogen to give an accurate description of the chemical and mechanical properties of pristine and defected black phosphorene. ReaxFF for P/H is transferable to a wide range of phosphorus and hydrogen containing systems including bulk black phosphorus, blue phosphorene, edge-hydrogenated phosphorene, phosphorus clusters and phosphorus hydride molecules. The potential parameters were obtained by conducting global optimization with respect to a set of reference data generated by extensive ab initio calculations. We extended ReaxFF by adding a 60° correction term which significantly improved the description of phosphorus clusters. Emphasis was placed on the mechanical response of black phosphorene with different types of defects. Compared to the nonreactive SW potential of phosphorene, ReaxFF for P/H systems provides a significant improvement in describing the mechanical properties of the pristine and defected black phosphorene, as well

  15. Low-dimensional compounds containing cyano groups. XIV. Crystal structure, spectroscopic, thermal and magnetic properties of [CuL 2][Pt(China)4] complexes (L=ethylenediamine or N,N-dimethylethylenediamine)

    International Nuclear Information System (INIS)

    Potocnak, Ivan; Vavra, Martin; Cizmar, Erik; Tibenska, Katarina; Orendacova, Alzbeta; Steinborn, Dirk; Wagner, Christoph; Dusek, Michal; Fejfarova, Karla; Schmidt, Harry; Muller, Thomas; Orendac, Martin; Feher, Alexander

    2006-01-01

    Violet crystals of [Cu(en) 2 ][Pt(China) 4 ] and blue crystals of [Cu(dmen) 2 ][Pt(China) 4 ] were crystallized from the water-methanol solution containing CuCl 2 .2H 2 O, ethylenediamine (en) or N,N-dimethylethylenediamine (dmen) and K 2 [Pt(China) 4 ].3H 2 O. Both compounds were characterized using elemental analysis, infrared and UV-VIS spectroscopy, magnetic measurements, specific heat measurements and thermal analysis. X-ray structure analysis revealed chain-like structure in both compounds. The covalent chains are built of Cu(II) ions linked by [Pt(China) 4 ] 2- anions in the [111] and [101] direction, respectively. The Cu(II) atoms are hexacoordinated by four nitrogen atoms in the equatorial plane from two molecules of bidentate ligands L with average Cu-N distance of 2.022(2) and 2.049(4) A, respectively. Axial positions are occupied by two nitrogen atoms from bridging [Pt(China) 4 ] 2- anions at longer Cu-N distance of 2.537(2) and 2.600(5) A, respectively. Both materials are characterized by the presence of weak antiferromagnetic exchange coupling. Despite the one-dimensional (1D) character of the structure, the analysis of magnetic properties and specific heat at very low temperatures shows that [Cu(en) 2 ][Pt(China) 4 ] behaves as two-dimensional (2D) spatially anisotropic square lattice Heisenberg magnet, while more pronounced influence of interlayer coupling is observed in [Cu(dmen) 2 ][Pt(China) 4 ]. - Graphical abstract: Chain-like structure in [Cu(en) 2 ][Pt(China) 4 ] (R=H) and [Cu(dmen) 2 ][Pt(China) 4 ] (R=CH 3 ) compounds

  16. Low-Dimensional Organic Tin Bromide Perovskites and Their Photoinduced Structural Transformation.

    Science.gov (United States)

    Zhou, Chenkun; Tian, Yu; Wang, Mingchao; Rose, Alyssa; Besara, Tiglet; Doyle, Nicholas K; Yuan, Zhao; Wang, Jamie C; Clark, Ronald; Hu, Yanyan; Siegrist, Theo; Lin, Shangchao; Ma, Biwu

    2017-07-24

    Hybrid organic-inorganic metal halide perovskites possess exceptional structural tunability, with three- (3D), two- (2D), one- (1D), and zero-dimensional (0D) structures on the molecular level all possible. While remarkable progress has been realized in perovskite research in recent years, the focus has been mainly on 3D and 2D structures, with 1D and 0D structures significantly underexplored. The synthesis and characterization of a series of low-dimensional organic tin bromide perovskites with 1D and 0D structures is reported. Using the same organic and inorganic components, but at different ratios and reaction conditions, both 1D (C 4 N 2 H 14 )SnBr 4 and 0D (C 4 N 2 H 14 Br) 4 SnBr 6 can be prepared in high yields. Moreover, photoinduced structural transformation from 1D to 0D was investigated experimentally and theoretically in which photodissociation of 1D metal halide chains followed by structural reorganization leads to the formation of a more thermodynamically stable 0D structure. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. NATO Advanced Research Workshop on Thin Film Growth Techniques for Low-Dimensional Structures

    CERN Document Server

    Parkin, S; Dobson, P; Neave, J; Arrott, A

    1987-01-01

    This work represents the account of a NATO Advanced Research Workshop on "Thin Film Growth Techniques for Low Dimensional Structures", held at the University of Sussex, Brighton, England from 15-19 Sept. 1986. The objective of the workshop was to review the problems of the growth and characterisation of thin semiconductor and metal layers. Recent advances in deposition techniques have made it possible to design new material which is based on ultra-thin layers and this is now posing challenges for scientists, technologists and engineers in the assessment and utilisation of such new material. Molecular beam epitaxy (MBE) has become well established as a method for growing thin single crystal layers of semiconductors. Until recently, MBE was confined to the growth of III-V compounds and alloys, but now it is being used for group IV semiconductors and II-VI compounds. Examples of such work are given in this volume. MBE has one major advantage over other crystal growth techniques in that the structure of the growi...

  18. Correlation of Photocatalytic Activity with Band Structure of Low-dimensional Semiconductor Nanostructures

    Science.gov (United States)

    Meng, Fanke

    Photocatalytic hydrogen generation by water splitting is a promising technique to produce clean and renewable solar fuel. The development of effective semiconductor photocatalysts to obtain efficient photocatalytic activity is the key objective. However, two critical reasons prevent wide applications of semiconductor photocatalysts: low light usage efficiency and high rates of charge recombination. In this dissertation, several low-dimensional semiconductors were synthesized with hydrothermal, hydrolysis, and chemical impregnation methods. The band structures of the low-dimensional semiconductor materials were engineered to overcome the above mentioned two shortcomings. In addition, the correlation between the photocatalytic activity of the low-dimensional semiconductor materials and their band structures were studied. First, we studied the effect of oxygen vacancies on the photocatalytic activity of one-dimensional anatase TiO2 nanobelts. Given that the oxygen vacancy plays a significant role in band structure and photocatalytic performance of semiconductors, oxygen vacancies were introduced into the anatase TiO2 nanobelts during reduction in H2 at high temperature. The oxygen vacancies of the TiO2 nanobelts boosted visible-light-responsive photocatalytic activity but weakened ultraviolet-light-responsive photocatalytic activity. As oxygen vacancies are commonly introduced by dopants, these results give insight into why doping is not always beneficial to the overall photocatalytic performance despite increases in absorption. Second, we improved the photocatalytic performance of two-dimensional lanthanum titanate (La2Ti2 O7) nanosheets, which are widely studied as an efficient photocatalyst due to the unique layered crystal structure. Nitrogen was doped into the La2Ti2O7 nanosheets and then Pt nanoparticles were loaded onto the La2Ti2O7 nanosheets. Doping nitrogen narrowed the band gap of the La2Ti 2O7 nanosheets by introducing a continuum of states by the valence

  19. Experimental study on the spin-orbit coupling property in low-dimensional semiconductor structures

    International Nuclear Information System (INIS)

    Zhao, Hongming

    2010-01-01

    The spin-orbit coupling and optical properties have been studied in several low-dimensional semiconductor structures. First, the spin dynamics in (001) GaAs/AlGaAs two-dimensional electron gas was investigated by time resolved Kerr rotation technique under a transverse magnetic field. The in-plane spin lifetime is found to be anisotropic. The results show that the electron density in two-dimensional electron gas channel strongly affects the Rashba spin-orbit coupling. Then, a large anisotropy of the magnitude of in-plane conduction electron g factor in asymmetric (001) GaAs/AlGaAs QWs was observed and its tendency of temperature dependence was studied. Second, the experimental study of the in-plane-orientation dependent spin splitting in the C(0001) GaN/AlGaN two-dimensional electron gas at room temperature was reported. The measurement of circular photo-galvanic effect current clearly shows the isotropic in-plane spin splitting in this system for the first time. Third, the first measurement of conduction electron g factor in GaAsN at room temperature was done by using time resolved Kerr rotation technique. It demonstrates that the g factor can be modified drastically by introducing a small amount of nitrogen in GaAs bulk. Finally, the optical characteristic of indirect type II transition in a series of size and shape-controlled linear CdTe/CdSe/CdTe heterostructure nano-rods was studied by steady-state and time resolved photoluminescence. Results show the steady transfer from the direct optical transition (type I) within CdSe to the indirect transition (type II) between CdSe/CdTe as the length of the nano-rods increases. (author)

  20. The complexity of translationally invariant low-dimensional spin lattices in 3D

    Science.gov (United States)

    Bausch, Johannes; Piddock, Stephen

    2017-11-01

    In this theoretical paper, we consider spin systems in three spatial dimensions and consider the computational complexity of estimating the ground state energy, known as the local Hamiltonian problem, for translationally invariant Hamiltonians. We prove that the local Hamiltonian problem for 3D lattices with face-centered cubic unit cells and 4-local translationally invariant interactions between spin-3/2 particles and open boundary conditions is QMAEXP-complete, where QMAEXP is the class of problems which can be verified in exponential time on a quantum computer. We go beyond a mere embedding of past hard 1D history state constructions, for which the local spin dimension is enormous: even state-of-the-art constructions have local dimension 42. We avoid such a large local dimension by combining some different techniques in a novel way. For the verifier circuit which we embed into the ground space of the local Hamiltonian, we utilize a recently developed computational model, called a quantum ring machine, which is especially well suited for translationally invariant history state constructions. This is encoded with a new and particularly simple universal gate set, which consists of a single 2-qubit gate applied only to nearest-neighbour qubits. The Hamiltonian construction involves a classical Wang tiling problem as a binary counter which translates one cube side length into a binary description for the encoded verifier input and a carefully engineered history state construction that implements the ring machine on the cubic lattice faces. These novel techniques allow us to significantly lower the local spin dimension, surpassing the best translationally invariant result to date by two orders of magnitude (in the number of degrees of freedom per coupling). This brings our models on par with the best non-translationally invariant construction.

  1. EMRS Spring Meeting 2014 Symposium D: Phonons and fluctuations in low dimensional structures

    International Nuclear Information System (INIS)

    2014-01-01

    The E-MRS 2014 Spring meeting, held from 26-30th May 2014 in Lille included the Symposium D entitled ''Phonons and Fluctuations in Low Dimensional Structures'', the first edition of its kind. The symposium was organised in response to the increasing interest in the study of phonons in the context of advances in condensed matter physics, electronics, experimental methods and theory and, in particular, the transfer of energy across atomic interfaces and the propagation of energy in the nm-scale. Steering heat by light or vice versa and examining nano-scale energy conversion (as in thermoelectricity and harvesting e.g. in biological systems) are two aspects that share the underlying science of energy processes across atomic interfaces and energy propagation in the nanoscale and or in confined systems. The nanometer scale defies several of the bulk relationships as confinement of electrons and phonons, locality and non-equilibrium become increasingly important. The propagation of phonons as energy carriers impacts not only heat transfer, but also the very concept and handling of temperature in non-equilibrium and highly localised conditions. Much of the needed progress depends on the materials studied and this symposium targeted the interface material aspects as well as the emerging concepts to advance in this field. The symposium had its origins in a series of meetings and seminars including: (1) the first Phonon Engineering Workshop, funded by Catalan Institute for Research and Advanced Studies (ICREA), the then MICINN, the CNRS, VTT, and several EU projects, held in Saint Feliu de Guixols (Girona, Spain) from 24th to 27th of May 2010 with 65 participants from Europe, the USA and Japan; (2) the first Phonons and Fluctuations workshop, held in Paris on 8th and 9th November 2010, supported by French, Spanish and Finnish national projects and EU projects, attended by about 50 researchers; (3) the second Phonon and Fluctuations workshop, held in Paris

  2. EMRS Spring Meeting 2014 Symposium D: Phonons and fluctuations in low dimensional structures

    Science.gov (United States)

    2014-11-01

    The E-MRS 2014 Spring meeting, held from 26-30th May 2014 in Lille included the Symposium D entitled ''Phonons and Fluctuations in Low Dimensional Structures'', the first edition of its kind. The symposium was organised in response to the increasing interest in the study of phonons in the context of advances in condensed matter physics, electronics, experimental methods and theory and, in particular, the transfer of energy across atomic interfaces and the propagation of energy in the nm-scale. Steering heat by light or vice versa and examining nano-scale energy conversion (as in thermoelectricity and harvesting e.g. in biological systems) are two aspects that share the underlying science of energy processes across atomic interfaces and energy propagation in the nanoscale and or in confined systems. The nanometer scale defies several of the bulk relationships as confinement of electrons and phonons, locality and non-equilibrium become increasingly important. The propagation of phonons as energy carriers impacts not only heat transfer, but also the very concept and handling of temperature in non-equilibrium and highly localised conditions. Much of the needed progress depends on the materials studied and this symposium targeted the interface material aspects as well as the emerging concepts to advance in this field. The symposium had its origins in a series of meetings and seminars including: (1) the first Phonon Engineering Workshop, funded by Catalan Institute for Research and Advanced Studies (ICREA), the then MICINN, the CNRS, VTT, and several EU projects, held in Saint Feliu de Guixols (Girona, Spain) from 24th to 27th of May 2010 with 65 participants from Europe, the USA and Japan; (2) the first Phonons and Fluctuations workshop, held in Paris on 8th and 9th November 2010, supported by French, Spanish and Finnish national projects and EU projects, attended by about 50 researchers; (3) the second Phonon and Fluctuations workshop, held in Paris on 8th and 9th

  3. On the application of the partition of unity method for nonlocal response of low-dimensional structures

    Science.gov (United States)

    Natarajan, Sundararajan

    2014-12-01

    The main objectives of the paper are to (1) present an overview of nonlocal integral elasticity and Aifantis gradient elasticity theory and (2) discuss the application of partition of unity methods to study the response of low-dimensional structures. We present different choices of approximation functions for gradient elasticity, namely Lagrange intepolants, moving least-squares approximants and non-uniform rational B-splines. Next, we employ these approximation functions to study the response of nanobeams based on Euler-Bernoulli and Timoshenko theories as well as to study nanoplates based on first-order shear deformation theory. The response of nanobeams and nanoplates is studied using Eringen's nonlocal elasticity theory. The influence of the nonlocal parameter, the beam and the plate aspect ratio and the boundary conditions on the global response is numerically studied. The influence of a crack on the axial vibration and buckling characteristics of nanobeams is also numerically studied.

  4. (TMTSF)2X materials and structural implications for low-dimensional polymeric and disordered molecular semiconductors

    DEFF Research Database (Denmark)

    Bechgaard, Klaus; Nielsen, Martin Meedom; Krebs, Frederik C

    2000-01-01

    The structural characteristics and the relation to the electronic properties of three types of molecular materials are discussed. In TMTSF2X salts a triclinic unit cell it suggested to be important in avoiding a 2k(F) Peierls distortion. In polythiophenes appropriate ordering of microcrystallites...

  5. EXAFS as a tool for investigation of the local environment of Ge atoms in buried low-dimensional structures

    International Nuclear Information System (INIS)

    Demchenko, I.N.; Lawniczak-Jablonska, K.; Liliental-Weber, Z.; Zakharov, D.N.; Zhuravlev, K.S.

    2005-01-01

    In spite of large number of articles dedicated to the investigation of GeSi islands, a lot of problems concerning growth mechanism and island composition, as well as elastic strains inside the QDs, are still unsolved. To solve such problems, the GeSi low dimensional structures were studied by Extended X-Ray Absorption Fine Structure (EXAFS). The aim of this investigation was to get knowledge about the local structure around Ge atoms inside formed quantum dots. The paper presents a series of measurements performed for a single Ge layer buried in the silicon matrix at A1 station at the HASYLAB/DESY (Germany) with the angle of 45 o between the incident beam and sample surface. The fluorescence, total electron yield and the transmission modes of detection were used. To confirm the EXAFS analysis conclusion more measurements were performed using transmission electron microscopy (TEM). The low temperature samples with 8-20 ML of Ge were investigated by cross-section and plan-view TEM. The reported results of TEM studies of the local structure of germanium quantum dots (QDs) in Si/Ge/Si '' sandwich '' structures are in good correlation with EXAFS conclusion

  6. Hot-carrier solar cells using low-dimensional quantum structures

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Daiki; Kasamatsu, Naofumi; Harada, Yukihiro; Kita, Takashi [Department of Electrical and Electronic Engineering, Graduate School of Engineering, Kobe University, 1-1 Rokkodai, Nada, Kobe 657-8501 (Japan)

    2014-10-27

    We propose a high-conversion-efficiency solar cell (SC) utilizing the hot carrier (HC) population in an intermediate-band (IB) of a quantum dot superlattice (QDSL) structure. The bandgap of the host semiconductor in this device plays an important role as an energy-selective barrier for HCs in the QDSLs. According to theoretical calculation using the detailed balance model with an air mass 1.5 spectrum, the optimum IB energy is determined by a trade-off relation between the number of HCs with energy exceeding the conduction-band edge and the number of photons absorbed by the valence band−IB transition. Utilizing experimental data of HC temperature in InAs/GaAs QDSLs, the maximum conversion efficiency under maximum concentration (45 900 suns) has been demonstrated to increase by 12.6% as compared with that for a single-junction GaAs SC.

  7. The relation between geometry, hydrology and stability of complex hillslopes examined using low-dimensional hydrological models

    NARCIS (Netherlands)

    Talebi, A.

    2008-01-01

    Key words: Hillslope geometry, Hillslope hydrology, Hillslope stability, Complex hillslopes, Modeling shallow landslides, HSB model, HSB-SM model.

    The hydrologic response of a hillslope to rainfall involves a complex, transient saturated-unsaturated interaction that usually leads to a

  8. Electronic structure and properties of NbS{sub 2} and TiS{sub 2} low dimensional structures

    Energy Technology Data Exchange (ETDEWEB)

    Gueller, F., E-mail: guller@tandar.cnea.gov.ar [Centro Atomico Constituyentes, GIyANN, CNEA, San Martin, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas, C1033AAJ Buenos Aires (Argentina); Helman, C. [Centro Atomico Constituyentes, GIyANN, CNEA, San Martin, Buenos Aires (Argentina); Llois, A.M. [Centro Atomico Constituyentes, GIyANN, CNEA, San Martin, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas, C1033AAJ Buenos Aires (Argentina); Departamento de Fisica Juan Jose Giambiagi, FCEyN, UBA, Buenos Aires (Argentina)

    2012-08-15

    Transition metal dichalcogenides have a laminar structure, weakly bound through van der Waals interactions. Due to their technological applications in catalytic processes the bulk structure of many of them has been widely studied in the last 30 years. Some of them, such as NbTe{sub 2} and TiSe{sub 2}, show superconductivity and have been, therefore, the subject of intense study. Novoselov et al. (2005) achieved to isolate not only graphene but also other bidimensional crystals, among them layers of some dichalcogenides. These bidimensional crystals preserve their monocrystallinity under normal ambient conditions, keeping the crystal structure of the bulk. In this contribution we calculate the magnetic and electronic properties of 2D layers of NbS{sub 2} (non-magnetic metal in 3D) and TiS{sub 2} (non-magnetic semimetal in 3D) as well as quasi 1D chains cut out from these layers.

  9. Low-dimensional compounds containing cyanide groups. XXV. Synthesis, spectroscopic properties and crystal structures of two ionic iron(II) complexes with tricyanomethanide: tris(1,10-phenanthroline-κ(2)N,N')iron(II) bis(tricyanomethanide) and tris(2,2'-bipyridine-κ(2)N,N')iron(II) bis(tricyanomethanide) sesquihydrate.

    Science.gov (United States)

    Potočňák, Ivan; Váhovská, Lucia; Herich, Peter

    2014-05-01

    Two new diamagnetic coordination compounds, [Fe(phen)3][C(CN)3]2, (I), and [Fe(bpy)3][C(CN)3]2·1.5H2O, (II), have been synthesized and characterized by single-crystal X-ray diffraction analysis, and IR and UV-Vis spectroscopy (phen is 1,10-phenanthroline, C12H8N2, and bpy is 2,2'-bipyridine, C10H8N2). Both compounds are ionic with distorted octahedral [Fe(phen)3](2+) or [Fe(bpy)3](2+) complex cations, with average Fe-N distances of 1.977 (2) and 1.971 (3) Å, respectively, and two uncoordinated planar tricyanomethanide, or [C(CN)3](-), counter-anions balancing the positive charges of the cations. Solvent water molecules and tcm anions in (II) are linked via O-H...N hydrogen bonds into negatively charged layers and the interlayer space is filled by [Fe(bpy)3](2+) cations. The structures of (I) and (II) are stabilized by π-π interactions between the stacked aromatic rings of the phen ligands of two adjacent cations and by O-H...N hydrogen bonds, respectively, and also by π-π stacking interactions between phen and tcm units in (I).

  10. Learning Low-Dimensional Metrics

    OpenAIRE

    Jain, Lalit; Mason, Blake; Nowak, Robert

    2017-01-01

    This paper investigates the theoretical foundations of metric learning, focused on three key questions that are not fully addressed in prior work: 1) we consider learning general low-dimensional (low-rank) metrics as well as sparse metrics; 2) we develop upper and lower (minimax)bounds on the generalization error; 3) we quantify the sample complexity of metric learning in terms of the dimension of the feature space and the dimension/rank of the underlying metric;4) we also bound the accuracy ...

  11. Regions of Different Confinement in Low-Dimensional AlyInxGa1−x−yN Quantum Structures

    Directory of Open Access Journals (Sweden)

    A. Gröning

    2007-01-01

    Full Text Available The optical properties of metal-organic vapor phase epitaxy grown AlyInxGa1−x−yN quantum dot structures have been studied by time-resolved photoluminescence experiments. We investigated the recombination dynamics of the photo-exited carriers in dependence of the growth parameters such as aluminium flow and the duration of the growth interruption after the dot deposition. Our results confirm the presence of localized states, where the degree of localization is strongly dependent on the growth conditions. To describe this behavior, we propose a band structure with coupled potentials for these nanostructures. Finally, we demonstrate state filling to prove the zero-dimensional character of the strongly localized states in our quaternary quantum dots.

  12. Recent advances in imaging of properties and growth of low dimensional structures for photonics and electronics by XPEEM

    International Nuclear Information System (INIS)

    Zakharov, A.A.; Mikkelsen, A.; Andersen, J.N.

    2012-01-01

    Highlights: ► 3d electronic band mapping is made using XPEEM. ► Free-standing graphene on SiC can be made by atomic intercalation. ► XPEEM gives a deeper insight into growth of self-seeded III–V nanowires. ► Presents controlled self-propelled droplet dynamics on GaP surface. ► Presents punp-probe experiments in the attosecond time range. -- Abstract: Spectroscopic Photoemission and Low Energy Electron Microscopy (SPELEEM) is a very powerful and diverse microscopy technique for the investigation of surfaces, interfaces, buried layers and nanoscale objects like nanoparticles and nanowires. The many significant results from photoemission Electron microscopy (PEEM) in recent years are linked with the exploitation of advanced light sources such as synchrotrons and new advanced laser systems. Combined also with low energy electron microscopy (LEEM) it allows a complementary chemical and structural analysis making LEEM/PEEM a versatile multitechnique instrument. To illustrate the extreme diversity, we give a summary of the recent studies with the SPELEEM installed at the soft X-ray beamline I311 at the MAXII synchrotron storage ring and a portable electrostatic PEEM used with ultra-fast XUV laser technology. The examples cover topics such as full-cone 3D band mapping by using the photoelectron diffraction mode of the microscope, growth mechanism and detailed doping profile of III–V nanowires, growth and intercalation of graphene on SiC substrates, droplet dynamics on GaP(1 1 1) surface, surface chemistry and control of nanostructure fabrication. Moreover, the first results of PEEM experiments using extreme ultraviolet attosecond pulse trains are discussed.

  13. Low-dimensional molecular metals

    CERN Document Server

    Toyota, Naoki; Muller, Jens

    2007-01-01

    Assimilating research in the field of low-dimensional metals, this monograph provides an overview of the status of research on quasi-one- and two-dimensional molecular metals, describing normal-state properties, magnetic field effects, superconductivity, and the phenomena of interacting p and d electrons.

  14. Physics of low-dimensional systems

    International Nuclear Information System (INIS)

    Anon.

    1989-01-01

    The physics of low-dimensional systems has developed in a remarkable way over the last decade and has accelerated over the last few years, in particular because of the discovery of the new high temperature superconductors. The new developments started more than fifteen years ago with the discovery of the unexpected quasi-one-dimensional character of the TTF-TCNQ. Since then the field of conducting quasi-one-dimensional organic system have been rapidly growing. Parallel to the experimental work there has been an important theoretical development of great conceptual importance, such as charge density waves, soliton-like excitations, fractional charges, new symmetry properties etc. A new field of fundamental importance was the discovery of the Quantum Hall Effect in 1980. This field is still expanding with new experimental and theoretical discoveries. In 1986, then, came the totally unexpected discovery of high temperature superconductivity which started an explosive development. The three areas just mentioned formed the main themes of the Symposium. They do not in any way exhaust the progress in low-dimensional physics. We should mention the recent important development with both two-dimensional and one-dimensional and even zero-dimensional structures (quantum dots). The physics of mesoscopic systems is another important area where the low dimensionality is a key feature. Because of the small format of this Symposium we could unfortunately not cover these areas

  15. CT Image Reconstruction in a Low Dimensional Manifold

    OpenAIRE

    Cong, Wenxiang; Wang, Ge; Yang, Qingsong; Hsieh, Jiang; Li, Jia; Lai, Rongjie

    2017-01-01

    Regularization methods are commonly used in X-ray CT image reconstruction. Different regularization methods reflect the characterization of different prior knowledge of images. In a recent work, a new regularization method called a low-dimensional manifold model (LDMM) is investigated to characterize the low-dimensional patch manifold structure of natural images, where the manifold dimensionality characterizes structural information of an image. In this paper, we propose a CT image reconstruc...

  16. Complex photonic structures

    International Nuclear Information System (INIS)

    Wiersma, D.S.

    2013-01-01

    We discuss in detail the optical properties of complex photonic structures, in particular those with a dominating disorder component. We will focus on their general transport properties, as well as on their use as light sources (random lasers). The basis for the theory of multiple light scattering in random systems will be explained as a tutorial introduction to the topic, including the explicit calculation of the effect of coherent backscattering. We will discuss various structures that go beyond regular disordered ones, in particular Levy glasses, liquid crystals, and quasicrystals, and show examples of their optical properties both from a conceptual and practical point of view.

  17. Optical properties of low-dimensional materials

    CERN Document Server

    Ogawa, T

    1998-01-01

    This book surveys recent theoretical and experimental studies of optical properties of low-dimensional materials. As an extended version of Optical Properties of Low-Dimensional Materials (Volume 1, published in 1995 by World Scientific), Volume 2 covers a wide range of interesting low-dimensional materials including both inorganic and organic systems, such as disordered polymers, deformable molecular crystals, dilute magnetic semiconductors, SiGe/Si short-period superlattices, GaAs quantum wires, semiconductor microcavities, and photonic crystals. There are excellent review articles by promis

  18. Nature of low dimensional structural modulations and relative phase stability in RexMo(W)1-xS2 transition metal dichalcogenide alloys

    KAUST Repository

    Sahu, R.

    2017-03-08

    We report on the various types of Peierls like two dimensional structural modulations and relative phase stability of 2H and 1T poly-types in the RexMo1-xS2 and RexW1-xS2 alloy system. Theoretical calculation predicts a polytype phase transition cross over at ∼50 at. % of Mo and W in ReS2 in both monolayer and bulk form, respectively. Experimentally, two different types of structural modulations at 50% and a modulation corresponding to trimerization at 75% alloy composition are observed for RexMo1-xS2 and only one type of modulation is observed at the 50% RexW1-xS2 alloy system. The 50% alloy system is found to be a suitable monolithic candidate for metal semiconductor transition with minute external perturbation. ReS2 is known to be in the 2D Peierls distorted 1Td structure and forms a chain like superstructure. Incorporation of Mo and W atoms into the ReS2 lattice modifies the metal-metal hybridization between the cations and influences the structural modulation and electronic properties of the system. The results offer yet another effective way to tune the electronic structure and poly-type phases of this class of materials other than intercalation, strain, and vertical stacking arrangement.

  19. Nature of low dimensional structural modulations and relative phase stability in RexMo(W)1-xS2 transition metal dichalcogenide alloys

    KAUST Repository

    Sahu, R.; Bhat, U.; Batra, Nitin M; Sharona, H.; Vishal, B.; Sarkar, S.; Devi, Assa Aravindh Sasikala; Peter, S. C.; Roqan, Iman S.; Costa , P. M. F. J.; Datta, Ranjan

    2017-01-01

    We report on the various types of Peierls like two dimensional structural modulations and relative phase stability of 2H and 1T poly-types in the RexMo1-xS2 and RexW1-xS2 alloy system. Theoretical calculation predicts a polytype phase transition

  20. Confinement Effects in Low-Dimensional Lead Iodide Perovskite Hybrids

    NARCIS (Netherlands)

    Kamminga, Machteld E.; Fang, Honghua; Filip, Marina R.; Giustino, Feliciano; Baas, Jacobus; Blake, Graeme R.; Loi, Maria Antonietta; Palstra, Thomas T. M.

    2016-01-01

    We use a layered solution crystal growth technique to synthesize high-quality single crystals of phenylalkylammonium lead iodide organic/inorganic hybrid compounds. Single-crystal X-ray diffraction reveals low-dimensional structures consisting of inorganic sheets separated by bilayers of the organic

  1. Fermi level splitting and thermionic current improvement in low-dimensional multi-quantum-well (MQW) p-i-n structures

    International Nuclear Information System (INIS)

    Varonides, Argyrios C.

    2006-01-01

    Photo-excitation and subsequent thermionic currents are essential components of photo-excited carrier transport in multi-quantum-well photovoltaic (hetero-PV) structures. p-i-n multi-quantum structures are useful probes for a better understanding of PV device properties. Illumination of the intrinsic region of p-i-n multi-structures causes carrier trapping in any of the quantum wells, and subsequent carrier recombination or thermal escape is possible. At the vicinity of a quantum well, we find that the (quasi) Fermi levels undergo an upward split by a small, but non-negligible, energy amount ΔE F in the order of 12 meV. We conclude this fact by comparing the photo-excited carriers trapped in a quantum well, under illumination, to the carrier concentrations under dark. Based on such a prediction, we subsequently relate thermionic current density dependence on Fermi level splitting, concluding that excess thermal currents may increase by a factor of the order of 2. We conclude that illumination causes (a) Fermi level separation and (b) an apparent increase in thermionic currents

  2. Quantum Phenomena in Low-Dimensional Systems

    OpenAIRE

    Geller, Michael R.

    2001-01-01

    A brief summary of the physics of low-dimensional quantum systems is given. The material should be accessible to advanced physics undergraduate students. References to recent review articles and books are provided when possible.

  3. Mechanical properties of low dimensional materials

    Science.gov (United States)

    Saini, Deepika

    Recent advances in low dimensional materials (LDMs) have paved the way for unprecedented technological advancements. The drive to reduce the dimensions of electronics has compelled researchers to devise newer techniques to not only synthesize novel materials, but also tailor their properties. Although micro and nanomaterials have shown phenomenal electronic properties, their mechanical robustness and a thorough understanding of their structure-property relationship are critical for their use in practical applications. However, the challenges in probing these mechanical properties dramatically increase as their dimensions shrink, rendering the commonly used techniques inadequate. This dissertation focuses on developing techniques for accurate determination of elastic modulus of LDMs and their mechanical responses under tensile and shear stresses. Fibers with micron-sized diameters continuously undergo tensile and shear deformations through many phases of their processing and applications. Significant attention has been given to their tensile response and their structure-tensile properties relations are well understood, but the same cannot be said about their shear responses or the structure-shear properties. This is partly due to the lack of appropriate instruments that are capable of performing direct shear measurements. In an attempt to fill this void, this dissertation describes the design of an inexpensive tabletop instrument, referred to as the twister, which can measure the shear modulus (G) and other longitudinal shear properties of micron-sized individual fibers. An automated system applies a pre-determined twist to the fiber sample and measures the resulting torque using a sensitive optical detector. The accuracy of the instrument was verified by measuring G for high purity copper and tungsten fibers. Two industrially important fibers, IM7 carbon fiber and KevlarRTM 119, were found to have G = 17 and 2.4 GPa, respectively. In addition to measuring the shear

  4. Magnetic resonance of low dimensional magnetic solids

    Energy Technology Data Exchange (ETDEWEB)

    Gatteschi, D.; Ferraro, F.; Sessoli, R. (Florence Univ. (Italy))

    1994-06-01

    The utility of EPR and NMR in the study of low-dimensional magnetic solids is shown. A short summary of the basis of magnetic resonance in these systems is reported, and the importance of spin-diffusion and magnetic anisotropy evidenced. Some results from experiments on metal-radical chains and clusters are presented. (authors). 37 refs., 7 figs.

  5. Magnetic resonance of low dimensional magnetic solids

    International Nuclear Information System (INIS)

    Gatteschi, D.; Ferraro, F.; Sessoli, R.

    1994-01-01

    The utility of EPR and NMR in the study of low-dimensional magnetic solids is shown. A short summary of the basis of magnetic resonance in these systems is reported, and the importance of spin-diffusion and magnetic anisotropy evidenced. Some results from experiments on metal-radical chains and clusters are presented. (authors). 37 refs., 7 figs

  6. Topotactic reduction as a synthetic route for the preparation of low-dimensional Mn(II) oxide phases: the structure and magnetism of LaAMnO(4-x) (A = Sr, Ba).

    Science.gov (United States)

    Kitchen, Helen J; Saratovsky, Ian; Hayward, Michael A

    2010-07-14

    Reaction of LaSrMnO(4) with CaH(2) at 420 degrees C yields LaSrMnO(3.67(3)). Raising the temperature to 480 degrees C yields the Mn(II) phase LaSrMnO(3.50(2)). Neutron powder diffraction data show both phases adopt body-centred orthorhombic crystal structures (LaSrMnO(3.67(3)), Immm: a = 3.7256(1) A, b = 3.8227(1) A, c = 13.3617(4) A; LaSrMnO(3.50(2)), Immm: a = 3.7810(1) A, b = 3.7936(1) A, c = 13.3974(3) A) with anion vacancies located within the equatorial MnO(2-x) planes of the materials. Analogous reactivity is observed between LaBaMnO(4) and CaH(2) to yield body-centred tetragonal reduced phases (LaBaMnO(3.53(3)), I4/mmm: a = 3.8872(1)A, c = 13.6438(2) A). Low-temperature neutron diffraction and magnetisation data show that LaSrMnO(3.5) and LaBaMnO(3.5) exhibit three-dimensional antiferromagnetic order below 155 K and 135 K respectively. Above these temperatures, they exhibit two-dimensional antiferromagnetic order with paramagnetic behaviour observed above 480 K in both phases. The origin of the low dimensional magnetic order and ordering of the anion vacancies in the reduced phases is discussed.

  7. PREFACE: Dynamics of low-dimensional systems Dynamics of low-dimensional systems

    Science.gov (United States)

    Bernasconi, M.; Miret-Artés, S.; Toennies, J. P.

    2012-03-01

    vibrational spectra of clusters and carbon-based nanostructures, just to name a few of the low-dimensional systems addressed in this special issue, can be both accurately computed from first principles and measured experimentally. Even less computationally demanding semi-empirical simulations based on tight-binding or continuum models play a crucial role in assessing, for instance, the interplay between morphology, defects and the elastic properties of low-dimensional systems. The impressive amount of work and progress achieved in the past decade within the general theory and spectroscopy of the dynamics of low-dimensional systems is marked by several relevant trends that are exemplified by the contributions gathered together in this special issue. They span a wide spectrum of experimental and theoretical methods applied to the study of the dynamical properties of low-dimensional systems and new emerging phenomena at the nanoscale, such as the peculiar optical properties of ring shaped quantum dots, plasmon dynamics in metallic nanoclusters and the relaxation dynamics of nanomagnets. This issue is dedicated to our esteemed colleague Giorgio Benedek on the occasion of his 70th birthday. It collects together a number of papers written by authors from all over the world with a recognized reputation in the above mentioned fields where Giorgio Benedek has made important and fundamental contributions. Dynamics of low-dimensional systems contents Narratives Giorgio Benedek: an extraordinary universal scientist M Bernasconi, S Miret-Artés and J P Toennies Helium and carbon: two friends for life Giorgio Benedek Special Issue Papers Temperature dependence in atom-surface scattering Eli Pollak and J R Manson Density functional study of the decomposition pathways of SiH3 and GeH3 at the Si(100) and Ge(100) surfaces M Ceriotti, F Montalenti and M Bernasconi Comparative study of vibrations in submonolayer structures of potassium on Pt(111) G G Rusina, S V Eremeev, S D Borisova and E V

  8. Complexity of Curved Glass Structures

    Science.gov (United States)

    Kosić, T.; Svetel, I.; Cekić, Z.

    2017-11-01

    Despite the increasing number of research on the architectural structures of curvilinear forms and technological and practical improvement of the glass production observed over recent years, there is still a lack of comprehensive codes and standards, recommendations and experience data linked to real-life curved glass structures applications regarding design, manufacture, use, performance and economy. However, more and more complex buildings and structures with the large areas of glass envelope geometrically complex shape are built every year. The aim of the presented research is to collect data on the existing design philosophy on curved glass structure cases. The investigation includes a survey about how architects and engineers deal with different design aspects of curved glass structures with a special focus on the design and construction process, glass types and structural and fixing systems. The current paper gives a brief overview of the survey findings.

  9. Low dimensional modeling of wall turbulence

    Science.gov (United States)

    Aubry, Nadine

    2015-11-01

    In this talk we will review the original low dimensional dynamical model of the wall region of a turbulent boundary layer [Aubry, Holmes, Lumley and Stone, Journal of Fluid Dynamics 192, 1988] and discuss its impact on the field of fluid dynamics. We will also invite a few researchers who would like to make brief comments on the influence Lumley had on their research paths. In collaboration with Philip Holmes, Program in Applied and Computational Mathematics and Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ.

  10. Topological organization of (low-dimensional) chaos

    International Nuclear Information System (INIS)

    Tufillaro, N.B.

    1992-01-01

    Recent progress toward classifying low-dimensional chaos measured from time series data is described. This classification theory assigns a template to the time series once the time series is embedded in three dimensions. The template describes the primary folding and stretching mechanisms of phase space responsible for the chaotic motion. Topological invariants of the unstable periodic orbits in the closure of the strange set are calculated from the (reconstructed) template. These topological invariants must be consistent with ampersand ny model put forth to describe the time series data, and are useful in invalidating (or gaining confidence in) any model intended to describe the dynamical system generating the time series

  11. Structural insights into transcription complexes

    NARCIS (Netherlands)

    Berger, I.; Blanco, A.G.; Boelens, R.; Cavarelli, J.; Coll, M.; Folkers, G.E.; Nie, Y.; Pogenberg, V.; Schultz, P.; Wilmanns, M.; Moras, D.; Poterszman, A.

    2011-01-01

    Control of transcription allows the regulation of cell activity in response to external stimuli and research in the field has greatly benefited from efforts in structural biology. In this review, based on specific examples from the European SPINE2-COMPLEXES initiative, we illustrate the impact of

  12. Complex DNA structures and structures of DNA complexes

    International Nuclear Information System (INIS)

    Chazin, W.J.; Carlstroem, G.; Shiow-Meei Chen; Miick, S.; Gomez-Paloma, L.; Smith, J.; Rydzewski, J.

    1994-01-01

    Complex DNA structures (for example, triplexes, quadruplexes, junctions) and DNA-ligand complexes are more difficult to study by NMR than standard DNA duplexes are because they have high molecular weights, show nonstandard or distorted local conformations, and exhibit large resonance linewidths and severe 1 H spectral overlap. These systems also tend to have limited solubility and may require specialized solution conditions to maintain favorable spectral characteristics, which adds to the spectroscopic difficulties. Furthermore, with more atoms in the system, both assignment and structure calculation become more challenging. In this article, we focus on demonstrating the current status of NMR studies of such systems and the limitations to further progress; we also indicate in what ways isotopic enrichment can be useful

  13. Complex DNA structures and structures of DNA complexes

    Energy Technology Data Exchange (ETDEWEB)

    Chazin, W.J.; Carlstroem, G.; Shiow-Meei Chen; Miick, S.; Gomez-Paloma, L.; Smith, J.; Rydzewski, J. [Scripps Research Institute, La Jolla, CA (United States)

    1994-12-01

    Complex DNA structures (for example, triplexes, quadruplexes, junctions) and DNA-ligand complexes are more difficult to study by NMR than standard DNA duplexes are because they have high molecular weights, show nonstandard or distorted local conformations, and exhibit large resonance linewidths and severe {sup 1}H spectral overlap. These systems also tend to have limited solubility and may require specialized solution conditions to maintain favorable spectral characteristics, which adds to the spectroscopic difficulties. Furthermore, with more atoms in the system, both assignment and structure calculation become more challenging. In this article, we focus on demonstrating the current status of NMR studies of such systems and the limitations to further progress; we also indicate in what ways isotopic enrichment can be useful.

  14. Structural Analysis of Complex Networks

    CERN Document Server

    Dehmer, Matthias

    2011-01-01

    Filling a gap in literature, this self-contained book presents theoretical and application-oriented results that allow for a structural exploration of complex networks. The work focuses not only on classical graph-theoretic methods, but also demonstrates the usefulness of structural graph theory as a tool for solving interdisciplinary problems. Applications to biology, chemistry, linguistics, and data analysis are emphasized. The book is suitable for a broad, interdisciplinary readership of researchers, practitioners, and graduate students in discrete mathematics, statistics, computer science,

  15. Anticipatory synchronization via low-dimensional filters

    International Nuclear Information System (INIS)

    Pyragiene, T.; Pyragas, K.

    2017-01-01

    An anticipatory chaotic synchronization scheme based on a low-order all-pass filter is proposed. The filter is designed as a Padé approximation to the transfer function of an ideal delay line, which is used in a standard Voss scheme. We show that despite its simplicity, the filter works in an anticipatory scheme as well as an ideal delay line. It provides extremely small synchronization error in the whole interval of anticipation time where the anticipatory manifold is stable. The efficacy of our scheme is explained by an analytically solvable model of unidirectionally coupled unstable spirals and confirmed numerically by an example of unidirectionally coupled chaotic Rössler systems. - Highlights: • A new coupling scheme for anticipating chaotic synchronization is proposed. • The scheme consists of a drive system coupled to a low-dimensional filter. • Long-term anticipation is achieved without using time-delay terms. • An analytical treatment estimates the maximum anticipation time. • The method is verified for the Rössler system.

  16. Anticipatory synchronization via low-dimensional filters

    Energy Technology Data Exchange (ETDEWEB)

    Pyragiene, T., E-mail: tatjana.pyragiene@ftmc.lt; Pyragas, K.

    2017-06-15

    An anticipatory chaotic synchronization scheme based on a low-order all-pass filter is proposed. The filter is designed as a Padé approximation to the transfer function of an ideal delay line, which is used in a standard Voss scheme. We show that despite its simplicity, the filter works in an anticipatory scheme as well as an ideal delay line. It provides extremely small synchronization error in the whole interval of anticipation time where the anticipatory manifold is stable. The efficacy of our scheme is explained by an analytically solvable model of unidirectionally coupled unstable spirals and confirmed numerically by an example of unidirectionally coupled chaotic Rössler systems. - Highlights: • A new coupling scheme for anticipating chaotic synchronization is proposed. • The scheme consists of a drive system coupled to a low-dimensional filter. • Long-term anticipation is achieved without using time-delay terms. • An analytical treatment estimates the maximum anticipation time. • The method is verified for the Rössler system.

  17. Fabrication, Characterization, Properties, and Applications of Low-Dimensional BiFeO3 Nanostructures

    Directory of Open Access Journals (Sweden)

    Heng Wu

    2014-01-01

    Full Text Available Low-dimensional BiFeO3 nanostructures (e.g., nanocrystals, nanowires, nanotubes, and nanoislands have received considerable attention due to their novel size-dependent properties and outstanding multiferroic properties at room temperature. In recent years, much progress has been made both in fabrications and (microstructural, electrical, and magnetic in characterizations of BiFeO3 low-dimensional nanostructures. An overview of the state of art in BiFeO3 low-dimensional nanostructures is presented. First, we review the fabrications of high-quality BiFeO3 low-dimensional nanostructures via a variety of techniques, and then the structural characterizations and physical properties of the BiFeO3 low-dimensional nanostructures are summarized. Their potential applications in the next-generation magnetoelectric random access memories and photovoltaic devices are also discussed. Finally, we conclude this review by providing our perspectives to the future researches of BiFeO3 low-dimensional nanostructures and some key problems are also outlined.

  18. Jordan-Wigner fermionization and the theory of low-dimensional quantum spin models

    International Nuclear Information System (INIS)

    Derzhko, O.

    2007-01-01

    The idea of mapping quantum spin lattice model onto fermionic lattice model goes back to Jordan and Wigner (1928) who transformed s = 1/2 operators which commute at different lattice sites into fermionic operators. Later on the Jordan-Wigner transformation was used for mapping one-dimensional s = 1/2 isotropic XY (XX) model onto an exactly solvable tight-binding model of spinless fermions (Lieb, Schultz and Mattis, 1961). Since that times the Jordan-Wigner transformation is known as a powerful tool in the condensed matter theory especially in the theory of low-dimensional quantum spin systems. The aim of these lectures is to review the applications of the Jordan-Wigner fermionization technique for calculating dynamic properties of low-dimensional quantum spin models. The dynamic quantities (such as dynamic structure factors or dynamic susceptibilities) are observable directly or indirectly in various experiments. The frequency and wave-vector dependence of the dynamic quantities yields valuable information about the magnetic structure of materials. Owing to a tremendous recent progress in synthesizing low-dimensional magnetic materials detailed comparisons of theoretical results with direct experimental observation are becoming possible. The lectures are organized as follows. After a brief introduction of the Jordan-Wigner transformation for one-dimensional spin one half systems and some of its extensions for higher dimensions and higher spin values we focus on the dynamic properties of several low-dimensional quantum spin models. We start from a famous s = 1/2 XX chain. As a first step we recall well-known results for dynamics of the z-spin-component fluctuation operator and then turn to dynamics of the dimer and trimer fluctuation operators. The dynamics of the trimer fluctuations involves both the two fermion (one particle and one hole) and the four-fermion (two particles and two holes) excitations. We discuss some properties of the two-fermion and four

  19. Quantum Fluctuations of Low Dimensional Bose-Einstein ...

    African Journals Online (AJOL)

    A system of low dimensional condensed ultracold atomic gases inside a field of a laser-driven optical cavity exhibits dispersive optical bistability. During such a process the system also shows quantum fluctuations. Condensate fluctuations are highly manifested particularly in low dimensional systems. In this paper we have ...

  20. Low-Dimensional Network Formation in Molten Sodium Carbonate.

    Science.gov (United States)

    Wilding, Martin C; Wilson, Mark; Alderman, Oliver L G; Benmore, Chris; Weber, J K R; Parise, John B; Tamalonis, Anthony; Skinner, Lawrie

    2016-04-15

    Molten carbonates are highly inviscid liquids characterized by low melting points and high solubility of rare earth elements and volatile molecules. An understanding of the structure and related properties of these intriguing liquids has been limited to date. We report the results of a study of molten sodium carbonate (Na2CO3) which combines high energy X-ray diffraction, containerless techniques and computer simulation to provide insight into the liquid structure. Total structure factors (F(x)(Q)) are collected on the laser-heated carbonate spheres suspended in flowing gases of varying composition in an aerodynamic levitation furnace. The respective partial structure factor contributions to F(x)(Q) are obtained by performing molecular dynamics simulations treating the carbonate anions as flexible entities. The carbonate liquid structure is found to be heavily temperature-dependent. At low temperatures a low-dimensional carbonate chain network forms, at T = 1100 K for example ~55% of the C atoms form part of a chain. The mean chain lengths decrease as temperature is increased and as the chains become shorter the rotation of the carbonate anions becomes more rapid enhancing the diffusion of Na(+) ions.

  1. Electronic properties and phase transitions in low-dimensional semiconductors

    International Nuclear Information System (INIS)

    Panich, A M

    2008-01-01

    We present the first review of the current state of the literature on electronic properties and phase transitions in TlX and TlMX 2 (M = Ga, In; X = Se, S, Te) compounds. These chalcogenides belong to a family of the low-dimensional semiconductors possessing chain or layered structure. They are of significant interest because of their highly anisotropic properties, semi- and photoconductivity, nonlinear effects in their I-V characteristics (including a region of negative differential resistance), switching and memory effects, second harmonic optical generation, relaxor behavior and potential applications for optoelectronic devices. We review the crystal structure of TlX and TlMX 2 compounds, their transport properties under ambient conditions, experimental and theoretical studies of the electronic structure, transport properties and semiconductor-metal phase transitions under high pressure, and sequences of temperature-induced structural phase transitions with intermediate incommensurate states. The electronic nature of the ferroelectric phase transitions in the above-mentioned compounds, as well as relaxor behavior, nanodomains and possible occurrence of quantum dots in doped and irradiated crystals is discussed. (topical review)

  2. Complex band structure and electronic transmission eigenchannels

    DEFF Research Database (Denmark)

    Jensen, Anders; Strange, Mikkel; Smidstrup, Soren

    2017-01-01

    and complex band structure, in this case individual eigenchannel transmissions and different complex bands. We present calculations of decay constants for the two most conductive states as determined by complex band structure and standard DFT Landauer transport calculations for one semi-conductor and two...

  3. Quantum Fluctuations of Low Dimensional Bose-Einstein ...

    African Journals Online (AJOL)

    Tadesse

    that low dimensional quantum gases exhibit not only highly fascinating .... 2009; Marquardt and Girvin, 2009; Law, 1995; Vitali et al., 2007). ... ideal playground to test correlations between light and mesoscopic objects, to understand the.

  4. Common phase diagram for low-dimensional superconductors

    International Nuclear Information System (INIS)

    Michalak, Rudi

    2003-01-01

    A phenomenological phase diagram which has been derived for high-temperature superconductors from NMR Knight-shift measurements of the pseudogap is compared to the phase diagram that is obtained for organic superconductors and spin-ladder superconductors, both low-dimensional systems. This is contrasted to the phase diagram of some Heavy Fermion superconductors, i.e. superconductors not constrained to a low dimensionality

  5. Thermoelectric properties of low-dimensional clathrates from first principles

    Science.gov (United States)

    Kasinathan, Deepa; Rosner, Helge

    2011-03-01

    Type-I inorganic clathrates are host-guest structures with the guest atoms trapped in the framework of the host structure. From a thermoelectric point of view, they are interesting because they are semiconductors with adjustable bandgaps. Investigations in the past decade have shown that type-I clathrates X8 Ga 16 Ge 30 (X = Ba, Sr, Eu) may have the unusual property of ``phonon glass-electron crystal'' for good thermoelectric materials. Among the known clathrates, Ba 8 Ga 16 Ge 30 has the highest figure of merit (ZT~1). To enable a more widespread usage of thermoelectric technology power generation and heating/cooling applications, ZT of at least 2-3 is required. Two different research approaches have been proposed for developing next generation thermoelectric materials: one investigating new families of advanced bulk materials, and the other studying low-dimensional materials. In our work, we concentrate on understanding the thermoelectric properties of the nanostructured Ba-based clathrates. We use semi-classical Boltzmann transport equations to calculate the various thermoelectric properties as a function of reduced dimensions. We observe that there exists a delicate balance between the electrical conductivity and the electronic part of the thermal conductivity in reduced dimensions. Insights from these results can directly be used to control particle size in nanostructuring experiments.

  6. Phonons in low-dimensional systems

    International Nuclear Information System (INIS)

    Mayer, A P; Bonart, D; Strauch, D

    2004-01-01

    An introduction is given to the dynamical properties of crystalline systems having lattice-translational symmetry in less than three dimensions. These include surfaces of and interfaces between crystals, layered structures (2D lattice periodicity), bars and wires (1D lattice periodicity), as well as crystallites and clusters that have no lattice translational symmetry at all. In addition, superlattices are covered as artificial materials, giving rise to interesting dynamical effects. Crystal surfaces and crystalline bars are considered in some detail. For these systems, changes of the atomic equilibrium positions in comparison to the corresponding bulk crystals are also discussed since they frequently affect the dynamical properties

  7. 3D complex: a structural classification of protein complexes.

    Directory of Open Access Journals (Sweden)

    Emmanuel D Levy

    2006-11-01

    Full Text Available Most of the proteins in a cell assemble into complexes to carry out their function. It is therefore crucial to understand the physicochemical properties as well as the evolution of interactions between proteins. The Protein Data Bank represents an important source of information for such studies, because more than half of the structures are homo- or heteromeric protein complexes. Here we propose the first hierarchical classification of whole protein complexes of known 3-D structure, based on representing their fundamental structural features as a graph. This classification provides the first overview of all the complexes in the Protein Data Bank and allows nonredundant sets to be derived at different levels of detail. This reveals that between one-half and two-thirds of known structures are multimeric, depending on the level of redundancy accepted. We also analyse the structures in terms of the topological arrangement of their subunits and find that they form a small number of arrangements compared with all theoretically possible ones. This is because most complexes contain four subunits or less, and the large majority are homomeric. In addition, there is a strong tendency for symmetry in complexes, even for heteromeric complexes. Finally, through comparison of Biological Units in the Protein Data Bank with the Protein Quaternary Structure database, we identified many possible errors in quaternary structure assignments. Our classification, available as a database and Web server at http://www.3Dcomplex.org, will be a starting point for future work aimed at understanding the structure and evolution of protein complexes.

  8. Unexpected magnetism in low dimensional systems: the role of symmetry

    International Nuclear Information System (INIS)

    Munoz, MC; Chico, L; Lopez-Sancho, MP; Beltran, JI; Gallego, S; Cerda, J

    2006-01-01

    The symmetry underlying the geometric structure of materials determines most of their physical properties. In low dimensional systems the role of symmetry is enhanced and can give rise to new phenomena. Here, we report on unexpected magnetism in carbon nanotubes and O-rich surfaces of ionic oxides, to show how its existence is closely related to the symmetry conditions. First, based on tight-binding models, we demonstrate that chiral carbon nanotubes present spin splitting at the Fermi level in the absence of a magneticfield, whereas achiral tubes preserve spin degeneracy. These remarkably different behaviors of chiral and non-chiral nanotubes are due to the intrinsic symmetry dependence of the spin-orbit interaction. Second, the occurrence of spin-polarization at ZrO 2 , Al 2 O 3 and MgO surfaces is proved by means of abinitio calculations within the density functional theory. Large spin moments develop at O-ended polar terminations, transforming the non-magnetic insulator into a half-metal. The magnetic moments mainly reside in the surface oxygen atoms, and their origin is related to the existence of 2p holes of well-defined spin polarization at the valence band of the ionic oxide. The direct relation between magnetization and local loss of donor charge shows that at the origin of these phenomena is the reduced surface symmetry

  9. Dynamic colloidal assembly pathways via low dimensional models

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Yuguang; Bevan, Michael A., E-mail: mabevan@jhu.edu [Chemical and Biomolecular Engineering, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Thyagarajan, Raghuram; Ford, David M. [Chemical Engineering, University of Massachusetts, Amherst, Massachusetts 01003 (United States)

    2016-05-28

    Here we construct a low-dimensional Smoluchowski model for electric field mediated colloidal crystallization using Brownian dynamic simulations, which were previously matched to experiments. Diffusion mapping is used to infer dimensionality and confirm the use of two order parameters, one for degree of condensation and one for global crystallinity. Free energy and diffusivity landscapes are obtained as the coefficients of a low-dimensional Smoluchowski equation to capture the thermodynamics and kinetics of microstructure evolution. The resulting low-dimensional model quantitatively captures the dynamics of different assembly pathways between fluid, polycrystal, and single crystals states, in agreement with the full N-dimensional data as characterized by first passage time distributions. Numerical solution of the low-dimensional Smoluchowski equation reveals statistical properties of the dynamic evolution of states vs. applied field amplitude and system size. The low-dimensional Smoluchowski equation and associated landscapes calculated here can serve as models for predictive control of electric field mediated assembly of colloidal ensembles into two-dimensional crystalline objects.

  10. Low-dimensional compounds containing cyano groups. XVII. Crystal structure, spectroscopic, thermal and magnetic properties of [Cu(bmen)2][Pt(CN)4] (bmen=N,N'-dimethylethylenediamine)

    International Nuclear Information System (INIS)

    Potocnak, Ivan; Vavra, Martin; Cizmar, Erik; Kajnakova, Marcela; Radvakova, Alena; Steinborn, Dirk; Zvyagin, Sergei A.; Wosnitza, Jochen; Feher, Alexander

    2009-01-01

    The synthesis, structural analysis, spectroscopic studies, susceptibility and specific-heat measurements of {[Cu(bmen) 2 ][Pt(CN) 4 ]} n (bmen=N,N'-dimethylethylenediamine) are presented. X-ray crystal-structure analysis revealed that the [Pt(CN) 4 ] 2- building blocks are combined with [Cu(bmen) 2 ] 2+ units to form a chain-like structure along the a axis. The Cu(II) atoms are hexacoordinated by four nitrogen atoms in the equatorial plane belonging to two molecules of bidentate bmen ligands with average Cu-N distance of 2.043(18) A. The axial positions are occupied by two nitrogen atoms from bridging [Pt(CN) 4 ] 2- anions at a longer axial Cu-N distance of 2.490(4) A. The compound is characterized by the presence of a weak antiferromagnetic exchange coupling J/k B =0.6 K. Despite the one-dimensional (1D) character of the structure, the analysis of the magnetic properties and specific heat at very low temperatures shows that [Cu(bmen) 2 ][Pt(CN) 4 ] behaves as a two-dimensional (2D) square-lattice Heisenberg magnet with weak interlayer coupling. - Graphical abstract: The synthesis, structural analysis, spectroscopic studies, susceptibility and specific-heat measurements of {[Cu(bmen) 2 ][Pt(CN) 4 ]} n (bmen=N,N'-dimethylethylenediamine) are presented. X-ray crystal-structure analysis revealed that the [Pt(CN) 4 ] 2- building blocks are combined with [Cu(bmen) 2 ] 2+ units to form a chain-like structure. The compound is characterized by the presence of a weak antiferromagnetic exchange coupling J/k B =-0.6 K. Despite the one-dimensional character of the structure, the analysis of the magnetic properties and specific heat at very low temperatures shows that [Cu(bmen) 2 ][Pt(CN) 4 ] behaves as a two-dimensional square-lattice Heisenberg magnet with weak interlayer coupling

  11. Structure-based characterization of multiprotein complexes.

    Science.gov (United States)

    Wiederstein, Markus; Gruber, Markus; Frank, Karl; Melo, Francisco; Sippl, Manfred J

    2014-07-08

    Multiprotein complexes govern virtually all cellular processes. Their 3D structures provide important clues to their biological roles, especially through structural correlations among protein molecules and complexes. The detection of such correlations generally requires comprehensive searches in databases of known protein structures by means of appropriate structure-matching techniques. Here, we present a high-speed structure search engine capable of instantly matching large protein oligomers against the complete and up-to-date database of biologically functional assemblies of protein molecules. We use this tool to reveal unseen structural correlations on the level of protein quaternary structure and demonstrate its general usefulness for efficiently exploring complex structural relationships among known protein assemblies. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

  12. Rigidity of invariant complex structures

    International Nuclear Information System (INIS)

    Miatello, I.D.

    1991-03-01

    A Kaehler solvmanifold is a connected Kaehler manifold (M,j, ) which admits a transition solvable group R of automorphisms. The problem considered in this paper is related to the number of isomorphism classes of Kaehler structures (j, ) on M turning it into a Kaehler solvmanifold. 8 refs

  13. The structure of complex Lie groups

    CERN Document Server

    Lee, Dong Hoon

    2001-01-01

    Complex Lie groups have often been used as auxiliaries in the study of real Lie groups in areas such as differential geometry and representation theory. To date, however, no book has fully explored and developed their structural aspects.The Structure of Complex Lie Groups addresses this need. Self-contained, it begins with general concepts introduced via an almost complex structure on a real Lie group. It then moves to the theory of representative functions of Lie groups- used as a primary tool in subsequent chapters-and discusses the extension problem of representations that is essential for studying the structure of complex Lie groups. This is followed by a discourse on complex analytic groups that carry the structure of affine algebraic groups compatible with their analytic group structure. The author then uses the results of his earlier discussions to determine the observability of subgroups of complex Lie groups.The differences between complex algebraic groups and complex Lie groups are sometimes subtle ...

  14. Scientific data interpolation with low dimensional manifold model

    Science.gov (United States)

    Zhu, Wei; Wang, Bao; Barnard, Richard; Hauck, Cory D.; Jenko, Frank; Osher, Stanley

    2018-01-01

    We propose to apply a low dimensional manifold model to scientific data interpolation from regular and irregular samplings with a significant amount of missing information. The low dimensionality of the patch manifold for general scientific data sets has been used as a regularizer in a variational formulation. The problem is solved via alternating minimization with respect to the manifold and the data set, and the Laplace-Beltrami operator in the Euler-Lagrange equation is discretized using the weighted graph Laplacian. Various scientific data sets from different fields of study are used to illustrate the performance of the proposed algorithm on data compression and interpolation from both regular and irregular samplings.

  15. Scientific data interpolation with low dimensional manifold model

    International Nuclear Information System (INIS)

    Zhu, Wei; Wang, Bao; Barnard, Richard C.; Hauck, Cory D.

    2017-01-01

    Here, we propose to apply a low dimensional manifold model to scientific data interpolation from regular and irregular samplings with a significant amount of missing information. The low dimensionality of the patch manifold for general scientific data sets has been used as a regularizer in a variational formulation. The problem is solved via alternating minimization with respect to the manifold and the data set, and the Laplace–Beltrami operator in the Euler–Lagrange equation is discretized using the weighted graph Laplacian. Various scientific data sets from different fields of study are used to illustrate the performance of the proposed algorithm on data compression and interpolation from both regular and irregular samplings.

  16. Low-dimensional analysis, using POD, for two mixing layer-wake interactions

    International Nuclear Information System (INIS)

    Braud, Caroline; Heitz, Dominique; Arroyo, Georges; Perret, Laurent; Delville, Joeel; Bonnet, Jean-Paul

    2004-01-01

    The mixing layer-wake interaction is studied experimentally in the framework of two flow configurations. For the first one, the initial conditions of the mixing layer are modified by using a thick trailing edge, a wake effect is therefore superimposed to the mixing layer from its beginning (blunt trailing edge). In the second flow configuration, a canonical mixing layer is perturbed in its asymptotic region by the wake of a cylinder arranged perpendicular to the plane of the mixing layer. These interactions are analyzed mainly by using two-point velocity correlations and the proper orthogonal decomposition (POD). These two flow configurations differ by the degree of complexity they involve: the former is mainly 2D while the latter is highly 3D. The blunt trailing edge configuration is analyzed by using rakes of hot wire probes. This flow configuration is found to be considerably different when compared to a conventional mixing layer. It appears in particular that the scale of the large structures depends only on the trailing edge thickness and does not grow in its downstream evolution. A criterion, based on POD, is proposed in order to separate wake-mixing layer dominant areas of the downstream evolution of the flow. The complex 3D dynamical behaviour resulting from the interaction between the canonical plane mixing layer and the wake of a cylinder is investigated using data arising from particle image velocimetry measurements. An analysis of the velocity correlations shows different length scales in the regions dominated by wake like structures and shear layer type structures. In order to characterize the particular organization in the plane of symmetry, a POD-Galerkin projection of the Navier-Stokes equations is performed in this plane. This leads to a low-dimensional dynamical system that allows the analysis of the relationship between the dominant frequencies to be performed. A reconstruction of the dominant periodic motion suspected from previous studies is

  17. Structural entanglements in protein complexes

    Science.gov (United States)

    Zhao, Yani; Chwastyk, Mateusz; Cieplak, Marek

    2017-06-01

    We consider multi-chain protein native structures and propose a criterion that determines whether two chains in the system are entangled or not. The criterion is based on the behavior observed by pulling at both termini of each chain simultaneously in the two chains. We have identified about 900 entangled systems in the Protein Data Bank and provided a more detailed analysis for several of them. We argue that entanglement enhances the thermodynamic stability of the system but it may have other functions: burying the hydrophobic residues at the interface and increasing the DNA or RNA binding area. We also study the folding and stretching properties of the knotted dimeric proteins MJ0366, YibK, and bacteriophytochrome. These proteins have been studied theoretically in their monomeric versions so far. The dimers are seen to separate on stretching through the tensile mechanism and the characteristic unraveling force depends on the pulling direction.

  18. Synthesis and structure of cerium nitrosocarbonylcyanmethanid complex

    International Nuclear Information System (INIS)

    Gerasimenko, H.; Scopenko, V.V.; Kapshuk, A.A.

    1998-01-01

    Full text: The complex compound [CeL 4 Dy 2 ]Na*2Ac (where L- nitrosocarbonylcyanmethanid, Dy -- dipyridile, Ac - acetone) were synthesised by interaction of cerium chloride and sodium nitrosocarbonylcyanmethanid from acetone solution. After two hours of mixing the dipyridil solution in acetone was added for complex stabilization. After filtration solution was put to desiccator for crystallisation. The complex was studied using IR- and UV-spectroscopy. The structure of the complex was determined using X-ray structure analysis. It was found that the structure of the complex belongs to orthorhombic Pna2(1) syngony with the unit cell parameters 17.010, 16.280 and 16.340Angstroms, respectively. It was found that cerium in the compound was eight co-ordinated. Four nitroso ligands were co-ordinated by bidentate bridge method and two dipyridiles by bidentate-cycle method

  19. Structural constraints in complex networks

    International Nuclear Information System (INIS)

    Zhou, S; Mondragon, R J

    2007-01-01

    We present a link rewiring mechanism to produce surrogates of a network where both the degree distribution and the rich-club connectivity are preserved. We consider three real networks, the autonomous system (AS)-Internet, protein interaction and scientific collaboration. We show that for a given degree distribution, the rich-club connectivity is sensitive to the degree-degree correlation, and on the other hand the degree-degree correlation is constrained by the rich-club connectivity. In particular, in the case of the Internet, the assortative coefficient is always negative and a minor change in its value can reverse the network's rich-club structure completely; while fixing the degree distribution and the rich-club connectivity restricts the assortative coefficient to such a narrow range, that a reasonable model of the Internet can be produced by considering mainly the degree distribution and the rich-club connectivity. We also comment on the suitability of using the maximal random network as a null model to assess the rich-club connectivity in real networks

  20. Structure of Complex Verb Forms in Meiteilon

    Directory of Open Access Journals (Sweden)

    Lourembam Surjit Singh

    2016-12-01

    Full Text Available This piece of work proposes to descriptively investigate the structures of complex verbs in Meiteilon. The categorization of such verbs is based on the nature of semantic and syntactic functions of a lexeme or verbal lexeme. A lexeme or verbal lexeme in Meiteilon may have multifunctional properties in the nature of occurrence. Such lexical items can be co-occurred together in a phrase as single functional word. Specifically, in the co-occurrences of two lexical items, the first component of lexical items has different semantic and syntactic functions in comparison to semantic and syntactic functions of the second component of lexical items. Such co-occurrences of two lexical items are the forms of complex verb that are covered with the term complex predicate in this work. The investigation in constructing complex predicate is thoroughly presenting in this work. Keywords: Structures, complex verb, conjunct verb, compound verb, complex predicate

  1. Lagrangian structures, integrability and chaos for 3D dynamical equations 45.20.Jj Lagrangian and Hamiltonian mechanics; 02.30.Ik Integrable systems; 05.45.Ac Low-dimensional chaos;

    CERN Document Server

    Bustamante, M D

    2003-01-01

    In this paper, we consider the general setting for constructing action principles for three-dimensional first-order autonomous equations. We present the results for some integrable and non-integrable cases of the Lotka-Volterra equation, and show Lagrangian descriptions which are valid for systems satisfying Shil'nikov criteria on the existence of strange attractors, though chaotic behaviour has not been verified up to now. The Euler-Lagrange equations we get for these systems usually present 'time reparametrization' invariance, though other kinds of invariance may be found according to the kernel of the associated symplectic 2-form. The formulation of a Hamiltonian structure (Poisson brackets and Hamiltonians) for these systems from the Lagrangian viewpoint leads to a method of finding new constants of the motion starting from known ones, which is applied to some systems found in the literature known to possess a constant of the motion, to find the other and thus showing their integrability. In particular, w...

  2. Lagrangian structures, integrability and chaos for 3D dynamical equations[45.20.Jj Lagrangian and Hamiltonian mechanics; 02.30.Ik Integrable systems; 05.45.Ac Low-dimensional chaos;

    Energy Technology Data Exchange (ETDEWEB)

    Bustamante, Miguel D [Departamento de Fisica, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile (Chile); Hojman, Sergio A [Departamento de Fisica, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile (Chile)

    2003-01-10

    In this paper, we consider the general setting for constructing action principles for three-dimensional first-order autonomous equations. We present the results for some integrable and non-integrable cases of the Lotka-Volterra equation, and show Lagrangian descriptions which are valid for systems satisfying Shil'nikov criteria on the existence of strange attractors, though chaotic behaviour has not been verified up to now. The Euler-Lagrange equations we get for these systems usually present 'time reparametrization' invariance, though other kinds of invariance may be found according to the kernel of the associated symplectic 2-form. The formulation of a Hamiltonian structure (Poisson brackets and Hamiltonians) for these systems from the Lagrangian viewpoint leads to a method of finding new constants of the motion starting from known ones, which is applied to some systems found in the literature known to possess a constant of the motion, to find the other and thus showing their integrability. In particular, we show that the so-called ABC system is completely integrable if it possesses one constant of the motion.

  3. Chemistry and structure of technetium complexes

    International Nuclear Information System (INIS)

    Baldas, J.; Boas, J.F.; Bonnyman, J.; Williams, G.A.

    1983-01-01

    The structures of tris(2-aminobenzenethiolato) technetium(VI) and dichlorobis(diethyldithiocarbamato) thionitrosyltechnetium(V) have been determined by single crystal x-ray diffraction analysis. The preparation and chemistry of thiocyanato complexes of technetium have been investigated

  4. Quantum confinement effects in low-dimensional systems

    Indian Academy of Sciences (India)

    2015-06-03

    Jun 3, 2015 ... Quantum confinement effects in low-dimensional systems. Figure 5. (a) Various cuts of the three-dimensional data showing energy vs. momen- tum dispersion relations for Ag film of 17 ML thickness on Ge(111). (b) Photo- emission intensity maps along ¯M– ¯ – ¯K direction. (c) Substrate bands replotted ...

  5. Low-dimensional chaotic attractors in drift wave turbulence

    International Nuclear Information System (INIS)

    Persson, M.; Nordman, H.

    1991-01-01

    Simulation results of toroidal η i -mode turbulence are analyzed using mathematical tools of nonlinear dynamics. Low-dimensional chaotic attractors are found in the strongly nonlinear regime while in the weakly interacting regime the dynamics is high dimensional. In both regimes, the solutions are found to display sensitive dependence on initial conditions, characterized by a positive largest Liapunov exponent. (au)

  6. Shape control synthesis of low-dimensional calcium sulfate

    Indian Academy of Sciences (India)

    Shape control synthesis of low-dimensional calcium sulfate .... C in mixed solvents of 50 mL ethanol and 30 mL water for different reaction times was characterized by .... Duan X, Huang Y, Cui Y, Wang J and Lieber C M 2001 Nature 409 66.

  7. Neutron scattering studies of low dimensional magnetic systems

    DEFF Research Database (Denmark)

    Hansen, Ursula Bengård

    investigated at low temperaturesand in a longitudinal magnetic eld using neutron spectroscopy. Here we observe thehybridisation of the magnon bound states, inherent to the low dimensional nature ofCoCl2 · 2D2O.At higher temperature, signatures which can be attributed to Magnetic Bloch Oscillationsis observed...

  8. Modern structure of marketing communications complex

    Directory of Open Access Journals (Sweden)

    Hrebenyukova Elena

    2015-08-01

    Full Text Available The article presents the results of the desk research, in which the current structure of the marketing communications complex was analyzed. According to the results of the content analysis of scientific and educational literature in marketing it was proved that there is a certain structural asymmetry in today's complex of marketing communication: the rejection of impersonal tools and actualization of those which make possible personalized communication with the consumer.

  9. Stability and electronic properties of low-dimensional nanostructures

    Science.gov (United States)

    Guan, Jie

    As the devices used in daily life become smaller and more concentrated, traditional three-dimensional (3D) bulk materials have reached their limit in size. Low-dimensional nanomaterials have been attracting more attention in research and getting widely applied in many industrial fields because of their atomic-level size, unique advanced properties, and varied nanostructures. In this thesis, I have studied the stability and mechanical and electronic properties of zero-dimensional (0D) structures including carbon fullerenes, nanotori, metallofullerenes and phosphorus fullerenes, one-dimensional (1D) structures including carbon nanotubes and phosphorus nanotubes, as well as two-dimensional (2D) structures including layered transition metal dichalcogenides (TMDs), phosphorene and phosphorus carbide (PC). I first briefly introduce the scientific background and the motivation of all the work in this thesis. Then the computational techniques, mainly density functional theory (DFT), are reviewed in Chapter 2. In Chapter 3, I investigate the stability and electronic structure of endohedral rare-earth metallofullerene La C60 and the trifluoromethylized La C60(CF3)n with n ≤ 5. Odd n is preferred due to the closed-shell electronic configuration or large HOMO-LUMO gap, which is also meaningful for the separation of C 60-based metallofullerenes. Mechanical and electronic properties of layered materials including TMDs and black phosphorus are studied in Chapter 4 and 5. In Chapter 4, a metallic NbSe2/semiconducting WSe2 bilayer is investigated and besides a rigid band shift associated with charge transfer, the presence of NbSe2 does not modify the electronic structure of WSe2. Structural similarity and small lattice mismatch results in the heterojunction being capable of efficiently transferring charge acrossthe interface. In Chapter 5, I investigate the dependence of stability and electronic band structure on the in-layer strain in bulk black phosphorus. In Chapters 6, 7 and

  10. INTRODUCTION: Physics of Low-dimensional Systems: Nobel Symposium 73

    Science.gov (United States)

    Lundqvist, Stig

    1989-01-01

    The physics of low-dimensional systems has developed in a remarkable way over the last decade and has accelerated over the last few years, in particular because of the discovery of the new high temperature superconductors. The new developments started more than fifteen years ago with the discovery of the unexpected quasi-one-dimensional character of the TTF-TCNQ. Since then the field of conducting quasi-one-dimensional organic systems have been rapidly growing. Parallel to the experimental work there has been an important theoretical development of great conceptual importance, such as charge density waves, soliton-like excitations, fractional charges, new symmetry properties etc. A new field of fundamental importance was the discovery of the Quantum Hall Effect in 1980. This field is still expanding with new experimental and theoretical discoveries. In 1986, then, came the totally unexpected discovery of high temperature superconductivity which started an explosive development. The three areas just mentioned formed the main themes of the Symposium. They do not in any way exhaust the progress in low-dimensional physics. We should mention the recent important development with both two-dimensional and one-dimensional and even zero-dimensional structures (quantum dots). The physics of mesoscopic systems is another important area where the low dimensionality is a key feature. Because of the small format of this Symposium we could unfortunately not cover these areas. A Nobel Symposium provides an excellent opportunity to bring together a group of prominent scientists for a stimulating exchange of new ideas and results. The Nobel Symposia are very small meetings by invitation only and the number of key international participants is typically in the range 25-40. These Symposia are arranged through a special Nobel Symposium Committee after proposal from individuals. This Symposium was sponsored by the Nobel Foundation through its Nobel Symposium Fund with grants from The

  11. Stochastic transport through complex comb structures

    International Nuclear Information System (INIS)

    Zaburdaev, V. Yu.; Popov, P. V.; Romanov, A. S.; Chukbar, K. V.

    2008-01-01

    A unified rigorous approach is used to derive fractional differential equations describing subdiffusive transport through comb structures of various geometrical complexity. A general nontrivial effect of the initial particle distribution on the subsequent evolution is exposed. Solutions having qualitative features of practical importance are given for joined structures with widely different fractional exponents

  12. Syntheses, structure and intercalation properties of low-dimensional ...

    Indian Academy of Sciences (India)

    Unknown

    Successful intercalation reactions of compounds 1 and 2 with primary n- alkyl amines have ... and hexavalent metal phenylphosphonates12–17 with ..... Similarly potassium. (3) and ..... ponds to loss of one water molecule, whereas the stage at ...

  13. Electronic Structure of Low-Dimensional Carbon Π-Systems

    DEFF Research Database (Denmark)

    García Lastra, Juan Maria; Boukahil, Idris; Qiao, Ruimin

    2016-01-01

    , and the electron hole interaction. For the latter, we develop a simple model that accurately represents a full Delta-self-consistent field (ΔSCF) calculation. The distortion of the LUMO because of its interaction with the C is hole is investigated. These results illustrate the electronic states of prototypical Π...

  14. Ligand combination strategy for the preparation of novel low-dimensional and open-framework metal cluster materials

    Science.gov (United States)

    Anokhina, Ekaterina V.

    Low-dimensional and open-framework materials containing transition metals have a wide range of applications in redox catalysis, solid-state batteries, and electronic and magnetic devices. This dissertation reports on research carried out with the goal to develop a strategy for the preparation of low-dimensional and open-framework materials using octahedral metal clusters as building blocks. Our approach takes its roots from crystal engineering principles where the desired framework topologies are achieved through building block design. The key idea of this work is to induce directional bonding preferences in the cluster units using a combination of ligands with a large difference in charge density. This investigation led to the preparation and characterization of a new family of niobium oxychloride cluster compounds with original structure types exhibiting 1ow-dimensional or open-framework character. Most of these materials have framework topologies unprecedented in compounds containing octahedral clusters. Comparative analysis of their structural features indicates that the novel cluster connectivity patterns in these systems are the result of complex interplay between the effects of anisotropic ligand arrangement in the cluster unit and optimization of ligand-counterion electrostatic interactions. The important role played by these factors sets niobium oxychloride systems apart from cluster compounds with one ligand type or statistical ligand distribution where the main structure-determining factor is the total number of ligands. These results provide a blueprint for expanding the ligand combination strategy to other transition metal cluster systems and for the future rational design of cluster-based materials.

  15. Low-dimensional chaos in a hydrodynamic system

    International Nuclear Information System (INIS)

    Brandstater, A.; Swift, J.; Swinney, H.L.; Wolf, A.; Farmer, J.D.; Jen, E.; Crutchfield, J.P.

    1983-01-01

    Evidence is presented for low-dimensional strange attractors in Couette-Taylor flow data. Computations of the largest Lyapunov exponent and metric entropy show that the system displays sensitive dependence on initial conditions. Although the phase space is very high dimensional, analysis of experimental data shows that motion is restricted to an attractor of dimension less than 5 for Reynolds numbers up to 30% above the onset of chaos. The Lyapunov exponent, entropy, and dimension all generally increase with Reynolds number

  16. Modelling the structure of complex networks

    DEFF Research Database (Denmark)

    Herlau, Tue

    networks has been independently studied as mathematical objects in their own right. As such, there has been both an increased demand for statistical methods for complex networks as well as a quickly growing mathematical literature on the subject. In this dissertation we explore aspects of modelling complex....... The next chapters will treat some of the various symmetries, representer theorems and probabilistic structures often deployed in the modelling complex networks, the construction of sampling methods and various network models. The introductory chapters will serve to provide context for the included written...

  17. Robustness and structure of complex networks

    Science.gov (United States)

    Shao, Shuai

    This dissertation covers the two major parts of my PhD research on statistical physics and complex networks: i) modeling a new type of attack -- localized attack, and investigating robustness of complex networks under this type of attack; ii) discovering the clustering structure in complex networks and its influence on the robustness of coupled networks. Complex networks appear in every aspect of our daily life and are widely studied in Physics, Mathematics, Biology, and Computer Science. One important property of complex networks is their robustness under attacks, which depends crucially on the nature of attacks and the structure of the networks themselves. Previous studies have focused on two types of attack: random attack and targeted attack, which, however, are insufficient to describe many real-world damages. Here we propose a new type of attack -- localized attack, and study the robustness of complex networks under this type of attack, both analytically and via simulation. On the other hand, we also study the clustering structure in the network, and its influence on the robustness of a complex network system. In the first part, we propose a theoretical framework to study the robustness of complex networks under localized attack based on percolation theory and generating function method. We investigate the percolation properties, including the critical threshold of the phase transition pc and the size of the giant component Pinfinity. We compare localized attack with random attack and find that while random regular (RR) networks are more robust against localized attack, Erdoḧs-Renyi (ER) networks are equally robust under both types of attacks. As for scale-free (SF) networks, their robustness depends crucially on the degree exponent lambda. The simulation results show perfect agreement with theoretical predictions. We also test our model on two real-world networks: a peer-to-peer computer network and an airline network, and find that the real-world networks

  18. Learning Latent Structure in Complex Networks

    DEFF Research Database (Denmark)

    Mørup, Morten; Hansen, Lars Kai

    such as the Modularity, it has recently been shown that latent structure in complex networks is learnable by Bayesian generative link distribution models (Airoldi et al., 2008, Hofman and Wiggins, 2008). In this paper we propose a new generative model that allows representation of latent community structure......Latent structure in complex networks, e.g., in the form of community structure, can help understand network dynamics, identify heterogeneities in network properties, and predict ‘missing’ links. While most community detection algorithms are based on optimizing heuristic clustering objectives...... as in the previous Bayesian approaches and in addition allows learning of node specific link properties similar to that in the modularity objective. We employ a new relaxation method for efficient inference in these generative models that allows us to learn the behavior of very large networks. We compare the link...

  19. NATO Advanced Research Workshop on Physicochemical Properties of Zeolitic Systems and Their Low Dimensionality

    CERN Document Server

    Derouane, Eric; Hölderich, Wolfgang

    1990-01-01

    Low dimensionality is a multifarious concept which applies to very diversified materials. Thus, examples of low-dimensional systems are structures with one or several layers, single lines or patterns of lines, and small clusters isolated or dispersed in solid systems. Such low­ dimensional features can be produced in a wide variety of materials systems with a broad spectrum of scientific and practical interests. These features, in turn, induce specific properties and, particularly, specific transport properties. In the case of zeolites, low dimensionality appears in the network of small-diameter pores of molecular size, extending in one, two or three di­ mensions, that these solids exhibit as a characteristic feature and which explains the term of "molecular sieves" currently used to name these ma­ terials. Indeed, a large number of industrial processes for separation of gases and liquids, and for catalysis are based upon the use of this low­ dimensional feature in zeolites. For instance, zeolites constit...

  20. Structural and Topology Optimization of Complex Civil Engineering Structures

    DEFF Research Database (Denmark)

    Hald, Frederik; Kirkegaard, Poul Henning; Andersen, Lars Vabbersgaard

    2013-01-01

    This paper shows the use of topology optimization for finding an optimized form for civil engineering structures. Today topology optimization and shape optimization have been integrated in several commercial finite element codes. Here, the topology of two complex civil engineering structures...

  1. Wave propagation in complex structures with LEGO

    NARCIS (Netherlands)

    Lancellotti, V.; Hon, de B.P.; Tijhuis, A.G.

    2012-01-01

    We present the extension of the linear embedding via Green's operators (LEGO) scheme to problems that involve elementary sources localized inside complex structures made of different dielectric media with inclusions. We show how this new feature allows solving problems of wave propagation within,

  2. Designing complex systems - a structured activity

    NARCIS (Netherlands)

    van der Veer, Gerrit C.; van Vliet, Johannes C.; Lenting, Bert; Olson, Gary M.; Schuon, Sue

    1995-01-01

    This paper concerns the development of complex systems from the point of view of design as a structure of activities, related both to the clients and the users. Several modeling approaches will be adopted for different aspects of design, and several views on design will be integrated. The proposed

  3. Alpha complexes in protein structure prediction

    DEFF Research Database (Denmark)

    Winter, Pawel; Fonseca, Rasmus

    2015-01-01

    Reducing the computational effort and increasing the accuracy of potential energy functions is of utmost importance in modeling biological systems, for instance in protein structure prediction, docking or design. Evaluating interactions between nonbonded atoms is the bottleneck of such computations......-complexes from scratch for every configuration encountered during the search for the native structure would make this approach hopelessly slow. However, it is argued that kinetic a-complexes can be used to reduce the computational effort of determining the potential energy when "moving" from one configuration...... to a neighboring one. As a consequence, relatively expensive (initial) construction of an a-complex is expected to be compensated by subsequent fast kinetic updates during the search process. Computational results presented in this paper are limited. However, they suggest that the applicability of a...

  4. Are low-dimensional dynamics typical in magnetically confined plasmas?

    International Nuclear Information System (INIS)

    Ball, R.; Dewar, R.L.

    2000-01-01

    Full text: Since 1988 there have been many serious attempts to construct low-dimensional dynamical systems that model L-H transitions and associated oscillatory phenomena in magnetically confined plasmas. Such models usually consist of coupled ordinary differential equations in a few dynamical state variables and several parameters that represent physical properties or external controls. The advantages of a unified, low-dimensional approach to modelling plasma behaviour are multifold. Most importantly, the qualitative analysis of nonlinear ODE and algebraic systems is supported by a substantial body of theory. The toolkits of singularity and stability theory are well-developed and accessible, and contain the right tools for the job of charting the state and parameter space. One of the driving forces behind the development of low-dimensional dynamical models is the predictive potential of a parameter map. For example, a model that talks of the shape and extent of hysteresis in the L-H transition would help engineers who are interested in controlling access to H-mode. We can express this problem another way: given the enormous number of variables and parameters that could be varied around a hysteretic regime, it would be cheaper to know in advance which ones actually do influence the quality and quantity of the hysteresis. The quest for a low-dimensional state space that contains the qualitative dynamics of L-H transitions also introduces other problems. We need to identify the essential (few) dynamical variables and the essential (few) independent parameter groups, clarify the mechanisms for the feedback that is modelled by nonlinear terms, and identify symmetries in the physics. Before jumping the gun on these questions the fundamental issue should be addressed of whether a confined plasma, having many important length and time scales, steep gradients, strong anisotropy, and an uncountable multiplicity of states, can indeed exhibit low-dimensional dynamics. In this

  5. Post-structuralism, Complexity and Poetics.

    OpenAIRE

    Dillon, Michael

    2000-01-01

    Post-structuralism and complexity are plural and diverse modes of thought that share a common subscription to the �anteriority of radical relationality�. They nonetheless subscribe to a different ethic of life because they address the anteriority of radical relationality in different ways. Complexity remains strategic in its bid to become a power-knowledge of the laws of becoming. It derives that strategic ethic from its scientific interest in the implicate order of non-linearity that is ...

  6. Low-dimensional filiform Lie algebras over finite fields

    OpenAIRE

    Falcón Ganfornina, Óscar Jesús; Núñez Valdés, Juan; Pacheco Martínez, Ana María; Villar Liñán, María Trinidad; Vasek, Vladimir (Coordinador); Shmaliy, Yuriy S. (Coordinador); Trcek, Denis (Coordinador); Kobayashi, Nobuhiko P. (Coordinador); Choras, Ryszard S. (Coordinador); Klos, Zbigniew (Coordinador)

    2011-01-01

    In this paper we use some objects of Graph Theory to classify low-dimensional filiform Lie algebras over finite fields. The idea lies in the representation of each Lie algebra by a certain type of graphs. Then, some properties on Graph Theory make easier to classify the algebras. As results, which can be applied in several branches of Physics or Engineering, for instance, we find out that there exist, up to isomorphism, six 6-dimensional filiform Lie algebras over Z/pZ, for p = 2, 3, 5. Pl...

  7. Magnetometry of low-dimensional electron and hole systems

    Energy Technology Data Exchange (ETDEWEB)

    Usher, A [School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL (United Kingdom); Elliott, M [School of Physics and Astronomy, Cardiff University, Queens Buildings, Cardiff CF24 3AA (United Kingdom)], E-mail: a.usher@exeter.ac.uk, E-mail: elliottm@cf.ac.uk

    2009-03-11

    The high-magnetic-field, low-temperature magnetic properties of low-dimensional electron and hole systems reveal a wealth of fundamental information. Quantum oscillations of the thermodynamic equilibrium magnetization yield the total density of states, a central quantity in understanding the quantum Hall effect in 2D systems. The magnetization arising from non-equilibrium circulating currents reveals details, not accessible with traditional measurements, of the vanishingly small longitudinal resistance in the quantum Hall regime. We review how the technique of magnetometry has been applied to these systems, the most important discoveries that have been made, and their theoretical significance. (topical review)

  8. Synchrotron Studies of Narrow Band and Low-Dimensional Materials. Final Report for July 1, 1990 --- December 31, 2002

    International Nuclear Information System (INIS)

    Allen, J. W.

    2003-01-01

    This report summarizes a 12-year program of various kinds of synchrotron spectroscopies directed at the electronic structures of narrow band and low-dimensional materials that display correlated electron behaviors such as metal-insulator transitions, mixed valence, superconductivity, Kondo moment quenching, heavy Fermions, and non-Fermi liquid properties

  9. Automated analysis and design of complex structures

    International Nuclear Information System (INIS)

    Wilson, E.L.

    1977-01-01

    The present application of optimum design appears to be restricted to components of the structure rather than to the total structural system. Since design normally involved many analysis of the system any improvement in the efficiency of the basic methods of analysis will allow more complicated systems to be designed by optimum methods. The evaluation of the risk and reliability of a structural system can be extremely important. Reliability studies have been made of many non-structural systems for which the individual components have been extensively tested and the service environment is known. For such systems the reliability studies are valid. For most structural systems, however, the properties of the components can only be estimated and statistical data associated with the potential loads is often minimum. Also, a potentially critical loading condition may be completely neglected in the study. For these reasons and the previous problems associated with the reliability of both linear and nonlinear analysis computer programs it appears to be premature to place a significant value on such studies for complex structures. With these comments as background the purpose of this paper is to discuss the following: the relationship of analysis to design; new methods of analysis; new of improved finite elements; effect of minicomputer on structural analysis methods; the use of system of microprocessors for nonlinear structural analysis; the role of interacting graphics systems in future analysis and design. This discussion will focus on the impact of new, inexpensive computer hardware on design and analysis methods

  10. Structure of valinomycin and its complexes

    Czech Academy of Sciences Publication Activity Database

    Hašek, Jindřich; Makrlík, E.; Dušek, Michal; Císařová, I.; Dohnálek, Jan; Dušková, Jarmila; Skálová, Tereza

    2009-01-01

    Roč. 16, 2a (2009), s. 30-31 ISSN 1211-5894. [Struktura - Colloquium of Czech and Slovak Crystallographic Association. Hluboká nad Vltavou, 22.06.2009-25.06.2009] R&D Projects: GA ČR GA305/07/1073; GA AV ČR IAA500500701 Institutional research plan: CEZ:AV0Z40500505; CEZ:AV0Z10100521 Keywords : valinomycin * complex * structure 8 hydration Subject RIV: CD - Macromolecular Chemistry

  11. A low dimensional dynamical system for the wall layer

    Science.gov (United States)

    Aubry, N.; Keefe, L. R.

    1987-01-01

    Low dimensional dynamical systems which model a fully developed turbulent wall layer were derived.The model is based on the optimally fast convergent proper orthogonal decomposition, or Karhunen-Loeve expansion. This decomposition provides a set of eigenfunctions which are derived from the autocorrelation tensor at zero time lag. Via Galerkin projection, low dimensional sets of ordinary differential equations in time, for the coefficients of the expansion, were derived from the Navier-Stokes equations. The energy loss to the unresolved modes was modeled by an eddy viscosity representation, analogous to Heisenberg's spectral model. A set of eigenfunctions and eigenvalues were obtained from direct numerical simulation of a plane channel at a Reynolds number of 6600, based on the mean centerline velocity and the channel width flow and compared with previous work done by Herzog. Using the new eigenvalues and eigenfunctions, a new ten dimensional set of ordinary differential equations were derived using five non-zero cross-stream Fourier modes with a periodic length of 377 wall units. The dynamical system was integrated for a range of the eddy viscosity prameter alpha. This work is encouraging.

  12. Low dimensional field theories and condensed matter physics

    International Nuclear Information System (INIS)

    Nagaoka, Yosuke

    1992-01-01

    This issue is devoted to the Proceedings of the Fourth Yukawa International Seminar (YKIS '91) on Low Dimensional Field Theories and Condensed Matter Physics, which was held on July 28 to August 3 in Kyoto. In recent years there have been great experimental discoveries in the field of condensed matter physics: the quantum Hall effect and the high temperature superconductivity. Theoretical effort to clarify mechanisms of these phenomena revealed that they are deeply related to the basic problem of many-body systems with strong correlation. On the other hand, there have been important developments in field theory in low dimensions: the conformal field theory, the Chern-Simons gauge theory, etc. It was found that these theories work as a powerful method of approach to the problems in condensed matter physics. YKIS '91 was devoted to the study of common problems in low dimensional field theories and condensed matter physics. The 17 of the presented papers are collected in this issue. (J.P.N.)

  13. Complex band structures of transition metal dichalcogenide monolayers with spin–orbit coupling effects

    International Nuclear Information System (INIS)

    Szczęśniak, Dominik; Ennaoui, Ahmed; Ahzi, Saïd

    2016-01-01

    Recently, the transition metal dichalcogenides have attracted renewed attention due to the potential use of their low-dimensional forms in both nano- and opto-electronics. In such applications, the electronic and transport properties of monolayer transition metal dichalcogenides play a pivotal role. The present paper provides a new insight into these essential properties by studying the complex band structures of popular transition metal dichalcogenide monolayers (MX 2 , where M   =  Mo, W; X   =  S, Se, Te) while including spin–orbit coupling effects. The conducted symmetry-based tight-binding calculations show that the analytical continuation from the real band structures to the complex momentum space leads to nonlinear generalized eigenvalue problems. Herein an efficient method for solving such a class of nonlinear problems is presented and yields a complete set of physically relevant eigenvalues. Solutions obtained by this method are characterized and classified into propagating and evanescent states, where the latter states manifest not only monotonic but also oscillatory decay character. It is observed that some of the oscillatory evanescent states create characteristic complex loops at the direct band gap of MX 2 monolayers, where electrons can directly tunnel between the band gap edges. To describe these tunneling currents, decay behavior of electronic states in the forbidden energy region is elucidated and their importance within the ballistic transport regime is briefly discussed. (paper)

  14. Complex band structures of transition metal dichalcogenide monolayers with spin-orbit coupling effects

    Science.gov (United States)

    Szczęśniak, Dominik; Ennaoui, Ahmed; Ahzi, Saïd

    2016-09-01

    Recently, the transition metal dichalcogenides have attracted renewed attention due to the potential use of their low-dimensional forms in both nano- and opto-electronics. In such applications, the electronic and transport properties of monolayer transition metal dichalcogenides play a pivotal role. The present paper provides a new insight into these essential properties by studying the complex band structures of popular transition metal dichalcogenide monolayers (MX 2, where M  =  Mo, W; X  =  S, Se, Te) while including spin-orbit coupling effects. The conducted symmetry-based tight-binding calculations show that the analytical continuation from the real band structures to the complex momentum space leads to nonlinear generalized eigenvalue problems. Herein an efficient method for solving such a class of nonlinear problems is presented and yields a complete set of physically relevant eigenvalues. Solutions obtained by this method are characterized and classified into propagating and evanescent states, where the latter states manifest not only monotonic but also oscillatory decay character. It is observed that some of the oscillatory evanescent states create characteristic complex loops at the direct band gap of MX 2 monolayers, where electrons can directly tunnel between the band gap edges. To describe these tunneling currents, decay behavior of electronic states in the forbidden energy region is elucidated and their importance within the ballistic transport regime is briefly discussed.

  15. Structured analysis and modeling of complex systems

    Science.gov (United States)

    Strome, David R.; Dalrymple, Mathieu A.

    1992-01-01

    The Aircrew Evaluation Sustained Operations Performance (AESOP) facility at Brooks AFB, Texas, combines the realism of an operational environment with the control of a research laboratory. In recent studies we collected extensive data from the Airborne Warning and Control Systems (AWACS) Weapons Directors subjected to high and low workload Defensive Counter Air Scenarios. A critical and complex task in this environment involves committing a friendly fighter against a hostile fighter. Structured Analysis and Design techniques and computer modeling systems were applied to this task as tools for analyzing subject performance and workload. This technology is being transferred to the Man-Systems Division of NASA Johnson Space Center for application to complex mission related tasks, such as manipulating the Shuttle grappler arm.

  16. Low dimensional neutron moderators for enhanced source brightness

    DEFF Research Database (Denmark)

    Mezei, Ferenc; Zanini, Luca; Takibayev, Alan

    2014-01-01

    In a recent numerical optimization study we have found that liquid para-hydrogen coupled cold neutron moderators deliver 3–5 times higher cold neutron brightness at a spallation neutron source if they take the form of a flat, quasi 2-dimensional disc, in contrast to the conventional more voluminous...... for cold neutrons. This model leads to the conclusions that the optimal shape for high brightness para-hydrogen neutron moderators is the quasi 1-dimensional tube and these low dimensional moderators can also deliver much enhanced cold neutron brightness in fission reactor neutron sources, compared...... to the much more voluminous liquid D2 or H2 moderators currently used. Neutronic simulation calculations confirm both of these theoretical conclusions....

  17. Low-dimensional geometry from euclidean surfaces to hyperbolic knots

    CERN Document Server

    Bonahon, Francis

    2009-01-01

    The study of 3-dimensional spaces brings together elements from several areas of mathematics. The most notable are topology and geometry, but elements of number theory and analysis also make appearances. In the past 30 years, there have been striking developments in the mathematics of 3-dimensional manifolds. This book aims to introduce undergraduate students to some of these important developments. Low-Dimensional Geometry starts at a relatively elementary level, and its early chapters can be used as a brief introduction to hyperbolic geometry. However, the ultimate goal is to describe the very recently completed geometrization program for 3-dimensional manifolds. The journey to reach this goal emphasizes examples and concrete constructions as an introduction to more general statements. This includes the tessellations associated to the process of gluing together the sides of a polygon. Bending some of these tessellations provides a natural introduction to 3-dimensional hyperbolic geometry and to the theory o...

  18. Time Series Analysis of the Bacillus subtilis Sporulation Network Reveals Low Dimensional Chaotic Dynamics.

    Science.gov (United States)

    Lecca, Paola; Mura, Ivan; Re, Angela; Barker, Gary C; Ihekwaba, Adaoha E C

    2016-01-01

    Chaotic behavior refers to a behavior which, albeit irregular, is generated by an underlying deterministic process. Therefore, a chaotic behavior is potentially controllable. This possibility becomes practically amenable especially when chaos is shown to be low-dimensional, i.e., to be attributable to a small fraction of the total systems components. In this case, indeed, including the major drivers of chaos in a system into the modeling approach allows us to improve predictability of the systems dynamics. Here, we analyzed the numerical simulations of an accurate ordinary differential equation model of the gene network regulating sporulation initiation in Bacillus subtilis to explore whether the non-linearity underlying time series data is due to low-dimensional chaos. Low-dimensional chaos is expectedly common in systems with few degrees of freedom, but rare in systems with many degrees of freedom such as the B. subtilis sporulation network. The estimation of a number of indices, which reflect the chaotic nature of a system, indicates that the dynamics of this network is affected by deterministic chaos. The neat separation between the indices obtained from the time series simulated from the model and those obtained from time series generated by Gaussian white and colored noise confirmed that the B. subtilis sporulation network dynamics is affected by low dimensional chaos rather than by noise. Furthermore, our analysis identifies the principal driver of the networks chaotic dynamics to be sporulation initiation phosphotransferase B (Spo0B). We then analyzed the parameters and the phase space of the system to characterize the instability points of the network dynamics, and, in turn, to identify the ranges of values of Spo0B and of the other drivers of the chaotic dynamics, for which the whole system is highly sensitive to minimal perturbation. In summary, we described an unappreciated source of complexity in the B. subtilis sporulation network by gathering

  19. Molybdenum peroxo complex. Structure and thermal behavior

    Energy Technology Data Exchange (ETDEWEB)

    Segawa, Koichi; Ooga, Katsumi; Kurusu, Yasuhiko

    1984-10-01

    The molybdenum peroxide (Mo-y) prepared by oxidation of molybdenum metal with hydrogen peroxide has been studied to determine its structure and thermal behavior. Temperature programmed decomposition has been used to study the thermal stability of Mo-y. Two distinct peaks, I and II, of decomposition processes are discernible in Mo-y. Peak I corresponds to the elimination of water of crystallization and peak II to the decomposition of a peroxide ion of Mo-y. IR and UV examinations support the results of the thermal analysis. The IR band at 931 cm/sup -1/ and the UV band at 381 nm show the same thermal behavior. Both bands are attributable to the peroxide ion of Mo-y. Spectroscopic studies show that Mo-y has the tetrahedral coordination derived from the single molybdenum complex, which has double bond oxygens attached to Mo atom and has a symmetric type of peroxide ion with one water of crystallization.

  20. Structure and spectroscopy of uranyl salicylaldiminate complexes

    Energy Technology Data Exchange (ETDEWEB)

    Tamasi, A.L.; Barnes, C.L.; Walensky, J.R. [Missouri Univ., Columbia, MO (United States). Dept. of Chemistry

    2013-07-01

    The synthesis of uranyl complexes coordinated to tridentate, monoanionic salicylaldiminate (Schiff base) ligands was achieved by the reaction of UO{sub 2}Cl{sub 2}(THF){sub 3}, 1, with one equivalent of the corresponding sodium salicylaldiminate salts affording [(C{sub 9}H{sub 6}N)N=C(H)C{sub 6}H{sub 2}'Bu{sub 2}O]UO{sub 2}Cl(THF), 2, [(NC{sub 5}H{sub 4})N=C(H)C{sub 6}H{sub 2}'Bu{sub 2}O]UO{sub 2}Cl(THF), 3, and [(C{sub 6}H{sub 4}SCH{sub 3})N=C(H)C{sub 6}H{sub 2}'Bu{sub 2}O]UO{sub 2}Cl(THF), 4. These are uncommon examples of uranyl complexes with a monoanionic ancillary ligand to stabilize the coordination sphere and one chloride ligand. Compounds 2-4 have been characterized by {sup 1}H and {sup 13}C NMR spectroscopy as well as IR and UVVis spectroscopy and their structures determined by X-ray crystallography. (orig.)

  1. Transcription initiation complex structures elucidate DNA opening.

    Science.gov (United States)

    Plaschka, C; Hantsche, M; Dienemann, C; Burzinski, C; Plitzko, J; Cramer, P

    2016-05-19

    Transcription of eukaryotic protein-coding genes begins with assembly of the RNA polymerase (Pol) II initiation complex and promoter DNA opening. Here we report cryo-electron microscopy (cryo-EM) structures of yeast initiation complexes containing closed and open DNA at resolutions of 8.8 Å and 3.6 Å, respectively. DNA is positioned and retained over the Pol II cleft by a network of interactions between the TATA-box-binding protein TBP and transcription factors TFIIA, TFIIB, TFIIE, and TFIIF. DNA opening occurs around the tip of the Pol II clamp and the TFIIE 'extended winged helix' domain, and can occur in the absence of TFIIH. Loading of the DNA template strand into the active centre may be facilitated by movements of obstructing protein elements triggered by allosteric binding of the TFIIE 'E-ribbon' domain. The results suggest a unified model for transcription initiation with a key event, the trapping of open promoter DNA by extended protein-protein and protein-DNA contacts.

  2. Low-dimensional morphospace of topological motifs in human fMRI brain networks

    Directory of Open Access Journals (Sweden)

    Sarah E. Morgan

    2018-06-01

    Full Text Available We present a low-dimensional morphospace of fMRI brain networks, where axes are defined in a data-driven manner based on the network motifs. The morphospace allows us to identify the key variations in healthy fMRI networks in terms of their underlying motifs, and we observe that two principal components (PCs can account for 97% of the motif variability. The first PC of the motif distribution is correlated with efficiency and inversely correlated with transitivity. Hence this axis approximately conforms to the well-known economical small-world trade-off between integration and segregation in brain networks. Finally, we show that the economical clustering generative model proposed by Vértes et al. (2012 can approximately reproduce the motif morphospace of the real fMRI brain networks, in contrast to other generative models. Overall, the motif morphospace provides a powerful way to visualize the relationships between network properties and to investigate generative or constraining factors in the formation of complex human brain functional networks. Motifs have been described as the building blocks of complex networks. Meanwhile, a morphospace allows networks to be placed in a common space and can reveal the relationships between different network properties and elucidate the driving forces behind network topology. We combine the concepts of motifs and morphospaces to create the first motif morphospace of fMRI brain networks. Crucially, the morphospace axes are defined by the motifs, in a data-driven manner. We observe strong correlations between the networks’ positions in morphospace and their global topological properties, suggesting that motif morphospaces are a powerful way to capture the topology of networks in a low-dimensional space and to compare generative models of brain networks. Motif morphospaces could also be used to study other complex networks’ topologies.

  3. The Model of Complex Structure of Quark

    Science.gov (United States)

    Liu, Rongwu

    2017-09-01

    In Quantum Chromodynamics, quark is known as a kind of point-like fundamental particle which carries mass, charge, color, and flavor, strong interaction takes place between quarks by means of exchanging intermediate particles-gluons. An important consequence of this theory is that, strong interaction is a kind of short-range force, and it has the features of ``asymptotic freedom'' and ``quark confinement''. In order to reveal the nature of strong interaction, the ``bag'' model of vacuum and the ``string'' model of string theory were proposed in the context of quantum mechanics, but neither of them can provide a clear interaction mechanism. This article formulates a new mechanism by proposing a model of complex structure of quark, it can be outlined as follows: (1) Quark (as well as electron, etc) is a kind of complex structure, it is composed of fundamental particle (fundamental matter mass and electricity) and fundamental volume field (fundamental matter flavor and color) which exists in the form of limited volume; fundamental particle lies in the center of fundamental volume field, forms the ``nucleus'' of quark. (2) As static electric force, the color field force between quarks has classical form, it is proportional to the square of the color quantity carried by each color field, and inversely proportional to the area of cross section of overlapping color fields which is along force direction, it has the properties of overlap, saturation, non-central, and constant. (3) Any volume field undergoes deformation when interacting with other volume field, the deformation force follows Hooke's law. (4) The phenomena of ``asymptotic freedom'' and ``quark confinement'' are the result of color field force and deformation force.

  4. Low-dimensional carbon and MXene-based electrochemical capacitor electrodes.

    Science.gov (United States)

    Yoon, Yeoheung; Lee, Keunsik; Lee, Hyoyoung

    2016-04-29

    Due to their unique structure and outstanding intrinsic physical properties such as extraordinarily high electrical conductivity, large surface area, and various chemical functionalities, low-dimension-based materials exhibit great potential for application in electrochemical capacitors (ECs). The electrical properties of electrochemical capacitors are determined by the electrode materials. Because energy charge storage is a surface process, the surface properties of the electrode materials greatly influence the electrochemical performance of the cell. Recently, graphene, a single layer of sp(2)-bonded carbon atoms arrayed into two-dimensional carbon nanomaterial, has attracted wide interest as an electrode material for electrochemical capacitor applications due to its unique properties, including a high electrical conductivity and large surface area. Several low-dimensional materials with large surface areas and high conductivity such as onion-like carbons (OLCs), carbide-derived carbons (CDCs), carbon nanotubes (CNTs), graphene, metal hydroxide, transition metal dichalcogenides (TMDs), and most recently MXene, have been developed for electrochemical capacitors. Therefore, it is useful to understand the current issues of low-dimensional materials and their device applications.

  5. Synthesis, Properties, and Applications of Low-Dimensional Carbon-Related Nano materials

    International Nuclear Information System (INIS)

    Mostofizadeh, A.; Li, Y.; Song, B.; Huang, Y.; Mostofizadeh, A.

    2011-01-01

    In recent years, many theoretical and experimental studies have been carried out to develop one of the most interesting aspects of the science and nano technology which is called carbon-related nano materials. The goal of this paper is to provide a review of some of the most exciting and important developments in the synthesis, properties, and applications of low-dimensional carbon nano materials. Carbon nano materials are formed in various structural features using several different processing methods. The synthesis techniques used to produce specific kinds of low-dimensional carbon nano materials such as zero-dimensional carbon nano materials (including fullerene, carbon-encapsulated metal nanoparticles, nano diamond, and onion-like carbons), one-dimensional carbon nano materials (including carbon nano fibers and carbon nano tubes), and two-dimensional carbon nano materials (including graphene and carbon nano walls) are discussed in this paper. Subsequently, the paper deals with an overview of the properties of the mainly important products as well as some important applications and the future outlooks of these advanced nano materials.

  6. Recent Advances on In Situ SEM Mechanical and Electrical Characterization of Low-Dimensional Nanomaterials

    Directory of Open Access Journals (Sweden)

    Chenchen Jiang

    2017-01-01

    Full Text Available In the past decades, in situ scanning electron microscopy (SEM has become a powerful technique for the experimental study of low-dimensional (1D/2D nanomaterials, since it can provide unprecedented details for individual nanostructures upon mechanical and electrical stimulus and thus uncover the fundamental deformation and failure mechanisms for their device applications. In this overview, we summarized recent developments on in situ SEM-based mechanical and electrical characterization techniques including tensile, compression, bending, and electrical property probing on individual nanostructures, as well as the state-of-the-art electromechanical coupling analysis. In addition, the advantages and disadvantages of in situ SEM tests were also discussed with some possible solutions to address the challenges. Furthermore, critical challenges were also discussed for the development and design of robust in situ SEM characterization platform with higher resolution and wider range of samples. These experimental efforts have offered in-depth understanding on the mechanical and electrical properties of low-dimensional nanomaterial components and given guidelines for their further structural and functional applications.

  7. Synthesis, Properties, and Applications of Low-Dimensional Carbon-Related Nanomaterials

    Directory of Open Access Journals (Sweden)

    Ali Mostofizadeh

    2011-01-01

    Full Text Available In recent years, many theoretical and experimental studies have been carried out to develop one of the most interesting aspects of the science and nanotechnology which is called carbon-related nanomaterials. The goal of this paper is to provide a review of some of the most exciting and important developments in the synthesis, properties, and applications of low-dimensional carbon nanomaterials. Carbon nanomaterials are formed in various structural features using several different processing methods. The synthesis techniques used to produce specific kinds of low-dimensional carbon nanomaterials such as zero-dimensional carbon nanomaterials (including fullerene, carbon-encapsulated metal nanoparticles, nanodiamond, and onion-like carbons, one-dimensional carbon nanomaterials (including carbon nanofibers and carbon nanotubes, and two-dimensional carbon nanomaterials (including graphene and carbon nanowalls are discussed in this paper. Subsequently, the paper deals with an overview of the properties of the mainly important products as well as some important applications and the future outlooks of these advanced nanomaterials.

  8. Low-dimensional carbon and MXene-based electrochemical capacitor electrodes

    International Nuclear Information System (INIS)

    Yoon, Yeoheung; Lee, Hyoyoung; Lee, Keunsik

    2016-01-01

    Due to their unique structure and outstanding intrinsic physical properties such as extraordinarily high electrical conductivity, large surface area, and various chemical functionalities, low-dimension-based materials exhibit great potential for application in electrochemical capacitors (ECs). The electrical properties of electrochemical capacitors are determined by the electrode materials. Because energy charge storage is a surface process, the surface properties of the electrode materials greatly influence the electrochemical performance of the cell. Recently, graphene, a single layer of sp 2 -bonded carbon atoms arrayed into two-dimensional carbon nanomaterial, has attracted wide interest as an electrode material for electrochemical capacitor applications due to its unique properties, including a high electrical conductivity and large surface area. Several low-dimensional materials with large surface areas and high conductivity such as onion-like carbons (OLCs), carbide-derived carbons (CDCs), carbon nanotubes (CNTs), graphene, metal hydroxide, transition metal dichalcogenides (TMDs), and most recently MXene, have been developed for electrochemical capacitors. Therefore, it is useful to understand the current issues of low-dimensional materials and their device applications. (topical review)

  9. Recent Advances on In Situ SEM Mechanical and Electrical Characterization of Low-Dimensional Nanomaterials.

    Science.gov (United States)

    Jiang, Chenchen; Lu, Haojian; Zhang, Hongti; Shen, Yajing; Lu, Yang

    2017-01-01

    In the past decades, in situ scanning electron microscopy (SEM) has become a powerful technique for the experimental study of low-dimensional (1D/2D) nanomaterials, since it can provide unprecedented details for individual nanostructures upon mechanical and electrical stimulus and thus uncover the fundamental deformation and failure mechanisms for their device applications. In this overview, we summarized recent developments on in situ SEM-based mechanical and electrical characterization techniques including tensile, compression, bending, and electrical property probing on individual nanostructures, as well as the state-of-the-art electromechanical coupling analysis. In addition, the advantages and disadvantages of in situ SEM tests were also discussed with some possible solutions to address the challenges. Furthermore, critical challenges were also discussed for the development and design of robust in situ SEM characterization platform with higher resolution and wider range of samples. These experimental efforts have offered in-depth understanding on the mechanical and electrical properties of low-dimensional nanomaterial components and given guidelines for their further structural and functional applications.

  10. Low Dimensional Representation of Fisher Vectors for Microscopy Image Classification.

    Science.gov (United States)

    Song, Yang; Li, Qing; Huang, Heng; Feng, Dagan; Chen, Mei; Cai, Weidong

    2017-08-01

    Microscopy image classification is important in various biomedical applications, such as cancer subtype identification, and protein localization for high content screening. To achieve automated and effective microscopy image classification, the representative and discriminative capability of image feature descriptors is essential. To this end, in this paper, we propose a new feature representation algorithm to facilitate automated microscopy image classification. In particular, we incorporate Fisher vector (FV) encoding with multiple types of local features that are handcrafted or learned, and we design a separation-guided dimension reduction method to reduce the descriptor dimension while increasing its discriminative capability. Our method is evaluated on four publicly available microscopy image data sets of different imaging types and applications, including the UCSB breast cancer data set, MICCAI 2015 CBTC challenge data set, and IICBU malignant lymphoma, and RNAi data sets. Our experimental results demonstrate the advantage of the proposed low-dimensional FV representation, showing consistent performance improvement over the existing state of the art and the commonly used dimension reduction techniques.

  11. Low-Dimensional Feature Representation for Instrument Identification

    Science.gov (United States)

    Ihara, Mizuki; Maeda, Shin-Ichi; Ikeda, Kazushi; Ishii, Shin

    For monophonic music instrument identification, various feature extraction and selection methods have been proposed. One of the issues toward instrument identification is that the same spectrum is not always observed even in the same instrument due to the difference of the recording condition. Therefore, it is important to find non-redundant instrument-specific features that maintain information essential for high-quality instrument identification to apply them to various instrumental music analyses. For such a dimensionality reduction method, the authors propose the utilization of linear projection methods: local Fisher discriminant analysis (LFDA) and LFDA combined with principal component analysis (PCA). After experimentally clarifying that raw power spectra are actually good for instrument classification, the authors reduced the feature dimensionality by LFDA or by PCA followed by LFDA (PCA-LFDA). The reduced features achieved reasonably high identification performance that was comparable or higher than those by the power spectra and those achieved by other existing studies. These results demonstrated that our LFDA and PCA-LFDA can successfully extract low-dimensional instrument features that maintain the characteristic information of the instruments.

  12. Unraveling surface enabled magnetic phenomena in low dimensional systems

    Science.gov (United States)

    Baljozovic, Milos; Girovsky, Jan; Nowakowski, Jan; Ali, Md Ehesan; Rossmann, Harald; Nijs, Thomas; Aeby, Elise; Nowakowska, Sylwia; Siewert, Dorota; Srivastava, Gitika; WäCkerlin, Christian; Dreiser, Jan; Decurtins, Silvio; Liu, Shi-Xia; Oppeneer, Peter M.; Jung, Thomas A.; Ballav, Nirmalya

    Molecular spin systems with controllable interactions are of both fundamental and applied importance. These systems help us to better understand the fundamental origins of the interactions involved in low dimensional magnetic systems and to put them in the framework of existing models towards their further development. Following our first observation of exchange induced magnetic ordering in paramagnetic porphyrins adsorbed on ferromagnetic Co surface we showed that magnetic properties of such molecules can be controllably altered upon exposure to chemical and physical stimuli. In our most recent work it was shown that a synthetically programmed co-assembly of Fe and Mn phthalocyanines can also be realized on diamagnetic Au(111) surfaces where it induces long-range 2D ferrimagnetic order, at first glance in conflict with the Mermin-Wagner theory. Here we provide evidence for the first direct observation of such ordering from STM/STS and XMCD data and from DFT +U calculations demonstrating key role of the Au(111) surface states in mediating AFM RKKY coupling of the Kondo underscreened magnetic moments.

  13. Proton tunneling in low dimensional cesium silicate LDS-1

    Science.gov (United States)

    Matsui, Hiroshi; Iwamoto, Kei; Mochizuki, Dai; Osada, Shimon; Asakura, Yusuke; Kuroda, Kazuyuki

    2015-07-01

    In low dimensional cesium silicate LDS-1 (monoclinic phase of CsHSi2O5), anomalous infrared absorption bands observed at 93, 155, 1210, and 1220 cm-1 are assigned to the vibrational mode of protons, which contribute to the strong hydrogen bonding between terminal oxygen atoms of silicate chain (O-O distance = 2.45 Å). The integrated absorbance (oscillator strength) for those modes is drastically enhanced at low temperatures. The analysis of integrated absorbance employing two different anharmonic double-minimum potentials makes clear that proton tunneling through the potential barrier yields an energy splitting of the ground state. The absorption bands at 93 and 155 cm-1, which correspond to the different vibrational modes of protons, are attributed to the optical transition between the splitting levels (excitation from the ground state (n = 0) to the first excited state (n = 1)). Moreover, the absorption bands at 1210 and 1220 cm-1 are identified as the optical transition from the ground state (n = 0) to the third excited state (n = 3). Weak Coulomb interactions in between the adjacent protons generate two types of vibrational modes: symmetric mode (93 and 1210 cm-1) and asymmetric mode (155 and 1220 cm-1). The broad absorption at 100-600 cm-1 reveals an emergence of collective mode due to the vibration of silicate chain coupled not only with the local oscillation of Cs+ but also with the proton oscillation relevant to the second excited state (n = 2).

  14. Thermodynamic and structural properties in complexing media

    International Nuclear Information System (INIS)

    Di Giandomenico, M.V.

    2007-10-01

    Protactinium is experiencing a renewal of interest in the frame of long-term energy production. Modelling the behaviour of this element in the geosphere requires thermodynamic and structural data relevant to environmental conditions. Now deep clayey formation are considered for the disposal of radioactive waste and high values of natural sulphate contents have been determined in pore water in equilibrium with clay surface. Because of its tendency to polymerisation, hydrolysis and sorption on all solid supports, the equilibria constants relative to monomer species were determined at tracer scale (ca. 10 - 12 M) with 233 Pa. The complexation constants of Pa(V) and sulphate ions were calculated starting from a systematic study of the apparent distribution coefficient D in the system TTA/Toluene/H 2 O/Na 2 SO 4 /HClO 4 /NaClO 4 and as a function of ionic strength, temperature, free sulphate, protons and chelatant concentration. First of all, the interaction between free species H + , SO 4 - , Na + leads to the formation of HSO 4 - and NaSO 4 - , for which concentrations depend upon the related thermodynamic constants. For this purpose a computer code was developed in order to determine all free species concentration. This iterative code takes into account the influence of temperature and ionic strength (SIT modelling) on thermodynamic constants. The direct measure of Pa(V) in the organic and aqueous phase by g-spectrometry had conducted to estimate the apparent distribution coefficient D as function of free sulphate ions. Complexation constants have been determined after a mathematical treatment of D. The extrapolation of these constants at zero ionic strength have been realized by SIT modelling at different temperatures. Besides, enthalpy and entropy values were calculated. Parallelly, the structural study of Pa(V) was performed using 231 Pa. XANES and EXAFS spectra show unambiguously the absence of the trans di-oxo bond that characterizes the other early actinide

  15. Coherent structures in a supersonic complex nozzle

    Science.gov (United States)

    Magstadt, Andrew; Berry, Matthew; Glauser, Mark

    2016-11-01

    The jet flow from a complex supersonic nozzle is studied through experimental measurements. The nozzle's geometry is motivated by future engine designs for high-performance civilian and military aircraft. This rectangular jet has a single plane of symmetry, an additional shear layer (referred to as a wall jet), and an aft deck representative of airframe integration. The core flow operates at a Mach number of Mj , c = 1 . 6 , and the wall jet is choked (Mj , w = 1 . 0). This high Reynolds number jet flow is comprised of intense turbulence levels, an intricate shock structure, shear and boundary layers, and powerful corner vortices. In the present study, stereo PIV measurements are simultaneously sampled with high-speed pressure measurements, which are embedded in the aft deck, and far-field acoustics in the anechoic chamber at Syracuse University. Time-resolved schlieren measurements have indicated the existence of strong flow events at high frequencies, at a Strouhal number of St = 3 . 4 . These appear to result from von Kàrmàn vortex shedding within the nozzle and pervade the entire flow and acoustic domain. Proper orthogonal decomposition is applied on the current data to identify coherent structures in the jet and study the influence of this vortex street. AFOSR Turbulence and Transition Program (Grant No. FA9550-15-1-0435) with program managers Dr. I. Leyva and Dr. R. Ponnappan.

  16. Organization structures for dealing with complexity

    NARCIS (Netherlands)

    Meijer, B.R.

    2006-01-01

    "Complexity is in the eye of the beholder" is a well known quote in the research field of complexity. In the world of managers the word complex is often a synonym for difficult, complicated, involving many factors and highly uncertain. A complex business decision requires careful preparation and

  17. Nitrosonium complexes of organic compounds. Structure and reactivity

    International Nuclear Information System (INIS)

    Borodkin, Gennady I; Shubin, Vyacheslav G

    2001-01-01

    Data on the structures and reactivities of nitrosonium complexes of organic compounds are systematised and generalised. The characteristic features of the electronic structure of the NO + cation are responsible for a wide structural variety of nitrosonium complexes. Reactions of nitrosonium complexes are described. The bibliography includes 172 references.

  18. Nonlinear transport behavior of low dimensional electron systems

    Science.gov (United States)

    Zhang, Jingqiao

    The nonlinear behavior of low-dimensional electron systems attracts a great deal of attention for its fundamental interest as well as for potentially important applications in nanoelectronics. In response to microwave radiation and dc bias, strongly nonlinear electron transport that gives rise to unusual electron states has been reported in two-dimensional systems of electrons in high magnetic fields. There has also been great interest in the nonlinear response of quantum ballistic constrictions, where the effects of quantum interference, spatial dispersion and electron-electron interactions play crucial roles. In this thesis, experimental results of the research of low dimensional electron gas systems are presented. The first nonlinear phenomena were observed in samples of highly mobile two dimensional electrons in GaAs heavily doped quantum wells at different magnitudes of DC and AC (10 KHz to 20 GHz) excitations. We found that in the DC excitation regime the differential resistance oscillates with the DC current and external magnetic field, similar behavior was observed earlier in AlGaAs/GaAs heterostructures [C.L. Yang et al. ]. At external AC excitations the resistance is found to be also oscillating as a function of the magnetic field. However the form of the oscillations is considerably different from the DC case. We show that at frequencies below 100 KHz the difference is a result of a specific average of the DC differential resistance during the period of the external AC excitations. Secondly, in similar samples, strong suppression of the resistance by the electric field is observed in magnetic fields at which the Landau quantization of electron motion occurs. The phenomenon survives at high temperatures at which the Shubnikov de Haas oscillations are absent. The scale of the electric fields essential for the effect, is found to be proportional to temperature in the low temperature limit. We suggest that the strong reduction of the longitudinal resistance

  19. Complex Plasma Research Under Extreme Conditions

    International Nuclear Information System (INIS)

    Ishihara, Osamu

    2008-01-01

    Complex plasma research under extreme conditions is described. The extreme conditions include low-dimensionality for self-organized structures of dust particles, dust magnetization in high magnetic field, criticality in phase transition, and cryogenic environment for Coulomb crystals and dust dynamics.

  20. NATO Advanced Research Workshop on Optical Switching in Low-Dimensional Systems

    CERN Document Server

    Bányai, L

    1989-01-01

    This book contains all the papers presented at the NATO workshop on "Optical Switching in Low Dimensional Systems" held in Marbella, Spain from October 6th to 8th, 1988. Optical switching is a basic function for optical data processing, which is of technological interest because of its potential parallelism and its potential speed. Semiconductors which exhibit resonance enhanced optical nonlinearities in the frequency range close to the band edge are the most intensively studied materials for optical bistability and fast gate operation. Modern crystal growth techniques, particularly molecular beam epitaxy, allow the manufacture of semiconductor microstructures such as quantum wells, quantum wires and quantum dots in which the electrons are only free to move in two, one or zero dimensions, of the optically excited electron-hole pairs in these low respectively. The spatial confinement dimensional structures gives rise to an enhancement of the excitonic nonlinearities. Furthermore, the variations of the microstr...

  1. Modeling the Structure and Complexity of Engineering Routine Design Problems

    NARCIS (Netherlands)

    Jauregui Becker, Juan Manuel; Wits, Wessel Willems; van Houten, Frederikus J.A.M.

    2011-01-01

    This paper proposes a model to structure routine design problems as well as a model of its design complexity. The idea is that having a proper model of the structure of such problems enables understanding its complexity, and likewise, a proper understanding of its complexity enables the development

  2. Energy–pressure relation for low-dimensional gases

    Directory of Open Access Journals (Sweden)

    Francesco Mancarella

    2014-10-01

    Full Text Available A particularly simple relation of proportionality between internal energy and pressure holds for scale-invariant thermodynamic systems (with Hamiltonians homogeneous functions of the coordinates, including classical and quantum – Bose and Fermi – ideal gases. One can quantify the deviation from such a relation by introducing the internal energy shift as the difference between the internal energy of the system and the corresponding value for scale-invariant (including ideal gases. After discussing some general thermodynamic properties associated with the scale-invariance, we provide criteria for which the internal energy shift density of an imperfect (classical or quantum gas is a bounded function of temperature. We then study the internal energy shift and deviations from the energy–pressure proportionality in low-dimensional models of gases interpolating between the ideal Bose and the ideal Fermi gases, focusing on the Lieb–Liniger model in 1d and on the anyonic gas in 2d. In 1d the internal energy shift is determined from the thermodynamic Bethe ansatz integral equations and an explicit relation for it is given at high temperature. Our results show that the internal energy shift is positive, it vanishes in the two limits of zero and infinite coupling (respectively the ideal Bose and the Tonks–Girardeau gas and it has a maximum at a finite, temperature-depending, value of the coupling. Remarkably, at fixed coupling the energy shift density saturates to a finite value for infinite temperature. In 2d we consider systems of Abelian anyons and non-Abelian Chern–Simons particles: as it can be seen also directly from a study of the virial coefficients, in the usually considered hard-core limit the internal energy shift vanishes and the energy is just proportional to the pressure, with the proportionality constant being simply the area of the system. Soft-core boundary conditions at coincident points for the two-body wavefunction introduce

  3. Energy–pressure relation for low-dimensional gases

    International Nuclear Information System (INIS)

    Mancarella, Francesco; Mussardo, Giuseppe; Trombettoni, Andrea

    2014-01-01

    A particularly simple relation of proportionality between internal energy and pressure holds for scale-invariant thermodynamic systems (with Hamiltonians homogeneous functions of the coordinates), including classical and quantum – Bose and Fermi – ideal gases. One can quantify the deviation from such a relation by introducing the internal energy shift as the difference between the internal energy of the system and the corresponding value for scale-invariant (including ideal) gases. After discussing some general thermodynamic properties associated with the scale-invariance, we provide criteria for which the internal energy shift density of an imperfect (classical or quantum) gas is a bounded function of temperature. We then study the internal energy shift and deviations from the energy–pressure proportionality in low-dimensional models of gases interpolating between the ideal Bose and the ideal Fermi gases, focusing on the Lieb–Liniger model in 1d and on the anyonic gas in 2d. In 1d the internal energy shift is determined from the thermodynamic Bethe ansatz integral equations and an explicit relation for it is given at high temperature. Our results show that the internal energy shift is positive, it vanishes in the two limits of zero and infinite coupling (respectively the ideal Bose and the Tonks–Girardeau gas) and it has a maximum at a finite, temperature-depending, value of the coupling. Remarkably, at fixed coupling the energy shift density saturates to a finite value for infinite temperature. In 2d we consider systems of Abelian anyons and non-Abelian Chern–Simons particles: as it can be seen also directly from a study of the virial coefficients, in the usually considered hard-core limit the internal energy shift vanishes and the energy is just proportional to the pressure, with the proportionality constant being simply the area of the system. Soft-core boundary conditions at coincident points for the two-body wavefunction introduce a length scale

  4. The structure and singularities of arc complexes

    DEFF Research Database (Denmark)

    Penner, Robert

    A classical combinatorial fact is that the simplicial complex consisting of disjointly embedded chords in a convex planar polygon is a sphere. For any surface F with non-empty boundary, there is an analogous complex Arc(F) consisting of suitable equivalence classes of arcs in F connecting its bou...

  5. Choosing the Best Enzyme Complex Structure Made Easy.

    Science.gov (United States)

    Das, Sayoni; Orengo, Christine

    2018-04-03

    In this issue of Structure, Tyzack et al. (2018) present a study of enzyme-ligand complexes in the PDB and show that the molecular similarity of bound and cognate ligands can be used to choose the most biologically appropriate complex structure for analysis when multiple structures are available. Copyright © 2018 Elsevier Ltd. All rights reserved.

  6. Structure and dynamics of weakly bound complexes

    International Nuclear Information System (INIS)

    Skouteris, D.

    1998-01-01

    The present thesis deals with the spectroscopic and theoretical investigation of weakly bound complexes involving a methane molecule. Studies of these Van der Waals complexes can give valuable information on the relevant intermolecular dynamics and promote the understanding of the interactions between molecules (which can ultimately lead to chemical reactions). Especially interesting are complexes involving molecules of high symmetry (e.g. tetrahedral, such as methane) because of the unusual effects arising from it (selection rules, nuclear Spin statistical weights etc.). The infrared spectrum of the Van der Waals complex between a CH 4 and a N 2 O molecule has been recorded and most of it has been assigned in the region of the N - O stretch (approximately 2225.0 cm -1 ). Despite the fact that this is really a weakly bound complex, it is nevertheless rigid enough so that the standard model for asymmetric top spectra can be applied to it with the usual quantum numbers. From the value of the inertial defect, it turns out that the methane unit is locked in a rigid configuration within the complex rather than freely rotating. The intermolecular distance as well as the tilting angle of the N 2 O linear unit are determined from the rotational constants. The complex itself turns out to have a T - shaped configuration. The infrared spectrum of the Ar - CH 4 complex at the ν 4 (bending) band of methane is also assigned. This is different from the previous one in that the methane unit rotates almost freely Within the complex. As a result, the quantum numbers used to classify rovibrational energy levels include these of the free unit. The concept of 'overall symmetry' is made use of to rationalise selection rules in various sub-bands of the spectrum. Moreover, new terms in the potential anisotropy Hamiltonian are calculated through the use of the overall symmetry concept. These are termed 'mixed anisotropy' terms since they involve both rotational and vibrational degrees of

  7. Is Phenomenal Consciousness a Complex Structure?

    OpenAIRE

    Stieg, Chuck

    2004-01-01

    Evolutionary explanations of psychological phenomena have become widespread. This paper examines a recent attempt by Nichols and Grantham (2000) to circumvent the problem of epiphenomenalism in establishing the selective status of consciousness. Nichols and Grantham (2000) argue that a case can be made for the view that consciousness is an adaptation based on its complexity. I set out this argument and argue that it fails to establish that phenomenal consciousness is a complex system. It ...

  8. Structure of rhenium (5) complexes with petroleum organic sulfur compounds

    International Nuclear Information System (INIS)

    Akhmadieva, R.G.; Yusupova, N.A.; Numanov, N.U.; Basitova, S.M.

    1985-01-01

    Structure of Re(5) complexes with petroleum sulfides (L) of ReOCl 3 (L) 2 composition is studied by the UV- and IR-spectroscopy method in a short-wave and long-wave ranges. It is shown that Re(5) complex with L are of the form of flattened octahedron,where three Cl atoms and one L molecule are arranged in the plane around Re atom. The structure is analogous to structure of Re complexes with synthetic cyclic sulfides

  9. Complex photonic structures for energy efficiency

    Directory of Open Access Journals (Sweden)

    Wiersma D. S.

    2013-06-01

    Full Text Available Photonic structures are playing an increasingly important role in energy efficiency. In particular, they can help to control the flow of light and improve the optical properties of photovoltaic solar cells. We will explain the physics of light transport in such structures with a special focus on disordered materials.

  10. Ab initio lattice dynamics of complex structures

    DEFF Research Database (Denmark)

    Voss, Johannes

    2008-01-01

    In this thesis, density functional theory is applied in a study of thermodynamic properties of so-called complex metal hydrides, which are promising materials for hydrogen storage applications. Since the unit cells of these crystals can be relatively large with many symmetrically inequivalent ato...

  11. Automated analysis and design of complex structures

    International Nuclear Information System (INIS)

    Wilson, E.L.

    1977-01-01

    This paper discusses the following: 1. The relationship of analysis to design. 2. New methods of analysis. 3. Improved finite elements. 4. Effect of minicomputer on structural analysis methods. 5. The use of system of microprocessors for nonlinear structural analysis. 6. The role of interacting graphics systems in future analysis and design. The discussion focusses on the impact of new inexpensive computer hardware on design and analysis methods. (Auth.)

  12. Complex structures in the Nash-Moser category

    DEFF Research Database (Denmark)

    Gravesen, Jens

    1989-01-01

    Working in the Nash-Moser category, it is shown that the harmonic and holomorphic differentials and the Weierstrass points on a closed Riemann surface depend smoothly on the complex structure. It is also shown that the space of complex structures on any compact surface forms a principal bundle over...

  13. Complex decision making using a structured framework

    International Nuclear Information System (INIS)

    Anderson, S.A.; McKeown, T.J.; Jankousky, J.L.

    1994-01-01

    In response to regulatory requirements, Rocky Flats has developed and implemented a methodology to select primary treatment technologies for its mixed low-level (MLL) wastes. Several factors have contributed to the complexity of technology selection at Rocky Flats, including lack of detailed waste characterization data, lack of detailed information about the technologies under consideration, and the intense public scrutiny that the selection process is expected to generate. These three factors were the primary drivers for development of the selection methodology

  14. Structure of the haptoglobin-haemoglobin complex

    DEFF Research Database (Denmark)

    Andersen, Christian Brix Folsted; Torvund-Jensen, Morten; Nielsen, Marianne Jensby

    2012-01-01

    to oxidative modification after exposure to haem-induced reactive oxygen species are buried in the haptoglobin-haemoglobin interface, thus showing a direct protective role of haptoglobin. The haptoglobin loop previously shown to be essential for binding of haptoglobin-haemoglobin to the macrophage scavenger...... that the rigid dimeric complex can bind two receptors. Such receptor cross-linkage may facilitate scavenging and explain the increased functional affinity of multimeric haptoglobin-haemoglobin for CD163 (ref. 4)....

  15. Prosthetic avian vocal organ controlled by a freely behaving bird based on a low dimensional model of the biomechanical periphery.

    Directory of Open Access Journals (Sweden)

    Ezequiel M Arneodo

    Full Text Available Because of the parallels found with human language production and acquisition, birdsong is an ideal animal model to study general mechanisms underlying complex, learned motor behavior. The rich and diverse vocalizations of songbirds emerge as a result of the interaction between a pattern generator in the brain and a highly nontrivial nonlinear periphery. Much of the complexity of this vocal behavior has been understood by studying the physics of the avian vocal organ, particularly the syrinx. A mathematical model describing the complex periphery as a nonlinear dynamical system leads to the conclusion that nontrivial behavior emerges even when the organ is commanded by simple motor instructions: smooth paths in a low dimensional parameter space. An analysis of the model provides insight into which parameters are responsible for generating a rich variety of diverse vocalizations, and what the physiological meaning of these parameters is. By recording the physiological motor instructions elicited by a spontaneously singing muted bird and computing the model on a Digital Signal Processor in real-time, we produce realistic synthetic vocalizations that replace the bird's own auditory feedback. In this way, we build a bio-prosthetic avian vocal organ driven by a freely behaving bird via its physiologically coded motor commands. Since it is based on a low-dimensional nonlinear mathematical model of the peripheral effector, the emulation of the motor behavior requires light computation, in such a way that our bio-prosthetic device can be implemented on a portable platform.

  16. Experimental investigation of new low-dimensional spin systems in vanadium oxides

    International Nuclear Information System (INIS)

    Kaul, E.E.

    2005-01-01

    In this dissertation we reported our experimental investigation of the magnetic properties of nine low-dimensional vanadium compounds. Two of these materials are completely new (Pb 2 V 5 O 12 and Pb 2 VO(PO 4 ) 2 ) and were found during our search for new low-dimensional vanadium oxides. Among the other seven vanadium compounds studied, three were physically investigated for the first time (Sr 2 VO(PO 4 ) 2 , BaZnVO(PO 4 ) 2 and SrZnVO(PO 4 ) 2 ). Two had hitherto only preliminary, and wrongly interpreted, susceptibility measurements reported in the literature (Sr 2 V 3 O 9 and Ba 2 V 3 O 9 ) while the remaining two (Li 2 VOSiO 4 and Li 2 VOGeO 4 ) were previously investigated in some detail but the interpretation of the data was controversial. We investigated the magnetic properties of these materials by means of magnetic susceptibility and specific heat (C p (T)) measurements (as well as single crystal ESR measurements in the case of Sr 2 V 3 O 9 ). We synthesized the samples necessary for our physical studies. That required a search of the optimal synthesis conditions for obtaining pure, high quality, polycrystalline samples. Single crystals of Sr 2 V 3 O 9 and Pb 2 VO(PO 4 ) 2 were also successfully grown. Pb 2 VO(PO 4 ) 2 , BaZnVO(PO 4 ) 2 , SrZnVO(PO 4 ) 2 , Li 2 VOSiO 4 and Li 2 VOGeO 4 were found to be experimental examples of frustrated square-lattice systems which are described by theJ 1 -J 2 model. We found that Li 2 VOSiO 4 and Li 2 VOGeO 4 posses a weakly frustrated antiferromagnetic square lattice while Pb 2 VO(PO 4 ) 2 , BaZnVO(PO 4 ) 2 and SrZnVO(PO 4 ) 2 form a more strongly frustrated ferromagnetic square lattice. Pb 2 V 5 O 12 is structurally and compositionally related to the two dimensional A 2+ V 4+ n O 2n+1 vanadates. Its structure consists of layers formed by edge- and corner-shared square VO 5 pyramids. The basic structural units are plaquettes consisting of six corner-shared pyramids pointing in the same direction, which form a spin

  17. Relationships between structural complexity, coral traits, and reef fish assemblages

    Science.gov (United States)

    Darling, Emily S.; Graham, Nicholas A. J.; Januchowski-Hartley, Fraser A.; Nash, Kirsty L.; Pratchett, Morgan S.; Wilson, Shaun K.

    2017-06-01

    With the ongoing loss of coral cover and the associated flattening of reef architecture, understanding the links between coral habitat and reef fishes is of critical importance. Here, we investigate whether considering coral traits and functional diversity provides new insights into the relationship between structural complexity and reef fish communities, and whether coral traits and community composition can predict structural complexity. Across 157 sites in Seychelles, Maldives, the Chagos Archipelago, and Australia's Great Barrier Reef, we find that structural complexity and reef zone are the strongest and most consistent predictors of reef fish abundance, biomass, species richness, and trophic structure. However, coral traits, diversity, and life histories provided additional predictive power for models of reef fish assemblages, and were key drivers of structural complexity. Our findings highlight that reef complexity relies on living corals—with different traits and life histories—continuing to build carbonate skeletons, and that these nuanced relationships between coral assemblages and habitat complexity can affect the structure of reef fish assemblages. Seascape-level estimates of structural complexity are rapid and cost effective with important implications for the structure and function of fish assemblages, and should be incorporated into monitoring programs.

  18. Metallacyclopentadienes: structural features and coordination in transition metal complexes

    International Nuclear Information System (INIS)

    Dolgushin, Fedor M; Yanovsky, Aleksandr I; Antipin, Mikhail Yu

    2004-01-01

    Results of structural studies of polynuclear transition metal complexes containing the metallacyclopentadiene fragment are overviewed. The structural features of the complexes in relation to the nature of the substituents in the organic moiety of the metallacycles, the nature of the transition metals and their ligand environment are analysed. The main structural characteristics corresponding to different modes of coordination of metallacyclopentadienes to one or two additional metal centres are revealed.

  19. Jealousy Graphs: Structure and Complexity of Decentralized Stable Matching

    Science.gov (United States)

    2013-01-01

    REPORT Jealousy Graphs: Structure and Complexity of Decentralized Stable Matching 14. ABSTRACT 16. SECURITY CLASSIFICATION OF: The stable matching...Franceschetti 858-822-2284 3. DATES COVERED (From - To) Standard Form 298 (Rev 8/98) Prescribed by ANSI Std. Z39.18 - Jealousy Graphs: Structure and...market. Using this structure, we are able to provide a ner analysis of the complexity of a subclass of decentralized matching markets. Jealousy

  20. Integrative structure and functional anatomy of a nuclear pore complex

    Science.gov (United States)

    Kim, Seung Joong; Fernandez-Martinez, Javier; Nudelman, Ilona; Shi, Yi; Zhang, Wenzhu; Raveh, Barak; Herricks, Thurston; Slaughter, Brian D.; Hogan, Joanna A.; Upla, Paula; Chemmama, Ilan E.; Pellarin, Riccardo; Echeverria, Ignacia; Shivaraju, Manjunatha; Chaudhury, Azraa S.; Wang, Junjie; Williams, Rosemary; Unruh, Jay R.; Greenberg, Charles H.; Jacobs, Erica Y.; Yu, Zhiheng; de La Cruz, M. Jason; Mironska, Roxana; Stokes, David L.; Aitchison, John D.; Jarrold, Martin F.; Gerton, Jennifer L.; Ludtke, Steven J.; Akey, Christopher W.; Chait, Brian T.; Sali, Andrej; Rout, Michael P.

    2018-03-01

    Nuclear pore complexes play central roles as gatekeepers of RNA and protein transport between the cytoplasm and nucleoplasm. However, their large size and dynamic nature have impeded a full structural and functional elucidation. Here we determined the structure of the entire 552-protein nuclear pore complex of the yeast Saccharomyces cerevisiae at sub-nanometre precision by satisfying a wide range of data relating to the molecular arrangement of its constituents. The nuclear pore complex incorporates sturdy diagonal columns and connector cables attached to these columns, imbuing the structure with strength and flexibility. These cables also tie together all other elements of the nuclear pore complex, including membrane-interacting regions, outer rings and RNA-processing platforms. Inwardly directed anchors create a high density of transport factor-docking Phe-Gly repeats in the central channel, organized into distinct functional units. This integrative structure enables us to rationalize the architecture, transport mechanism and evolutionary origins of the nuclear pore complex.

  1. Integrative structure and functional anatomy of a nuclear pore complex.

    Science.gov (United States)

    Kim, Seung Joong; Fernandez-Martinez, Javier; Nudelman, Ilona; Shi, Yi; Zhang, Wenzhu; Raveh, Barak; Herricks, Thurston; Slaughter, Brian D; Hogan, Joanna A; Upla, Paula; Chemmama, Ilan E; Pellarin, Riccardo; Echeverria, Ignacia; Shivaraju, Manjunatha; Chaudhury, Azraa S; Wang, Junjie; Williams, Rosemary; Unruh, Jay R; Greenberg, Charles H; Jacobs, Erica Y; Yu, Zhiheng; de la Cruz, M Jason; Mironska, Roxana; Stokes, David L; Aitchison, John D; Jarrold, Martin F; Gerton, Jennifer L; Ludtke, Steven J; Akey, Christopher W; Chait, Brian T; Sali, Andrej; Rout, Michael P

    2018-03-22

    Nuclear pore complexes play central roles as gatekeepers of RNA and protein transport between the cytoplasm and nucleoplasm. However, their large size and dynamic nature have impeded a full structural and functional elucidation. Here we determined the structure of the entire 552-protein nuclear pore complex of the yeast Saccharomyces cerevisiae at sub-nanometre precision by satisfying a wide range of data relating to the molecular arrangement of its constituents. The nuclear pore complex incorporates sturdy diagonal columns and connector cables attached to these columns, imbuing the structure with strength and flexibility. These cables also tie together all other elements of the nuclear pore complex, including membrane-interacting regions, outer rings and RNA-processing platforms. Inwardly directed anchors create a high density of transport factor-docking Phe-Gly repeats in the central channel, organized into distinct functional units. This integrative structure enables us to rationalize the architecture, transport mechanism and evolutionary origins of the nuclear pore complex.

  2. Workshop on low-dimensional quantum field theory and its applications

    International Nuclear Information System (INIS)

    Yamamoto, Hisashi

    1990-02-01

    The workshop on 'Low-Dimensional Quantum Field Theory and its Applications' was held at INS on December 18 - 20, 1989 with about seventy participants. Some pedagogical reviews and the latest results were delivered on the recent topics related to both solid-state and particle physics. Among them are quantum Hall effect, high T c superconductivity and related topics in low-dimensional quantum field theory. Many active discussions were made on these issues. (J.P.N.)

  3. Supramolecular structure of glibenclamide and β-cyclodextrins complexes.

    Science.gov (United States)

    Lucio, David; Irache, Juan Manuel; Font, María; Martínez-Ohárriz, María Cristina

    2017-09-15

    Glibenclamide is an antidiabetic drug showing low bioavailability as consequence of its low solubility. To solve this drawback, the interaction with cyclodextrins has been proposed. The formation of GB-βCDs inclusion complexes was carried out using different methods, βCD derivatives and drug-to-cyclodextrin ratios. The structures of the corresponding complexes have been studied by molecular modelling, X-ray diffraction and differential thermal analysis. The dissolution behavior of inclusion complexes has been compared to that of pure GB. Dimeric inclusion complexes were obtained with different CD disposals, head-to-head for βCD and head-to-tail for HPβCD and RMβCD. Amorphous inclusion complexes were obtained by employing methods of freeze-drying or coevaporation in ammonia-water. However, crystalline structures were formed by kneading and coevaporation in ethanol/water in the case of GB-βCD complexes. The arrangement of these structures depended on the GB:βCD ratio, yielding cage type structures for 1:3 and 1:5 ratios and channel-type structures for higher GB contents. The amount of GB released and its dissolution rate was considerably increased by the use of amorphous inclusion complexes; whereas, slower GB release rates were found from crystalline inclusion complexes formed by kneading or coevaporation in ethanol/water. In addition, it was found that the porous structure strongly conditioned the GB dissolution rate from crystalline products. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. Emerging Low-Dimensional Materials for Nonlinear Optics and Ultrafast Photonics.

    Science.gov (United States)

    Liu, Xiaofeng; Guo, Qiangbing; Qiu, Jianrong

    2017-04-01

    Low-dimensional (LD) materials demonstrate intriguing optical properties, which lead to applications in diverse fields, such as photonics, biomedicine and energy. Due to modulation of electronic structure by the reduced structural dimensionality, LD versions of metal, semiconductor and topological insulators (TIs) at the same time bear distinct nonlinear optical (NLO) properties as compared with their bulk counterparts. Their interaction with short pulse laser excitation exhibits a strong nonlinear character manifested by NLO absorption, giving rise to optical limiting or saturated absorption associated with excited state absorption and Pauli blocking in different materials. In particular, the saturable absorption of these emerging LD materials including two-dimensional semiconductors as well as colloidal TI nanoparticles has recently been utilized for Q-switching and mode-locking ultra-short pulse generation across the visible, near infrared and middle infrared wavelength regions. Beside the large operation bandwidth, these ultrafast photonics applications are especially benefit from the high recovery rate as well as the facile processibility of these LD materials. The prominent NLO response of these LD materials have also provided new avenues for the development of novel NLO and photonics devices for all-optical control as well as optical circuits beyond ultrafast lasers. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Expressive body movement responses to music are coherent, consistent, and low dimensional.

    Science.gov (United States)

    Amelynck, Denis; Maes, Pieter-Jan; Martens, Jean Pierre; Leman, Marc

    2014-12-01

    Embodied music cognition stresses the role of the human body as mediator for the encoding and decoding of musical expression. In this paper, we set up a low dimensional functional model that accounts for 70% of the variability in the expressive body movement responses to music. With the functional principal component analysis, we modeled individual body movements as a linear combination of a group average and a number of eigenfunctions. The group average and the eigenfunctions are common to all subjects and make up what we call the commonalities. An individual performance is then characterized by a set of scores (the individualities), one score per eigenfunction. The model is based on experimental data which finds high levels of coherence/consistency between participants when grouped according to musical education. This shows an ontogenetic effect. Participants without formal musical education focus on the torso for the expression of basic musical structure (tempo). Musically trained participants decode additional structural elements in the music and focus on body parts having more degrees of freedom (such as the hands). Our results confirm earlier studies that different body parts move differently along with the music.

  6. Modular assembly of low-dimensional coordination architectures on metal surfaces

    International Nuclear Information System (INIS)

    Stepanow, Sebastian; Lin, Nian; Barth, Johannes V

    2008-01-01

    The engineering of highly organized molecular architectures has attracted strong interest because of its potential for novel materials and functional nanoscopic devices. An important factor in the development, integration, and exploitation of such systems is the capability to prepare them on surfaces or in nanostructured environments. Recent advances in supramolecular design on metal substrates provide atomistic insight into the underlying self-assembly processes, mainly by scanning tunneling microscopy observations. This review summarizes progress in noncovalent synthesis strategies under ultra-high vacuum conditions employing metal ions as coordination centers directing the molecular organization. The realized metallosupramolecular compounds and arrays combine the properties of their constituent metal ions and organic ligands, and present several attractive features: their redox, magnetic and spin-state transitions. The presented exemplary molecular level studies elucidate the arrangement of organic adsorbates on metal surfaces, demonstrating the interplay between intermolecular and molecule-substrate interactions that needs to be controlled for the fabrication of low-dimensional structures. The understanding of metallosupramolecular organization and metal-ligand interactions on solid surfaces is important for the control of structure and concomitant function

  7. Low-dimensional organization of angular momentum during walking on a narrow beam.

    Science.gov (United States)

    Chiovetto, Enrico; Huber, Meghan E; Sternad, Dagmar; Giese, Martin A

    2018-01-08

    Walking on a beam is a challenging motor skill that requires the regulation of upright balance and stability. The difficulty in beam walking results from the reduced base of support compared to that afforded by flat ground. One strategy to maintain stability and hence avoid falling off the beam is to rotate the limb segments to control the body's angular momentum. The aim of this study was to examine the coordination of the angular momentum variations during beam walking. We recorded movement kinematics of participants walking on a narrow beam and computed the angular momentum contributions of the body segments with respect to three different axes. Results showed that, despite considerable variability in the movement kinematics, the angular momentum was characterized by a low-dimensional organization based on a small number of segmental coordination patterns. When the angular momentum was computed with respect to the beam axis, the largest fraction of its variation was accounted for by the trunk segment. This simple organization was robust and invariant across all participants. These findings support the hypothesis that control strategies for complex balancing tasks might be easier to understand by investigating angular momentum instead of the segmental kinematics.

  8. Learning Low Dimensional Convolutional Neural Networks for High-Resolution Remote Sensing Image Retrieval

    Directory of Open Access Journals (Sweden)

    Weixun Zhou

    2017-05-01

    Full Text Available Learning powerful feature representations for image retrieval has always been a challenging task in the field of remote sensing. Traditional methods focus on extracting low-level hand-crafted features which are not only time-consuming but also tend to achieve unsatisfactory performance due to the complexity of remote sensing images. In this paper, we investigate how to extract deep feature representations based on convolutional neural networks (CNNs for high-resolution remote sensing image retrieval (HRRSIR. To this end, several effective schemes are proposed to generate powerful feature representations for HRRSIR. In the first scheme, a CNN pre-trained on a different problem is treated as a feature extractor since there are no sufficiently-sized remote sensing datasets to train a CNN from scratch. In the second scheme, we investigate learning features that are specific to our problem by first fine-tuning the pre-trained CNN on a remote sensing dataset and then proposing a novel CNN architecture based on convolutional layers and a three-layer perceptron. The novel CNN has fewer parameters than the pre-trained and fine-tuned CNNs and can learn low dimensional features from limited labelled images. The schemes are evaluated on several challenging, publicly available datasets. The results indicate that the proposed schemes, particularly the novel CNN, achieve state-of-the-art performance.

  9. Low-dimensional and Data Fusion Techniques Applied to a Rectangular Supersonic Multi-stream Jet

    Science.gov (United States)

    Berry, Matthew; Stack, Cory; Magstadt, Andrew; Ali, Mohd; Gaitonde, Datta; Glauser, Mark

    2017-11-01

    Low-dimensional models of experimental and simulation data for a complex supersonic jet were fused to reconstruct time-dependent proper orthogonal decomposition (POD) coefficients. The jet consists of a multi-stream rectangular single expansion ramp nozzle, containing a core stream operating at Mj , 1 = 1.6 , and bypass stream at Mj , 3 = 1.0 with an underlying deck. POD was applied to schlieren and PIV data to acquire the spatial basis functions. These eigenfunctions were projected onto their corresponding time-dependent large eddy simulation (LES) fields to reconstruct the temporal POD coefficients. This reconstruction was able to resolve spectral peaks that were previously aliased due to the slower sampling rates of the experiments. Additionally, dynamic mode decomposition (DMD) was applied to the experimental and LES datasets, and the spatio-temporal characteristics were compared to POD. The authors would like to acknowledge AFOSR, program manager Dr. Doug Smith, for funding this research, Grant No. FA9550-15-1-0435.

  10. Low-Dimensional Materials for Optoelectronic and Bioelectronic Applications

    Science.gov (United States)

    Hong, Tu

    In this thesis, we first discuss the fundamentals of ab initio electronic structure theory and density functional theory (DFT). We also discuss statistics related to computing thermodynamic averages of molecular dynamics (MD). We then use this theory to analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including platinum, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated using density functional theory (DFT) which explicitly include van der Waals (vdW) interactions within a first principles approach. All calculations reported use large simulation cells, allowing for an accurate treatment of the water-electrode interfaces. We have included vdW interactions through the use of the optB86b-vdW exchange correlation functional. Comparisons with the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional are also shown. We find an initial peak, due to chemisorption, in the density profile of the liquid water-Pt interface not seen in the liquid water-graphite interface, liquid watergraphene interface, nor interfaces studied previously. To further investigate this chemisorption peak, we also report differences in the electronic structure of single water molecules on both Pt and graphite surfaces. We find that a covalent bond forms between the single water molecule and the platinum surface, but not between the single water molecule and the graphite surface. We also discuss the effects that defects and dopants in the graphite and graphene surfaces have on the structure and dynamics of liquid water. Lastly, we introduce artificial neural networks (ANNs), and demonstrate how they can be used to machine learn electronic structure calculations. As a proof of principle, we show the success of an ANN potential energy surfaces for a dimer molecule with a Lennard-Jones potential.

  11. Reinforcing Visual Grouping Cues to Communicate Complex Informational Structure.

    Science.gov (United States)

    Bae, Juhee; Watson, Benjamin

    2014-12-01

    In his book Multimedia Learning [7], Richard Mayer asserts that viewers learn best from imagery that provides them with cues to help them organize new information into the correct knowledge structures. Designers have long been exploiting the Gestalt laws of visual grouping to deliver viewers those cues using visual hierarchy, often communicating structures much more complex than the simple organizations studied in psychological research. Unfortunately, designers are largely practical in their work, and have not paused to build a complex theory of structural communication. If we are to build a tool to help novices create effective and well structured visuals, we need a better understanding of how to create them. Our work takes a first step toward addressing this lack, studying how five of the many grouping cues (proximity, color similarity, common region, connectivity, and alignment) can be effectively combined to communicate structured text and imagery from real world examples. To measure the effectiveness of this structural communication, we applied a digital version of card sorting, a method widely used in anthropology and cognitive science to extract cognitive structures. We then used tree edit distance to measure the difference between perceived and communicated structures. Our most significant findings are: 1) with careful design, complex structure can be communicated clearly; 2) communicating complex structure is best done with multiple reinforcing grouping cues; 3) common region (use of containers such as boxes) is particularly effective at communicating structure; and 4) alignment is a weak structural communicator.

  12. FILAMENTARY STRUCTURE OF STAR-FORMING COMPLEXES

    International Nuclear Information System (INIS)

    Myers, Philip C.

    2009-01-01

    The nearest young stellar groups are associated with 'hubs' of column density exceeding 10 22 cm -2 , according to recent observations. These hubs radiate multiple 'filaments' of parsec length, having lower column density and fewer stars. Systems with many filaments tend to have parallel filaments with similar spacing. Such 'hub-filament structure' is associated with all of the nine young stellar groups within 300 pc, forming low-mass stars. Similar properties are seen in infrared dark clouds forming more massive stars. In a new model, an initial clump in a uniform medium is compressed into a self-gravitating, modulated layer. The outer layer resembles the modulated equilibrium of Schmid-Burgk with nearly parallel filaments. The filaments converge onto the compressed clump, which collapses to form stars with high efficiency. The initial medium and condensations have densities similar to those in nearby star-forming clouds and clumps. The predicted structures resemble observed hub-filament systems in their size, shape, and column density, and in the appearance of their filaments. These results suggest that HFS associated with young stellar groups may arise from compression of clumpy gas in molecular clouds.

  13. Solving complex band structure problems with the FEAST eigenvalue algorithm

    Science.gov (United States)

    Laux, S. E.

    2012-08-01

    With straightforward extension, the FEAST eigenvalue algorithm [Polizzi, Phys. Rev. B 79, 115112 (2009)] is capable of solving the generalized eigenvalue problems representing traveling-wave problems—as exemplified by the complex band-structure problem—even though the matrices involved are complex, non-Hermitian, and singular, and hence outside the originally stated range of applicability of the algorithm. The obtained eigenvalues/eigenvectors, however, contain spurious solutions which must be detected and removed. The efficiency and parallel structure of the original algorithm are unaltered. The complex band structures of Si layers of varying thicknesses and InAs nanowires of varying radii are computed as test problems.

  14. Low Dimensional Carbon Materials for Nanooptics and Nanoplasmonics

    Science.gov (United States)

    2015-12-11

    structure of the 2D glass supported by a graphene window and identified it as a bi-tetrahedral layer of SiO2 only 3 atoms thick. Our atomic resolution...developed can be directly applied to study other 2D materials such as molybdenum disulfide and 2D glasses . Novel properties in these materials open...up new avenues for studying old and new physics including glass phase transition and valley Hall effect. 15. SUBJECT TERMS graphene, bilayer graphene

  15. Online prediction of respiratory motion: multidimensional processing with low-dimensional feature learning

    International Nuclear Information System (INIS)

    Ruan, Dan; Keall, Paul

    2010-01-01

    Accurate real-time prediction of respiratory motion is desirable for effective motion management in radiotherapy for lung tumor targets. Recently, nonparametric methods have been developed and their efficacy in predicting one-dimensional respiratory-type motion has been demonstrated. To exploit the correlation among various coordinates of the moving target, it is natural to extend the 1D method to multidimensional processing. However, the amount of learning data required for such extension grows exponentially with the dimensionality of the problem, a phenomenon known as the 'curse of dimensionality'. In this study, we investigate a multidimensional prediction scheme based on kernel density estimation (KDE) in an augmented covariate-response space. To alleviate the 'curse of dimensionality', we explore the intrinsic lower dimensional manifold structure and utilize principal component analysis (PCA) to construct a proper low-dimensional feature space, where kernel density estimation is feasible with the limited training data. Interestingly, the construction of this lower dimensional representation reveals a useful decomposition of the variations in respiratory motion into the contribution from semiperiodic dynamics and that from the random noise, as it is only sensible to perform prediction with respect to the former. The dimension reduction idea proposed in this work is closely related to feature extraction used in machine learning, particularly support vector machines. This work points out a pathway in processing high-dimensional data with limited training instances, and this principle applies well beyond the problem of target-coordinate-based respiratory-based prediction. A natural extension is prediction based on image intensity directly, which we will investigate in the continuation of this work. We used 159 lung target motion traces obtained with a Synchrony respiratory tracking system. Prediction performance of the low-dimensional feature learning

  16. Thermodynamical properties and thermoelastic coupling of complex macroscopic structure

    International Nuclear Information System (INIS)

    Fabbri, M.; Sacripanti, A.

    1996-11-01

    Gross qualitative/quantitative analysis about thermodynamical properties and thermoelastic coupling (or elastocaloric effect) of complex macroscopic structure (running shoes) is performed by infrared camera. The experimental results showed the achievability of a n industrial research project

  17. Significance tests for functional data with complex dependence structure

    KAUST Repository

    Staicu, Ana-Maria; Lahiri, Soumen N.; Carroll, Raymond J.

    2015-01-01

    We propose an L (2)-norm based global testing procedure for the null hypothesis that multiple group mean functions are equal, for functional data with complex dependence structure. Specifically, we consider the setting of functional data with a

  18. Information visualization for the Structural Complexity Management Approach

    OpenAIRE

    Maurer, Maik;Braun, Thomas;Lindemann, Udo

    2017-01-01

    The handling of complexity poses an important challenge and a success factor for product design. A considerable percentage of complexity results from dependencies between system elements – as adaptations to single system elements can cause far-reaching consequences. The Structural Complexity Management (SCM) approach provides a five-step procedure that supports users in the identification, acquisition, analysis and optimization of system dependencies. The approach covers the handling of multi...

  19. Structural design of SBWR reactor building complex using microcomputers

    International Nuclear Information System (INIS)

    Mandagi, K.; Rajagopal, R.S.; Sawhney, P.S.; Gou, P.F.

    1993-01-01

    The design concept of Simplified Boiling Water Reactor (SBWR) plant is based on simplicity and passive features to enhance safety and reliability, improve performance, and increase economic viability. The SBWR utilizes passive systems such as Gravity Driven Core-Cooling System (GDCS) and Passive Containment Cooling System (PCCS). To suit these design features the Reactor Building (RB) complex of the SBWR is configured as an integrated structure consisting of a cylindrical Reinforced Concrete Containment Vessel (RCCV) surrounded by square reinforced concrete safety envelope and outer box structures, all sharing a common reinforced concrete basemat. This paper describes the structural analysis and design aspects of the RB complex. A 3D STARDYNE finite element model has been developed for the structural analysis of the complex using a PC Compaq 486/33L microcomputer. The structural analysis is performed for service and factored load conditions for the applicable loading combinations. The dynamic responses of containment structures due to pool hydrodynamic loads have been calculated by an axisymmetric shell model using COSMOS/M program. The RCCV is designed in accordance with ASME Section 3, Division 2 Code. The rest of the RB which is classified as Seismic Category 1 structure is designed in accordance with the ACI 349 Code. This paper shows that microcomputers can be efficiently used for the analysis and design of large and complex structures such as RCCV and Reactor Building complex. The use of microcomputers can result in significant savings in the computational cost compared with that of mainframe computers

  20. NMR study of structure of lanthanide complexes in solution

    International Nuclear Information System (INIS)

    Choppin, G.R.

    1976-01-01

    The diagnostic value PMR studies of diamagnetic lanthanide complexes to define the nature of the species in the lanthanide-pyruvate system is discussed. The use of NMR spectra of both diamagnetic and paramagnetic lanthanide complexes to obtain detailed structural information is reviewed

  1. Evidence of low dimensional chaos in renal blood flow control in genetic and experimental hypertension

    Science.gov (United States)

    Yip, K.-P.; Marsh, D. J.; Holstein-Rathlou, N.-H.

    1995-01-01

    We applied a surrogate data technique to test for nonlinear structure in spontaneous fluctuations of hydrostatic pressure in renal tubules of hypertensive rats. Tubular pressure oscillates at 0.03-0.05 Hz in animals with normal blood pressure, but the fluctuations become irregular with chronic hypertension. Using time series from rats with hypertension we produced surrogate data sets to test whether they represent linearly correlated noise or ‘static’ nonlinear transforms of a linear stochastic process. The correlation dimension and the forecasting error were used as discriminating statistics to compare surrogate with experimental data. The results show that the original experimental time series can be distinguished from both linearly and static nonlinearly correlated noise, indicating that the nonlinear behavior is due to the intrinsic dynamics of the system. Together with other evidence this strongly suggests that a low dimensional chaotic attractor governs renal hemodynamics in hypertension. This appears to be the first demonstration of a transition to chaotic dynamics in an integrated physiological control system occurring in association with a pathological condition.

  2. Low-Dimensional-Networked Metal Halide Perovskites: The Next Big Thing

    KAUST Repository

    Saidaminov, Makhsud I.

    2017-03-03

    Low-dimensional-networked (low-DN) perovskite derivatives are bulk quantum materials in which charge carriers are localized within ordered metal halide sheets, rods, or clusters that are separated by cationic lattices. After two decades of hibernation, this class of semiconductors reemerged in the past two years, largely catalyzed by the interest in alternative, more stable absorbers to CH3NH3PbI3-type perovskites in photovoltaics. Whether low-DN perovskites will surpass other photovoltaic technologies remains to be seen, but their impressively high photo- and electroluminescence yields have already set new benchmarks in light emission applications. Here we offer our perspective on the most exciting advances in materials design of low-DN perovskites for energy- and optoelectronic-related applications. The next few years will usher in an explosive growth in this tribe of quantum materials, as only a few members have been synthesized, while the potential library of compositions and structures is believed to be much larger and is yet to be discovered.

  3. Crystal structure of the Msx-1 homeodomain/DNA complex.

    Science.gov (United States)

    Hovde, S; Abate-Shen, C; Geiger, J H

    2001-10-09

    The Msx-1 homeodomain protein plays a crucial role in craniofacial, limb, and nervous system development. Homeodomain DNA-binding domains are comprised of 60 amino acids that show a high degree of evolutionary conservation. We have determined the structure of the Msx-1 homeodomain complexed to DNA at 2.2 A resolution. The structure has an unusually well-ordered N-terminal arm with a unique trajectory across the minor groove of the DNA. DNA specificity conferred by bases flanking the core TAAT sequence is explained by well ordered water-mediated interactions at Q50. Most interactions seen at the TAAT sequence are typical of the interactions seen in other homeodomain structures. Comparison of the Msx-1-HD structure to all other high resolution HD-DNA complex structures indicate a remarkably well-conserved sphere of hydration between the DNA and protein in these complexes.

  4. Compact complex surfaces with geometric structures related to split quaternions

    International Nuclear Information System (INIS)

    Davidov, Johann; Grantcharov, Gueo; Mushkarov, Oleg; Yotov, Miroslav

    2012-01-01

    We study the problem of existence of geometric structures on compact complex surfaces that are related to split quaternions. These structures, called para-hypercomplex, para-hyperhermitian and para-hyperkähler, are analogs of the hypercomplex, hyperhermitian and hyperkähler structures in the definite case. We show that a compact 4-manifold carries a para-hyperkähler structure iff it has a metric of split signature together with two parallel, null, orthogonal, pointwise linearly independent vector fields. Every compact complex surface admitting a para-hyperhermitian structure has vanishing first Chern class and we show that, unlike the definite case, many of these surfaces carry infinite-dimensional families of such structures. We provide also compact examples of complex surfaces with para-hyperhermitian structures which are not locally conformally para-hyperkähler. Finally, we discuss the problem of non-existence of para-hyperhermitian structures on Inoue surfaces of type S 0 and provide a list of compact complex surfaces which could carry para-hypercomplex structures.

  5. Engineering Low Dimensional Materials with van der Waals Interaction

    Science.gov (United States)

    Jin, Chenhao

    Two-dimensional van der Waals materials grow into a hot and big field in condensed matter physics in the past decade. One particularly intriguing thing is the possibility to stack different layers together as one wish, like playing a Lego game, which can create artificial structures that do not exist in nature. These new structures can enable rich new physics from interlayer interaction: The interaction is strong, because in low-dimension materials electrons are exposed to the interface and are susceptible to other layers; and the screening of interaction is less prominent. The consequence is rich, not only from the extensive list of two-dimensional materials available nowadays, but also from the freedom of interlayer configuration, such as displacement and twist angle, which creates a gigantic parameter space to play with. On the other hand, however, the huge parameter space sometimes can make it challenging to describe consistently with a single picture. For example, the large periodicity or even incommensurability in van der Waals systems creates difficulty in using periodic boundary condition. Worse still, the huge superlattice unit cell and overwhelming computational efforts involved to some extent prevent the establishment of a simple physical picture to understand the evolution of system properties in the parameter space of interlayer configuration. In the first part of the dissertation, I will focus on classification of the huge parameter space into subspaces, and introduce suitable theoretical approaches for each subspace. For each approach, I will discuss its validity, limitation, general solution, as well as a specific example of application demonstrating how one can obtain the most important effects of interlayer interaction with little computation efforts. Combining all the approaches introduced will provide an analytic solution to cover majority of the parameter space, which will be very helpful in understanding the intuitive physical picture behind

  6. Investigation of advanced materials based on low-dimensional systems

    Energy Technology Data Exchange (ETDEWEB)

    Babenkov, Sergey

    2016-11-15

    In the framework of this thesis, a new end-station dedicated for dynamic-XPS measurements is created. The end-station is based on a new hemispherical electron spectrometer Argus which is equipped with a high speed detection system. In combination with the high brilliance XUV beamline P04 at PETRA III it provides users a unique tool for fast (down to 0.1 s/spectrum) and detailed investigations compared to existing XPS devices at other synchrotrons. This end-station is integrated into beamline P04 and available for users. During this research work it was widely used for fabrication of samples (Ar{sup +} sputtering, sample heating, film growth etc) and investigation of their properties by means of dynamic-XPS. Using several methods, the atomic and electronic structure of graphene grown on technically relevant substrates of cubic-SiC(001)/Si(001) (''on-axis'' and ''vicinal'') was investigated. We have shown a way to control the number of graphene layers by real-time photoemission measurements during preparation procedure. Using this approach, we have synthesized several samples with different numbers of graphene layers. Consequent atomically resolved STM studies prove the synthesis of a uniform, millimeter-scale graphene overlayer. At the same time, the graphene overlayer possesses rippled morphology and consists of large amount of domain boundaries. Directions of domain boundaries coincide with the directions of carbon atomic chains which were fabricated prior to graphene synthesis on the SiC(001)-c(2 x 2) surface reconstruction. Further, using vicinal-SiC, we synthesized Bernal-stacked trilayer graphene with self-aligned periodic nanodomain boundaries. We proposed a simple method to achieve a current On-Off ratio of 104 by opening a transport gap in Bernal-stacked trilayer graphene. Our low-temperature transport measurements clearly demonstrate that the self-aligned periodic NBs can induce a charge transport gap greater than 1

  7. Investigation of advanced materials based on low-dimensional systems

    International Nuclear Information System (INIS)

    Babenkov, Sergey

    2016-11-01

    In the framework of this thesis, a new end-station dedicated for dynamic-XPS measurements is created. The end-station is based on a new hemispherical electron spectrometer Argus which is equipped with a high speed detection system. In combination with the high brilliance XUV beamline P04 at PETRA III it provides users a unique tool for fast (down to 0.1 s/spectrum) and detailed investigations compared to existing XPS devices at other synchrotrons. This end-station is integrated into beamline P04 and available for users. During this research work it was widely used for fabrication of samples (Ar"+ sputtering, sample heating, film growth etc) and investigation of their properties by means of dynamic-XPS. Using several methods, the atomic and electronic structure of graphene grown on technically relevant substrates of cubic-SiC(001)/Si(001) (''on-axis'' and ''vicinal'') was investigated. We have shown a way to control the number of graphene layers by real-time photoemission measurements during preparation procedure. Using this approach, we have synthesized several samples with different numbers of graphene layers. Consequent atomically resolved STM studies prove the synthesis of a uniform, millimeter-scale graphene overlayer. At the same time, the graphene overlayer possesses rippled morphology and consists of large amount of domain boundaries. Directions of domain boundaries coincide with the directions of carbon atomic chains which were fabricated prior to graphene synthesis on the SiC(001)-c(2 x 2) surface reconstruction. Further, using vicinal-SiC, we synthesized Bernal-stacked trilayer graphene with self-aligned periodic nanodomain boundaries. We proposed a simple method to achieve a current On-Off ratio of 104 by opening a transport gap in Bernal-stacked trilayer graphene. Our low-temperature transport measurements clearly demonstrate that the self-aligned periodic NBs can induce a charge transport gap greater than 1.3 eV. More remarkably, the transport gap of

  8. Vibrational spectroscopy and structural analysis of complex uranium compounds (review)

    International Nuclear Information System (INIS)

    Umreiko, D.S.; Nikanovich, M.V.

    1985-01-01

    The paper reports on the combined application of experimental and theoretical methods of vibrational spectroscopy together with low-temperature luminescence data to determine the characteristic features of the formation and structure of complex systems, not only containing ligands directly coordinated to the CA uranium, but also associated with the extraspherical polyatomic electrically charged particles: organic cations. These include uranyl complexes and heterocyclical amines. Studied here were compounds of tetra-halouranylates with pyridine and its derivates, as well as dipyridyl, quinoline and phenanthroline. Structural schemes are also proposed for other uranyl complexes with protonated heterocyclical amines with a more complicated composition, which correctly reflect their spectroscopic properties

  9. The evolution of cerebellum structure correlates with nest complexity.

    Science.gov (United States)

    Hall, Zachary J; Street, Sally E; Healy, Susan D

    2013-01-01

    Across the brains of different bird species, the cerebellum varies greatly in the amount of surface folding (foliation). The degree of cerebellar foliation is thought to correlate positively with the processing capacity of the cerebellum, supporting complex motor abilities, particularly manipulative skills. Here, we tested this hypothesis by investigating the relationship between cerebellar foliation and species-typical nest structure in birds. Increasing complexity of nest structure is a measure of a bird's ability to manipulate nesting material into the required shape. Consistent with our hypothesis, avian cerebellar foliation increases as the complexity of the nest built increases, setting the scene for the exploration of nest building at the neural level.

  10. Photonic crystals, light manipulation, and imaging in complex nematic structures

    Science.gov (United States)

    Ravnik, Miha; Å timulak, Mitja; Mur, Urban; Čančula, Miha; Čopar, Simon; Žumer, Slobodan

    2016-03-01

    Three selected approaches for manipulation of light by complex nematic colloidal and non-colloidal structures are presented using different own custom developed theoretical and modelling approaches. Photonic crystals bands of distorted cholesteric liquid crystal helix and of nematic colloidal opals are presented, also revealing distinct photonic modes and density of states. Light propagation along half-integer nematic disclinations is shown with changes in the light polarization of various winding numbers. As third, simulated light transmission polarization micrographs of nematic torons are shown, offering a new insight into the complex structure characterization. Finally, this work is a contribution towards using complex soft matter in optics and photonics for advanced light manipulation.

  11. Structuring and assessing large and complex decision problems using MCDA

    DEFF Research Database (Denmark)

    Barfod, Michael Bruhn

    This paper presents an approach for the structuring and assessing of large and complex decision problems using multi-criteria decision analysis (MCDA). The MCDA problem is structured in a decision tree and assessed using the REMBRANDT technique featuring a procedure for limiting the number of pair...

  12. Muon studies of low-dimensional solid state systems

    International Nuclear Information System (INIS)

    Jestaedt, T.

    1999-04-01

    This thesis concerns the use of the technique of μSR, an abbreviation which stands for three separate types of experiments: muon spin rotation, muon spin relaxation and muon spin resonance. The experiments presented here were performed on beamlines at the ISIS facility at the Rutherford Appleton Laboratory (UK) and at the Paul Scherrer Institut (Villigen, Switzerland). The systems studied are linked by the common theme of reduced dimensionality. Results of μSR measurements on La 2-x Sr x NiO 4+δ (nickelates) are presented. In these systems the lattice constants are much smaller in two of the dimensions as compared to the third, leading to two dimensional magnetism. Earlier experiments using techniques other than μSR concentrated mainly on materials with x = 0 and δ ≠ 0. The work that I describe on La 2-x Sr x NiO 4+δ shows that, there are interesting magnetic features as a function of strontium doping, and the details of this dependence are examined. In each of the samples oscillations of the muon spin polarization were observed below a sample dependent temperature, showing that low temperature magnetic order occurs. μSR is also used to study Sr 2 LnMn 2 O 7 (the Ruddlesden- Popper phases), where Ln are various ions of the lanthanide series. These manganates have a layered structure, leading to a reduced dimensionality as compared to the related perovskite compounds of the MnO 3 series. Like the doped MnO 3 compounds, some of the Ruddlesden-Popper phases exhibit colossal magnetoresistance (CMR), all effect which initially stirred interest in the MnO 3 systems. In contrast to the MnO 3 systems, the relevant Mn 2 O 7 materials show this CMR effect over an extended temperature range. The μSR work is consistent with the existence of magnetic clusters in some of the Mn 2 O 7 materials and these clusters appear to be associated with the observation of CMR. The compound CaV 4 O 9 is the first known two-dimensional compound to exhibit a spin-gap and the effects

  13. Recent Progress in Synthesis and Application of Low-Dimensional Silicon Based Anode Material for Lithium Ion Battery

    Directory of Open Access Journals (Sweden)

    Yuandong Sun

    2017-01-01

    Full Text Available Silicon is regarded as the next generation anode material for LIBs with its ultra-high theoretical capacity and abundance. Nevertheless, the severe capacity degradation resulting from the huge volume change and accumulative solid-electrolyte interphase (SEI formation hinders the silicon based anode material for further practical applications. Hence, a variety of methods have been applied to enhance electrochemical performances in terms of the electrochemical stability and rate performance of the silicon anodes such as designing nanostructured Si, combining with carbonaceous material, exploring multifunctional polymer binders, and developing artificial SEI layers. Silicon anodes with low-dimensional structures (0D, 1D, and 2D, compared with bulky silicon anodes, are strongly believed to have several advanced characteristics including larger surface area, fast electron transfer, and shortened lithium diffusion pathway as well as better accommodation with volume changes, which leads to improved electrochemical behaviors. In this review, recent progress of silicon anode synthesis methodologies generating low-dimensional structures for lithium ion batteries (LIBs applications is listed and discussed.

  14. Solution structure of the luzopeptin-DNA complex

    International Nuclear Information System (INIS)

    Zhang, Xiaolu; Patel, D.J.

    1991-01-01

    The luzopeptin-d(C-A-T-G) complex (1 drug/duplex) has been generated in aqueous solution and its structure characterized by a combined application of two-dimensional NMR experiments and molecular dynamics calculations. Once equivalent of luzopeptin binds to the self-complementary tetranucleotide duplex with the 2-fold symmetry of the antitumor agent and the DNA oligomer retained on complex formation. The authors have assigned the exchangeable and nonexchangeable proton resonances of luzopeptin and the d(C-A-T-G) duplex in the complex and identified the intermolecular proton-proton NOEs that define the alignment of the antitumor agent at its binding site in duplex DNA. The analysis was greatly aided by a large number of intermolecular NOEs involving exchangeable protons on both the luzopeptin and the DNA in the complex. The formation of cis peptide bonds for luzopeptin in the complex results in an increased separation of the long sides of the rectangular cyclic depsipeptide backbone and reorients in the glycine amide proton so that it can form an intermolecular hydrogen bond with the 2-carbonyl of T3 in the complex. This observation explains, in part, the requirement for Watson-Crick A·T pairs to be sandwiched between the quinolines at the bisintercalation site in the luzopeptin-DNA complex. The NMR studies on the luzopeptin-d(C-A-T-G) complex unequivocally establish that antitumor agents can undergo conformational transitions on complex formation with DNA, and it is the conformation of the drug in the complex that should serve as the starting point for drug design studies. The above structural details on the solution structure of the luzopeptin-DNA complex also explain the sequence selectivity of luzopeptin for bisintercalation at d(C-A)·d(T-G) steps in the d(C-A-T-G) duplex in solution

  15. A new entropy based method for computing software structural complexity

    CERN Document Server

    Roca, J L

    2002-01-01

    In this paper a new methodology for the evaluation of software structural complexity is described. It is based on the entropy evaluation of the random uniform response function associated with the so called software characteristic function SCF. The behavior of the SCF with the different software structures and their relationship with the number of inherent errors is investigated. It is also investigated how the entropy concept can be used to evaluate the complexity of a software structure considering the SCF as a canonical representation of the graph associated with the control flow diagram. The functions, parameters and algorithms that allow to carry out this evaluation are also introduced. After this analytic phase follows the experimental phase, verifying the consistency of the proposed metric and their boundary conditions. The conclusion is that the degree of software structural complexity can be measured as the entropy of the random uniform response function of the SCF. That entropy is in direct relation...

  16. Complex-Dynamic Cosmology and Emergent World Structure

    OpenAIRE

    Kirilyuk, Andrei P.

    2004-01-01

    Universe structure emerges in the unreduced, complex-dynamic interaction process with the simplest initial configuration (two attracting homogeneous fields, quant-ph/9902015). The unreduced interaction analysis gives intrinsically creative cosmology, describing the real, explicitly emerging world structure with dynamic randomness on each scale. Without imposing any postulates or entities, we obtain physically real space, time, elementary particles with their detailed structure and intrinsic p...

  17. Structure of a stacked anthraquinone–DNA complex

    Science.gov (United States)

    De Luchi, Daniela; Usón, Isabel; Wright, Glenford; Gouyette, Catherine; Subirana, Juan A.

    2010-01-01

    The crystal structure of the telomeric sequence d(UBrAGG) interacting with an anthraquinone derivative has been solved by MAD. In all previously studied complexes of intercalating drugs, the drug is usually sandwiched between two DNA base pairs. Instead, the present structure looks like a crystal of stacked anthraquinone molecules in which isolated base pairs are intercalated. Unusual base pairs are present in the structure, such as G·G and A·UBr reverse Watson–Crick base pairs. PMID:20823516

  18. New developments in the theoretical treatment of low dimensional strongly correlated systems.

    Science.gov (United States)

    James, Andrew J A; Konik, Robert M; Lecheminant, Philippe; Robinson, Neil; Tsvelik, Alexei M

    2017-10-09

    We review two important non-perturbative approaches for extracting the physics of low- dimensional strongly correlated quantum systems. Firstly, we start by providing a comprehensive review of non-Abelian bosonization. This includes an introduction to the basic elements of confor- mal field theory as applied to systems with a current algebra, and we orient the reader by presenting a number of applications of non-Abelian bosonization to models with large symmetries. We then tie this technique into recent advances in the ability of cold atomic systems to realize complex symme- tries. Secondly, we discuss truncated spectrum methods for the numerical study of systems in one and two dimensions. For one-dimensional systems we provide the reader with considerable insight into the methodology by reviewing canonical applications of the technique to the Ising model (and its variants) and the sine-Gordon model. Following this we review recent work on the development of renormalization groups, both numerical and analytical, that alleviate the effects of truncating the spectrum. Using these technologies, we consider a number of applications to one-dimensional systems: properties of carbon nanotubes, quenches in the Lieb-Liniger model, 1+1D quantum chro- modynamics, as well as Landau-Ginzburg theories. In the final part we move our attention to consider truncated spectrum methods applied to two-dimensional systems. This involves combining truncated spectrum methods with matrix product state algorithms. We describe applications of this method to two-dimensional systems of free fermions and the quantum Ising model, including their non-equilibrium dynamics. © 2017 IOP Publishing Ltd.

  19. A musculoskeletal model of human locomotion driven by a low dimensional set of impulsive excitation primitives.

    Science.gov (United States)

    Sartori, Massimo; Gizzi, Leonardo; Lloyd, David G; Farina, Dario

    2013-01-01

    Human locomotion has been described as being generated by an impulsive (burst-like) excitation of groups of musculotendon units, with timing dependent on the biomechanical goal of the task. Despite this view being supported by many experimental observations on specific locomotion tasks, it is still unknown if the same impulsive controller (i.e., a low-dimensional set of time-delayed excitastion primitives) can be used as input drive for large musculoskeletal models across different human locomotion tasks. For this purpose, we extracted, with non-negative matrix factorization, five non-negative factors from a large sample of muscle electromyograms in two healthy subjects during four motor tasks. These included walking, running, sidestepping, and crossover cutting maneuvers. The extracted non-negative factors were then averaged and parameterized to obtain task-generic Gaussian-shaped impulsive excitation curves or primitives. These were used to drive a subject-specific musculoskeletal model of the human lower extremity. Results showed that the same set of five impulsive excitation primitives could be used to predict the dynamics of 34 musculotendon units and the resulting hip, knee and ankle joint moments (i.e., NRMSE = 0.18 ± 0.08, and R (2) = 0.73 ± 0.22 across all tasks and subjects) without substantial loss of accuracy with respect to using experimental electromyograms (i.e., NRMSE = 0.16 ± 0.07, and R (2) = 0.78 ± 0.18 across all tasks and subjects). Results support the hypothesis that biomechanically different motor tasks might share similar neuromuscular control strategies. This might have implications in neurorehabilitation technologies such as human-machine interfaces for the torque-driven, proportional control of powered prostheses and orthoses. In this, device control commands (i.e., predicted joint torque) could be derived without direct experimental data but relying on simple parameterized Gaussian-shaped curves, thus decreasing the input drive

  20. Structural characterization of the Actinides (III) and (IV) - DOTA complexes

    International Nuclear Information System (INIS)

    Audras, Matthieu

    2014-01-01

    The polyamino-carboxylate anions have been identified as compounds of interest in the operations of actinide separation, in actinide migration in the environment and in human radio-toxicology. The structural characterization of complexes formed between actinides and polyamino-carboxylates ligands is essential for a better understanding of actinide-ligands interactions. Among the polyamino-carboxylate anions, the DOTA ligand (1,4,7,10-tetraaza-cyclododecane tetraacetic acid) is described as a very strong complexing agent of the lanthanides(III), but has been little studied with actinides. The objective of this thesis is to describe the complexes formed between the actinides (III) and (IV) and the DOTA ligand, and compare them with the lanthanide complexes. For this, an approach has been introduced to characterize the complexes by complementary analytical techniques (spectrophotometry, electro-spray ionization mass spectrometry, NMR, EXAFS, electrochemistry), but also by calculations of theoretical chemistry to help the interpretation of the experimental data. The formation of a 1:1 complex is observed with the actinides(III) (plutonium and americium) as for lanthanides(III): rapid formation of intermediate species which evolves slowly towards the formation of a limit complex. Within this complex, the cation is located inside the cavity formed by the ligand. Four nitrogen atoms and four oxygen atoms from the carboxylate functions are involved in the coordination sphere of the cation. However, differences were observed in the bond lengths formed between the cation and the nitrogen atoms (the bonds are somewhat shorter in the case of actinide complexes) as well as the complexation kinetics, which is slightly faster for the actinides(III) than for lanthanide(III) ions of equivalent radius. The same behavior was observed in solution upon complexation of actinides(IV) (uranium, plutonium and neptunium): slow formation of a 1:1 complex (actinide(IV):ligand) in wherein the

  1. Low-dimensional modeling of a driven cavity flow with two free parameters

    DEFF Research Database (Denmark)

    Jørgensen, Bo Hoffmann; Sørensen, Jens Nørkær; Brøns, Morten

    2003-01-01

    . By carrying out such a procedure one obtains a low-dimensional model consisting of a reduced set of Ordinary Differential Equations (ODEs) which models the original equations. A technique called Sequential Proper Orthogonal Decomposition (SPOD) is developed to perform decompositions suitable for low...... parameters to appear in the inhomogeneous boundary conditions without the addition of any constraints. This is necessary because both the driving lid and the rotating rod are controlled simultaneously. Apparently, the results reported for this model are the first to be obtained for a low-dimensional model...

  2. A New Generation of Luminescent Materials Based on Low-Dimensional Perovskites

    KAUST Repository

    Pan, Jun

    2017-06-02

    Low-dimensional perovskites with high luminescence properties are promising materials for optoelectronic applications. In this article, properties of two emerging types of low-dimensional perovskites are discussed, including perovskite quantum dots CsPbX3 (X = Cl, Br or I) and zero-dimensional perovskite Cs4PbBr6. Moreover, their application for light down conversion in LCD backlighting systems and in visible light communication are also presented. With their superior optical properties, we believe that further development of these materials will potentially open more prospective applications, especially for optoelectronics devices.

  3. Lack of evidence for low-dimensional chaos in heart rate variability

    DEFF Research Database (Denmark)

    Kanters, J K; Holstein-Rathlou, N H; Agner, E

    1994-01-01

    INTRODUCTION: The term chaos is used to describe erratic or apparently random time-dependent behavior in deterministic systems. It has been suggested that the variability observed in the normal heart rate may be due to chaos, but this question has not been settled. METHODS AND RESULTS: Heart rate...... in the experimental data, but the prediction error as a function of the prediction length increased at a slower rate than characteristic of a low-dimensional chaotic system. CONCLUSION: There is no evidence for low-dimensional chaos in the time series of RR intervals from healthy human subjects. However, nonlinear...

  4. Low-dimensionality and predictability of solar wind and global magnetosphere during magnetic storms

    OpenAIRE

    Zivkovic, Tatjana; Rypdal, Kristoffer

    2011-01-01

    This article is part of Tatjana Živkovics' doctoral thesis. Available in Munin at http://hdl.handle.net/10037/3231 The storm index SYM-H, the solar wind velocity v, and interplanetary magnetic field Bz show no signatures of low-dimensional dynamics in quiet periods, but tests for determinism in the time series indicate that SYM-H exhibits a significant low-dimensional component during storm time, suggesting that self-organization takes place during magnetic storms. Even though our analysis...

  5. Effective method for construction of low-dimensional models for heat transfer process

    Energy Technology Data Exchange (ETDEWEB)

    Blinov, D.G.; Prokopov, V.G.; Sherenkovskii, Y.V.; Fialko, N.M.; Yurchuk, V.L. [National Academy of Sciences of Ukraine, Kiev (Ukraine). Inst. of Engineering Thermophysics

    2004-12-01

    A low-dimensional model based on the method of proper orthogonal decomposition (POD) and the method of polyargumental systems (MPS) for thermal conductivity problems with strongly localized source of heat has been presented. The key aspect of these methods is that they enable to avoid weak points of other projection methods, which consists in a priori choice of basis functions. It enables us to use the MPS method and the POD method as convenient means to construct low-dimensional models of heat and mass transfer problems. (Author)

  6. Information structure and reference tracking in complex sentences

    CERN Document Server

    Gijn, Rik van; Matic, Dejan

    2014-01-01

    This paper discusses argument marking and reference tracking in Mekens complex clauses and their correlation to information structure. The distribution of pronominal arguments in Mekens simple clauses follows an absolutive pattern with main verbs. Complex clauses maintain the morphological absolutive argument marking, but show a nominative pattern with respect to argument reference tracking, since transitive and intransitive subjects function as syntactic pivots. The language extends the use of argument-marking verb morphology to control the reference of discourse participants across clauses.

  7. A structurally characterized organometallic plutonium(IV) complex

    Energy Technology Data Exchange (ETDEWEB)

    Apostolidis, Christos; Walter, Olaf [European Commission, Joint Research Centre, Directorate G - Nuclear Safety and Security, Karlsruhe (Germany); Vogt, Jochen; Liebing, Phil; Edelmann, Frank T. [Chemisches Institut, Otto-von-Guericke-Universitaet Magdeburg (Germany); Maron, Laurent [Laboratoire de Physique et Chimie des Nanoobjets (LPCNO), Universite de Toulouse/INSA/CNRS (UMR5215), Toulouse (France)

    2017-04-24

    The blood-red plutonocene complex Pu(1,3-COT'')(1,4-COT'') (4; COT''=η{sup 8}-bis(trimethylsilyl)cyclooctatetraenyl) has been synthesized by oxidation of the anionic sandwich complex Li[Pu(1,4-COT''){sub 2}] (3) with anhydrous cobalt(II) chloride. The first crystal structure determination of an organoplutonium(IV) complex revealed an asymmetric sandwich structure for 4 where one COT'' ring is 1,3-substituted while the other retains the original 1,4-substitution pattern. The electronic structure of 4 has been elucidated by a computational study, revealing a probable cause for the unexpected silyl group migration. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  8. Uranium complexes with macrosyclic polyethers. Synthesis and structural chemical analysis

    International Nuclear Information System (INIS)

    Elbasyouny, A.

    1983-01-01

    This dissertation reports about studies on the chemical coordination behaviour of uranium of oxidation stages IV and VI with regard to twelve different macrocyclic ligands. For the preparation of the complexes, for every system a different method has been developed. The elementary analysis of the various complexes including the uranium had been done by X-ray fluorescence analysis, and the structural characterization proceeded via vibrational, uv-vis and emission spectroscopy as well as 1 H-NMR and 13 C-spin-lattice relaxation time studies. Conformational analysis of the polyethers used allowed the structural changes in the complexes to be observed. The structural analysis of the hydrous uranium VI crown ether complexes yielded information of characteristic features of these types of complexes. The first coordination sphere of the uranyl ion with covalently bonded anion remains unchanged. As to the water content, there is a certain range. Depending upon the solvent used, the complexes have two or four H 2 O molecules per formula unit. (orig./EF) [de

  9. Computational RNA secondary structure design: empirical complexity and improved methods

    Directory of Open Access Journals (Sweden)

    Condon Anne

    2007-01-01

    Full Text Available Abstract Background We investigate the empirical complexity of the RNA secondary structure design problem, that is, the scaling of the typical difficulty of the design task for various classes of RNA structures as the size of the target structure is increased. The purpose of this work is to understand better the factors that make RNA structures hard to design for existing, high-performance algorithms. Such understanding provides the basis for improving the performance of one of the best algorithms for this problem, RNA-SSD, and for characterising its limitations. Results To gain insights into the practical complexity of the problem, we present a scaling analysis on random and biologically motivated structures using an improved version of the RNA-SSD algorithm, and also the RNAinverse algorithm from the Vienna package. Since primary structure constraints are relevant for designing RNA structures, we also investigate the correlation between the number and the location of the primary structure constraints when designing structures and the performance of the RNA-SSD algorithm. The scaling analysis on random and biologically motivated structures supports the hypothesis that the running time of both algorithms scales polynomially with the size of the structure. We also found that the algorithms are in general faster when constraints are placed only on paired bases in the structure. Furthermore, we prove that, according to the standard thermodynamic model, for some structures that the RNA-SSD algorithm was unable to design, there exists no sequence whose minimum free energy structure is the target structure. Conclusion Our analysis helps to better understand the strengths and limitations of both the RNA-SSD and RNAinverse algorithms, and suggests ways in which the performance of these algorithms can be further improved.

  10. Factors influencing efficient structure of fuel and energy complex

    Science.gov (United States)

    Sidorova, N. G.; Novikova, S. A.

    2017-10-01

    The development of the Russian fuel-energy complex is a priority for the national economic policy, and the Far East is a link between Russia and the Asia-Pacific region. Large-scale engineering of numerous resources of the Far East will force industrial development, increase living standard and strengthen Russia’s position in the global energy market. So, revealing the factors which influence rational structure of the fuel-energy complex is very urgent nowadays. With the use of depth analysis of development tendencies of the complex and its problems the authors show ways of its efficiency improvement.

  11. Structural insight into the UNC-45–myosin complex

    DEFF Research Database (Denmark)

    Fratev, Filip; Jonsdottir, Svava Osk; Pajeva, Ilza

    2013-01-01

    The UNC-45 chaperone protein interacts with and affects the folding, stability, and the ATPase activity of myosins. It plays a critical role in the cardiomyopathy development and in the breast cancer tumor growth. Here we propose the first structural model of the UNC-45–myosin complex using various...... is mainly stabilized by electrostatic interactions. Remarkably, the contact surface area is similar to that of the myosinactin complex. A significant interspecies difference in the myosin binding epitope is observed. Our results reveal the structural basis of MYH7 exons 15–16 hypertrophic cardiomyopathy...... mutations and provide directions for drug targeting. © 2013 Wiley Periodicals, Inc....

  12. Solving complex and disordered surface structures with electron diffraction

    International Nuclear Information System (INIS)

    Van Hove, M.A.

    1987-10-01

    The past of surface structure determination with low-energy electron diffraction (LEED) will be briefly reviewed, setting the stage for a discussion of recent and future developments. The aim of these developments is to solve complex and disordered surface structures. Some efficient solutions to the theoretical and experimental problems will be presented. Since the theoretical problems dominate, the emphasis will be on theoretical approaches to the calculation of the multiple scattering of electrons through complex and disordered surfaces. 49 refs., 13 figs., 1 tab

  13. The complex band structure for armchair graphene nanoribbons

    International Nuclear Information System (INIS)

    Zhang Liu-Jun; Xia Tong-Sheng

    2010-01-01

    Using a tight binding transfer matrix method, we calculate the complex band structure of armchair graphene nanoribbons. The real part of the complex band structure calculated by the transfer matrix method fits well with the bulk band structure calculated by a Hermitian matrix. The complex band structure gives extra information on carrier's decay behaviour. The imaginary loop connects the conduction and valence band, and can profoundly affect the characteristics of nanoscale electronic device made with graphene nanoribbons. In this work, the complex band structure calculation includes not only the first nearest neighbour interaction, but also the effects of edge bond relaxation and the third nearest neighbour interaction. The band gap is classified into three classes. Due to the edge bond relaxation and the third nearest neighbour interaction term, it opens a band gap for N = 3M − 1. The band gap is almost unchanged for N = 3M + 1, but decreased for N = 3M. The maximum imaginary wave vector length provides additional information about the electrical characteristics of graphene nanoribbons, and is also classified into three classes

  14. On dependence of stability of lanthanum complexes with aminopolycarboxylic acids on the complex structure

    International Nuclear Information System (INIS)

    Poluehktov, N.S.; Meshkova, S.B.; Danilkovich, M.M.; Topilova, Z.M.

    1985-01-01

    Regularities in changes of stability constants of lanthanum complexes with aminopolycarboxylic acids (APA) versus their structure are studied, The stability of lathanum-APA complexes depends mainly on the number of carboxyl groups in a ligand molecule. At that, the highest stability constant is characteristic of a complex with a ligand, containing 3 nitrogen atoms and 5 carboxyl groups, in the presenoe of which the lanthanum ion coordination sphere gets satupated. The oxyethy group introduction into a ligand molecule also improves the lanthanum complex stability but to a lesser degree than during the introduction of a carboxyl group. The number of nitrogen atoms in a ligand polecule affects insignificantly the complex stability constant value, and the elongation of a chain of CH 2 groups, separating nitrogen atoms, reduces the constant to a -0.6 power

  15. ICTP Summer Course on Low-Dimensional Quantum Field Theories for Condensed Matter Physicists

    CERN Document Server

    Morandi, G; Lu, Y

    1995-01-01

    This volume contains a set of pedagogical reviews covering the most recent applications of low-dimensional quantum field theory in condensed matter physics, written by experts who have made major contributions to this rapidly developing field of research. The main purpose is to introduce active young researchers to new ideas and new techniques which are not covered by the standard textbooks.

  16. Near-Integrability of Low-Dimensional Periodic Klein-Gordon Lattices

    Directory of Open Access Journals (Sweden)

    Ognyan Christov

    2018-01-01

    Full Text Available The low-dimensional periodic Klein-Gordon lattices are studied for integrability. We prove that the periodic lattice with two particles and certain nonlinear potential is nonintegrable. However, in the cases of up to six particles, we prove that their Birkhoff-Gustavson normal forms are integrable, which allows us to apply KAM theory in most cases.

  17. Ultrafast dynamics of confined and localised excitons and biexcitons in low-dimensional semiconductors

    DEFF Research Database (Denmark)

    Hvam, Jørn Märcher; Langbein, Wolfgang; Borri, Paola

    1999-01-01

    Coherent optical spectroscopy in the form of nonlinear transient four-wave mixing (TFWM) and linear resonant Rayleigh scattering (RRS) has been applied to investigate the exciton dynamics of low-dimensional semiconductor heterostructures. The dephasing times of excitons are determined from...

  18. Statistical mechanics of low-dimensional Ginzburg-Landau fields. Some new results

    International Nuclear Information System (INIS)

    Barsan, V.

    1987-08-01

    The Ginzburg-Landau theory for low-dimensional systems is approached using the transfer matrix method. Analitical formulae for the thermodynamical quantities of interest are obtained in the one-dimensional case. An exact expression for the free energy of of a planar array of linear chains is deduced. A good agrement with numerical and experimental data is found.(authors)

  19. Knowledge structures and the acquisition of a complex skill.

    Science.gov (United States)

    Day, E A; Arthur, W; Gettman, D

    2001-10-01

    The purpose of this study was to examine the viability of knowledge structures as an operationalization of learning in the context of a task that required a high degree of skill. Over the course of 3 days, 86 men participated in 9 training sessions and learned a complex video game. At the end of acquisition, participants' knowledge structures were assessed. After a 4-day nonpractice interval, trainees completed tests of skill retention and skill transfer. Findings indicated that the similarity of trainees' knowledge structures to an expert structure was correlated with skill acquisition and was predictive of skill retention and skill transfer. However, the magnitude of these effects was dependent on the method used to derive the expert referent structure. Moreover, knowledge structures mediated the relationship between general cognitive ability and skill-based performance.

  20. Hybrid logic on linear structures: expressivity and complexity

    NARCIS (Netherlands)

    Franceschet, M.; de Rijke, M.; Schlingoff, B.-H.

    2003-01-01

    We investigate expressivity and complexity of hybrid logics on linear structures. Hybrid logics are an enrichment of modal logics with certain first-order features which are algorithmically well behaved. Therefore, they are well suited for the specification of certain properties of computational

  1. Complex Colloidal Structures by Self-assembly in Electric Fields

    NARCIS (Netherlands)

    Vutukuri, H.R.

    2012-01-01

    The central theme of this thesis is exploiting the directed self-assembly of both isotropic and anisotropic colloidal particles to achieve the fabrication of one-, two-, and three-dimensional complex colloidal structures using external electric fields and/or a simple in situ thermal annealing

  2. Structure and function of the spermathecal complex in the ...

    Indian Academy of Sciences (India)

    Unknown

    sandfly are compared with those of other insect species. ... Psychodidae): I. Ultrastructure and histology; J. Biosci. ... of P. papatasi, which was maintained at 26°C and 75% .... bular, 1 µm wide structure runs in a zig-zag course from ... Figure 3. (A) SEM of the isolated spermathecal complex. The spermathecae (SP) are.

  3. Organizational Structure in the Delivery of Complex Services.

    Science.gov (United States)

    Checkland, Beth Young

    1984-01-01

    Essential features of the absolute bureaucracy and the organic structure are outlined and related to intrinsic requirements for the provision of complex services such as teaching and counselling. The two organizational patterns are examined in terms of influence relationships, plasticity, and administrators' assumptions. (TE)

  4. Structure and composition of synaptonemal complexes, isolated from rat spermatocytes

    NARCIS (Netherlands)

    Heyting, C.; Dietrich, A. J.; Redeker, E. J.; Vink, A. C.

    1985-01-01

    Synaptonemal complexes (SCs) (structures involved in chromosome pairing during meiosis) were isolated and purified from rat spermatocytes for the purpose of biochemical and morphological analysis. Spermatocytes were lysed in a medium, containing Triton X-100, EDTA and DTT; the resulting swollen

  5. Classification of smooth structures on a homotopy complex ...

    Indian Academy of Sciences (India)

    Abstract. We classify, up to diffeomorphism, all closed smooth manifolds homeo- morphic to the complex projective n-space CPn, where n = 3 and 4. Let M2n be a closed smooth 2n-manifold homotopy equivalent to CPn. We show that, up to diffeo- morphism, M6 has a unique differentiable structure and M8 has at most two ...

  6. Classification of smooth structures on a homotopy complex ...

    Indian Academy of Sciences (India)

    We classify, up to diffeomorphism, all closed smooth manifolds homeomorphic to the complex projective n -space C P n , where n = 3 and 4. Let M 2 n be a closed smooth 2 n -manifold homotopy equivalent to C P n . We show that, up to diffeomorphism, M 6 has a unique differentiable structure and M 8 has at most two ...

  7. Modeling Complex Nesting Structures in International Business Research

    DEFF Research Database (Denmark)

    Nielsen, Bo Bernhard; Nielsen, Sabina

    2013-01-01

    hierarchical random coefficient models (RCM) are often used for the analysis of multilevel phenomena, IB issues often result in more complex nested structures. This paper illustrates how cross-nested multilevel modeling allowing for predictor variables and cross-level interactions at multiple (crossed) levels...

  8. Spectral investigation of a complex space charge structure in plasma

    International Nuclear Information System (INIS)

    Gurlui, S.; Dimitriu, D. G.; Ionita, C.; Schrittwieser, R. W.

    2009-01-01

    Complex space charge structures bordered by electrical double layers were spectrally investigated in argon plasma in the domain 400-1000 nm, identifying the lines corresponding to the transitions from different excited states of argon. The electron excitation temperature in the argon atoms was estimated from the spectral lines intensity ratio. (authors)

  9. Structure, Agency, Complexity Theory and Interdisciplinary Research in Education Studies

    Science.gov (United States)

    Smith, John A.

    2013-01-01

    This article argues that Education Studies needs to develop its existing interdisciplinarity understanding of structures and agencies by giving greater attention to the modern process theories of self-organisation in the physical, biological, psychological and social sciences, sometimes given the umbrella term "complexity theory". The…

  10. ELS-LEED-study of low-dimensional plasmons in DySi2 layers and nanowires

    International Nuclear Information System (INIS)

    Rugeramigabo, Eddy Patrick

    2007-01-01

    Low-dimensional dysprosium silicide metal systems grown on Si have been characterized by means of energy loss spectroscopy of low energy electron diffraction. The several silicide phases depending on the growth conditions have been observed. Moreover collective charge excitations were clearly detected and identified as low-dimensional plasmons which have a different dispersion compared to the well known bulk and surface plasmons. Dy-silicide has been grown on Si(111) by means of molecular beam epitaxy. Due to its small lattice mismatch (-0.3%) to Si(111), Dy-silicide grows in epitaxial high quality crystalline layers. In the submonolayer regime, many silicide phases coexist until the silicide coverage approaches 1ML, and shows the characteristic 1 x 1 diffraction pattern with the stoichiometry DySi 2 . With further increasing of the coverage, the silicide turns to the multilayer phase. The collective electronic excitations in the monolayer structure have been found to have a 2D-character. Accordingly the plasmon dispersion reaches zero in the long-wavelength limit (at vanishing wave number q) and shows a √(q) behaviour until it entered the domain of strong damping. When grown on Si (001) the Dy-silicide formed an array of parallel nanowires, in the direction normal to the dimer row direction and their length was limited by the crossing of another nanowire. A structure dependent energy loss was observed: the energy loss were only sufficiently intense when the 7 x 2 reconstruction has formed. An possibility of creating vast area with only parallel nanowires in one direction was performed on vicinal Si(001) with four degree miscut. At the same coverage where the 7 x 2 reconstruction occurs on flat Si(001), it was surprising that, besides the 7 x 2 periodicity, the diffraction pattern revealed a mixture of phases, with periodicities ranging from the 10 x 2 to that of the 7 x 2, which was observed as the limit of shifting reflex positions. We were able to confirm the

  11. Nanofluidic structures with complex three-dimensional surfaces

    International Nuclear Information System (INIS)

    Stavis, Samuel M; Gaitan, Michael; Strychalski, Elizabeth A

    2009-01-01

    Nanofluidic devices have typically explored a design space of patterns limited by a single nanoscale structure depth. A method is presented here for fabricating nanofluidic structures with complex three-dimensional (3D) surfaces, utilizing a single layer of grayscale photolithography and standard integrated circuit manufacturing tools. This method is applied to construct nanofluidic devices with numerous (30) structure depths controlled from ∼10 to ∼620 nm with an average standard deviation of 1 cm. A prototype 3D nanofluidic device is demonstrated that implements size exclusion of rigid nanoparticles and variable nanoscale confinement and deformation of biomolecules.

  12. A new entropy based method for computing software structural complexity

    International Nuclear Information System (INIS)

    Roca, Jose L.

    2002-01-01

    In this paper a new methodology for the evaluation of software structural complexity is described. It is based on the entropy evaluation of the random uniform response function associated with the so called software characteristic function SCF. The behavior of the SCF with the different software structures and their relationship with the number of inherent errors is investigated. It is also investigated how the entropy concept can be used to evaluate the complexity of a software structure considering the SCF as a canonical representation of the graph associated with the control flow diagram. The functions, parameters and algorithms that allow to carry out this evaluation are also introduced. After this analytic phase follows the experimental phase, verifying the consistency of the proposed metric and their boundary conditions. The conclusion is that the degree of software structural complexity can be measured as the entropy of the random uniform response function of the SCF. That entropy is in direct relationship with the number of inherent software errors and it implies a basic hazard failure rate for it, so that a minimum structure assures a certain stability and maturity of the program. This metric can be used, either to evaluate the product or the process of software development, as development tool or for monitoring the stability and the quality of the final product. (author)

  13. Significance tests for functional data with complex dependence structure.

    Science.gov (United States)

    Staicu, Ana-Maria; Lahiri, Soumen N; Carroll, Raymond J

    2015-01-01

    We propose an L 2 -norm based global testing procedure for the null hypothesis that multiple group mean functions are equal, for functional data with complex dependence structure. Specifically, we consider the setting of functional data with a multilevel structure of the form groups-clusters or subjects-units, where the unit-level profiles are spatially correlated within the cluster, and the cluster-level data are independent. Orthogonal series expansions are used to approximate the group mean functions and the test statistic is estimated using the basis coefficients. The asymptotic null distribution of the test statistic is developed, under mild regularity conditions. To our knowledge this is the first work that studies hypothesis testing, when data have such complex multilevel functional and spatial structure. Two small-sample alternatives, including a novel block bootstrap for functional data, are proposed, and their performance is examined in simulation studies. The paper concludes with an illustration of a motivating experiment.

  14. Significance tests for functional data with complex dependence structure

    KAUST Repository

    Staicu, Ana-Maria

    2015-01-01

    We propose an L (2)-norm based global testing procedure for the null hypothesis that multiple group mean functions are equal, for functional data with complex dependence structure. Specifically, we consider the setting of functional data with a multilevel structure of the form groups-clusters or subjects-units, where the unit-level profiles are spatially correlated within the cluster, and the cluster-level data are independent. Orthogonal series expansions are used to approximate the group mean functions and the test statistic is estimated using the basis coefficients. The asymptotic null distribution of the test statistic is developed, under mild regularity conditions. To our knowledge this is the first work that studies hypothesis testing, when data have such complex multilevel functional and spatial structure. Two small-sample alternatives, including a novel block bootstrap for functional data, are proposed, and their performance is examined in simulation studies. The paper concludes with an illustration of a motivating experiment.

  15. Polyacrylic acids–bovine serum albumin complexation: Structure and dynamics

    International Nuclear Information System (INIS)

    Othman, Mohamed; Aschi, Adel; Gharbi, Abdelhafidh

    2016-01-01

    The study of the mixture of BSA with polyacrylic acids at different masses versus pH allowed highlighting the existence of two regimes of weak and strong complexation. These complexes were studied in diluted regime concentration, by turbidimetry, dynamic light scattering (DLS), zeta-potential measurements and nuclear magnetic resonance (NMR). We have followed the pH effect on the structure and properties of the complex. This allowed refining the interpretation of the phase diagram and understanding the observed phenomena. The NMR measurements allowed probing the dynamics of the constituents versus the pH. The computational method was used to precisely determine the electrostatic potential of BSA and how the polyelectrolyte binds to it at different pH. - Highlights: • Influence of physico-chemical parameters on the electrostatic interactions in the complex system (polyelectrolyte/protein). • Stabilization and encapsulation of biological macromolecules solution by mean of polyelectrolyte. • Properties and structure of mixture obtained by screening the charges of globular protein and at different masses of polyacrylic acids. • Dynamic of the constituents formed by complexes particles. • Evaluation of the electrostatic properties of bovine serum albumin versus pH through solution of the Poisson-Boltzmann equation.

  16. On the structure of thorium and americium adenosine triphosphate complexes

    International Nuclear Information System (INIS)

    Mostapha, Sarah; Berton, Laurence; Boubals, Nathalie; Zorz, Nicole; Charbonnel, Marie-Christine; Fontaine-Vive, Fabien; Den Auwer, Christophe; Solari, Pier Lorenzo

    2014-01-01

    The actinides are chemical poisons and radiological hazards. One challenge to better appraise their toxicity and develop countermeasures in case of exposure of living organisms is to better assess pathways of contamination. Because of the high chemical affinity of those actinide elements for phosphate groups and the ubiquity of such chemical functions in biochemistry, nucleotides and in particular adenosine triphosphate nucleotide (ATP) may be considered critical target building blocks for actinides. Combinations of spectroscopic techniques (Fourier transformed Infra Red [FTIR], Electro-spray Ionization Mass Spectrometry [ESI-MS], and Extended X-ray Absorption Fine Structure [EXAFS]) with quantum chemical calculations have been implemented in order to assess the actinides coordination arrangement with ATP. We describe and compare herein the interaction of ATP with thorium and americium; thorium(IV) as a representative of actinide(IV) like plutonium(IV) and americium(III) as a representative of all heavier actinides. In the case of thorium, an insoluble complex is readily formed. In the case of americium, a behavior identical to that described previously for lutetium has been observed with insoluble and soluble complexes. The comparative study of ATP complexation with Th(IV) and Am(III) shows their ability to form insoluble complexes for which a structural model has been proposed by analogy with previously described Lu(III) complexes. (authors)

  17. On the structure of thorium and americium adenosine triphosphate complexes.

    Science.gov (United States)

    Mostapha, Sarah; Fontaine-Vive, Fabien; Berthon, Laurence; Boubals, Nathalie; Zorz, Nicole; Solari, Pier Lorenzo; Charbonnel, Marie Christine; Den Auwer, Christophe

    2014-11-01

    The actinides are chemical poisons and radiological hazards. One challenge to better appraise their toxicity and develop countermeasures in case of exposure of living organisms is to better assess pathways of contamination. Because of the high chemical affinity of those actinide elements for phosphate groups and the ubiquity of such chemical functions in biochemistry, nucleotides and in particular adenosine triphosphate nucleotide (ATP) may be considered critical target building blocks for actinides. Combinations of spectroscopic techniques (Fourier transformed Infra Red [FTIR], Electrospray Ionization Mass Spectrometry [ESI-MS], and Extended X-ray Absorption Fine Structure [EXAFS]) with quantum chemical calculations have been implemented in order to assess the actinides coordination arrangement with ATP. We describe and compare herein the interaction of ATP with thorium and americium; thorium(IV) as a representative of actinide(IV) like plutonium(IV) and americium(III) as a representative of all heavier actinides. In the case of thorium, an insoluble complex is readily formed. In the case of americium, a behavior identical to that described previously for lutetium has been observed with insoluble and soluble complexes. The comparative study of ATP complexation with Th(IV) and Am(III) shows their ability to form insoluble complexes for which a structural model has been proposed by analogy with previously described Lu(III) complexes.

  18. Bim Automation: Advanced Modeling Generative Process for Complex Structures

    Science.gov (United States)

    Banfi, F.; Fai, S.; Brumana, R.

    2017-08-01

    The new paradigm of the complexity of modern and historic structures, which are characterised by complex forms, morphological and typological variables, is one of the greatest challenges for building information modelling (BIM). Generation of complex parametric models needs new scientific knowledge concerning new digital technologies. These elements are helpful to store a vast quantity of information during the life cycle of buildings (LCB). The latest developments of parametric applications do not provide advanced tools, resulting in time-consuming work for the generation of models. This paper presents a method capable of processing and creating complex parametric Building Information Models (BIM) with Non-Uniform to NURBS) with multiple levels of details (Mixed and ReverseLoD) based on accurate 3D photogrammetric and laser scanning surveys. Complex 3D elements are converted into parametric BIM software and finite element applications (BIM to FEA) using specific exchange formats and new modelling tools. The proposed approach has been applied to different case studies: the BIM of modern structure for the courtyard of West Block on Parliament Hill in Ottawa (Ontario) and the BIM of Masegra Castel in Sondrio (Italy), encouraging the dissemination and interaction of scientific results without losing information during the generative process.

  19. Spinors in euclidean field theory, complex structures and discrete symmetries

    International Nuclear Information System (INIS)

    Wetterich, C.

    2011-01-01

    We discuss fermions for arbitrary dimensions and signature of the metric, with special emphasis on euclidean space. Generalized Majorana spinors are defined for d=2,3,4,8,9mod8, independently of the signature. These objects permit a consistent analytic continuation of Majorana spinors in Minkowski space to euclidean signature. Compatibility of charge conjugation with complex conjugation requires for euclidean signature a new complex structure which involves a reflection in euclidean time. The possible complex structures for Minkowski and euclidean signature can be understood in terms of a modulo two periodicity in the signature. The concepts of a real action and hermitean observables depend on the choice of the complex structure. For a real action the expectation values of all hermitean multi-fermion observables are real. This holds for arbitrary signature, including euclidean space. In particular, a chemical potential is compatible with a real action for the euclidean theory. We also discuss the discrete symmetries of parity, time reversal and charge conjugation for arbitrary dimension and signature.

  20. Three-dimensional structure of the γ-secretase complex

    International Nuclear Information System (INIS)

    Ogura, Toshihiko; Mio, Kazuhiro; Hayashi, Ikuo; Miyashita, Hiroyuki; Fukuda, Rie; Kopan, Raphael; Kodama, Tatsuhiko; Hamakubo, Takao; Iwastubo, Takeshi; Tomita, Taisuke; Sato, Chikara

    2006-01-01

    γ-Secretase belongs to an atypical class of aspartic proteases that hydrolyzes peptide bonds within the transmembrane domain of substrates, including amyloid-β precursor protein and Notch. γ-Secretase is comprised of presenilin, nicastrin, APH-1, and PEN-2 which form a large multimeric membrane protein complex, the three-dimensional structure of which is unknown. To gain insight into the structure of this complex enzyme, we purified functional γ-secretase complex reconstituted in Sf9 cells and analyzed it using negative stain electron microscopy and 3D reconstruction techniques. Analysis of 2341 negatively stained particle images resulted in the three-dimensional representation of γ-secretase at a resolution of 48 A. The structure occupies a volume of 560 x 320 x 240 A and resembles a flat heart comprised of two oppositely faced, dimpled domains. A low density space containing multiple pores resides between the domains. Some of the dimples in the putative transmembrane region may house the catalytic site. The large dimensions are consistent with the observation that γ-secretase activity resides within a high molecular weight complex

  1. Localization and diagonalization. A review of functional integral techniques for low-dimensional gauge theories and topological field theories

    International Nuclear Information System (INIS)

    Blau, M.; Thompson, G.

    1995-01-01

    We review localization techniques for functional integrals which have recently been used to perform calculations in and gain insight into the structure of certain topological field theories and low-dimensional gauge theories. These are the functional integral counterparts of the Mathai-Quillen formalism, the Duistermaat-Heckman theorem, and the Weyl integral formula respectively. In each case, we first introduce the necessary mathematical background (Euler classes of vector bundles, equivariant cohomology, topology of Lie groups), and describe the finite dimensional integration formulae. We then discuss some applications to path integrals and give an overview of the relevant literature. The applications we deal with include supersymmetric quantum mechanics, cohomological field theories, phase space path integrals, and two-dimensional Yang-Mills theory. (author). 83 refs

  2. On-surface construction of low-dimensional nanostructures with terminal alkynes: Linking strategies and controlling methodologies

    Institute of Scientific and Technical Information of China (English)

    Jing Liu; Qi-Wei Chen; Kai Wu

    2017-01-01

    Bottom-up approach to constructing low-dimensional nanostructures on surfaces with terminal alkynes has drawn great interest because of its potential applications in fabricating advanced functional nanomaterials.The diversity of the achieved products manifests rich chemistry of terminal alkynes and hence careful linking strategies and proper controlling methodologies are required for selective preparations of high-quality target nanoarchitectures.This review summarizes various on-surface linking strategies for terminal alkynes,including non-bonding interactions as well as organometallic and covalent bonds,and presents examples to show effective control of surface assemblies and reactions of terminal alkynes by variations of the precursor structures,substrates and activation modes.Systematic studies of the on-surface linkage of terminal alkynes may help efficient and predictable preparations of surface nanomaterials and further understanding of surface chemistry.

  3. The Similar Structures and Control Problems of Complex Systems

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    In this paper, the naturally evolving complex systems, such as biotic and social ones, are considered. Focusing on their structures, a feature is noteworthy, i.e., the similarity in structures. The relations between the functions and behaviors of these systems and their similar structures will be studied. Owing to the management of social systems and the course of evolution of biotic systems may be regarded as control processes, the researches will be within the scope of control problems. Moreover, since it is difficult to model for biotic and social systems, it will start with the control problems of complex systems, possessing similar structures, in engineering.The obtained results show that for either linear or nonlinear systems and for a lot of control problemssimilar structures lead to a series of simplifications. In general, the original system may be decomposed into reduced amount of subsystems with lower dimensions and simpler structures. By virtue of such subsystems, the control problems of original system can be solved more simply.At last, it turns round to observe the biotic and social systems and some analyses are given.

  4. Photoelectron spectra and electronic structure of some spiroborate complexes

    Energy Technology Data Exchange (ETDEWEB)

    Vovna, V.I.; Tikhonov, S.A.; Lvov, I.B., E-mail: lvov.ib@dvfu.ru; Osmushko, I.S.; Svistunova, I.V.; Shcheka, O.L.

    2014-12-15

    Highlights: • The electronic structure of three spiroborate complexes—boron 1,2-dioxyphenylene β-diketonates has been investigated. • UV and X-ray photoelectron spectra have been interpreted. • DFT calculations have been used for interpretation of spectral bands. • The binding energy of nonequivalent carbon and oxygen atoms were measured. • The structure of X-ray photoelectron spectra of the valence electrons is in good agreement with the energies and composition of Kohn–Sham orbitals. - Abstract: The electronic structure of the valence and core levels of three spiroborate complexes – boron 1,2-dioxyphenylene β-diketonates – has been investigated by methods of UV and X-ray photoelectron spectroscopy and quantum chemical density functional theory. The ionization energy of π- and n-orbitals of the dioxyphenylene fragment and β-diketonate ligand were measured from UV photoelectron spectra. This made it possible to determine the effect of substitution of one or two methyl groups by the phenyl in diketone on the electronic structure of complexes. The binding energy of nonequivalent carbon and oxygen atoms were measured from X-ray photoelectron spectra. The results of calculations of the energy of the valence orbitals of complexes allowed us to refer bands observed in the spectra of the valence electrons to the 2s-type levels of carbon and oxygen.

  5. Reaction-diffusion controlled growth of complex structures

    Science.gov (United States)

    Noorduin, Willem; Mahadevan, L.; Aizenberg, Joanna

    2013-03-01

    Understanding how the emergence of complex forms and shapes in biominerals came about is both of fundamental and practical interest. Although biomineralization processes and organization strategies to give higher order architectures have been studied extensively, synthetic approaches to mimic these self-assembled structures are highly complex and have been difficult to emulate, let alone replicate. The emergence of solution patterns has been found in reaction-diffusion systems such as Turing patterns and the BZ reaction. Intrigued by this spontaneous formation of complexity we explored if similar processes can lead to patterns in the solid state. We here identify a reaction-diffusion system in which the shape of the solidified products is a direct readout of the environmental conditions. Based on insights in the underlying mechanism, we developed a toolbox of engineering strategies to deterministically sculpt patterns and shapes, and combine different morphologies to create a landscape of hierarchical multi scale-complex tectonic architectures with unprecedented levels of complexity. These findings may hold profound implications for understanding, mimicking and ultimately expanding upon nature's morphogenesis strategies, allowing the synthesis of advanced highly complex microscale materials and devices. WLN acknowledges the Netherlands Organization for Scientific Research for financial support

  6. Taking advantage of local structure descriptors to analyze interresidue contacts in protein structures and protein complexes.

    Science.gov (United States)

    Martin, Juliette; Regad, Leslie; Etchebest, Catherine; Camproux, Anne-Claude

    2008-11-15

    Interresidue protein contacts in proteins structures and at protein-protein interface are classically described by the amino acid types of interacting residues and the local structural context of the contact, if any, is described using secondary structures. In this study, we present an alternate analysis of interresidue contact using local structures defined by the structural alphabet introduced by Camproux et al. This structural alphabet allows to describe a 3D structure as a sequence of prototype fragments called structural letters, of 27 different types. Each residue can then be assigned to a particular local structure, even in loop regions. The analysis of interresidue contacts within protein structures defined using Voronoï tessellations reveals that pairwise contact specificity is greater in terms of structural letters than amino acids. Using a simple heuristic based on specificity score comparison, we find that 74% of the long-range contacts within protein structures are better described using structural letters than amino acid types. The investigation is extended to a set of protein-protein complexes, showing that the similar global rules apply as for intraprotein contacts, with 64% of the interprotein contacts best described by local structures. We then present an evaluation of pairing functions integrating structural letters to decoy scoring and show that some complexes could benefit from the use of structural letter-based pairing functions.

  7. Structural studies of Ca2+-ATPase ligand and regulatory complexes

    DEFF Research Database (Denmark)

    Drachmann, Nikolaj Düring

    2015-01-01

    , the surrounding membrane itself has a huge influence on SERCA structure and function. Changes in the membrane thickness can alter the activity of the ATPase significantly, and even cause changes in the stoichiometry of ion transport. Structural studies on SERCA in the presence of four different phosphatidyl...... choline lipids with different aliphatic chain length and saturation show three specific lipid binding sites. The four different lipids analysed bind to the same binding sites with varying degrees of disorder. The study contributes to understanding the complex interplay between the surrounding membrane...... to explore the possibilities for an efficient screening of ligand-bound SERCA structures, serial femtosecond crystallography experiments of microcrystals of SERCA1a in the Ca2+ bound state and in a vanadate stabilised E2 state was conducted. A structure obtained at 2.8 Å maximum resolution of the proof...

  8. Geophysical mapping of complex glaciogenic large-scale structures

    DEFF Research Database (Denmark)

    Høyer, Anne-Sophie

    2013-01-01

    This thesis presents the main results of a four year PhD study concerning the use of geophysical data in geological mapping. The study is related to the Geocenter project, “KOMPLEKS”, which focuses on the mapping of complex, large-scale geological structures. The study area is approximately 100 km2...... data types and co-interpret them in order to improve our geological understanding. However, in order to perform this successfully, methodological considerations are necessary. For instance, a structure indicated by a reflection in the seismic data is not always apparent in the resistivity data...... information) can be collected. The geophysical data are used together with geological analyses from boreholes and pits to interpret the geological history of the hill-island. The geophysical data reveal that the glaciotectonic structures truncate at the surface. The directions of the structures were mapped...

  9. Variable structure control of complex systems analysis and design

    CERN Document Server

    Yan, Xing-Gang; Edwards, Christopher

    2017-01-01

    This book systematizes recent research work on variable-structure control. It is self-contained, presenting necessary mathematical preliminaries so that the theoretical developments can be easily understood by a broad readership. The text begins with an introduction to the fundamental ideas of variable-structure control pertinent to their application in complex nonlinear systems. In the core of the book, the authors lay out an approach, suitable for a large class of systems, that deals with system uncertainties with nonlinear bounds. Its treatment of complex systems in which limited measurement information is available makes the results developed convenient to implement. Various case-study applications are described, from aerospace, through power systems to river pollution control with supporting simulations to aid the transition from mathematical theory to engineering practicalities. The book addresses systems with nonlinearities, time delays and interconnections and considers issues such as stabilization, o...

  10. Structural and functional networks in complex systems with delay.

    Science.gov (United States)

    Eguíluz, Víctor M; Pérez, Toni; Borge-Holthoefer, Javier; Arenas, Alex

    2011-05-01

    Functional networks of complex systems are obtained from the analysis of the temporal activity of their components, and are often used to infer their unknown underlying connectivity. We obtain the equations relating topology and function in a system of diffusively delay-coupled elements in complex networks. We solve exactly the resulting equations in motifs (directed structures of three nodes) and in directed networks. The mean-field solution for directed uncorrelated networks shows that the clusterization of the activity is dominated by the in-degree of the nodes, and that the locking frequency decreases with increasing average degree. We find that the exponent of a power law degree distribution of the structural topology γ is related to the exponent of the associated functional network as α=(2-γ)(-1) for γ<2. © 2011 American Physical Society

  11. Structural genomic variation in childhood epilepsies with complex phenotypes

    DEFF Research Database (Denmark)

    Helbig, Ingo; Swinkels, Marielle E M; Aten, Emmelien

    2014-01-01

    of CNVs in patients with unclassified epilepsies and complex phenotypes. A total of 222 patients from three European countries, including patients with structural lesions on magnetic resonance imaging (MRI), dysmorphic features, and multiple congenital anomalies, were clinically evaluated and screened.......9%). Segregation of all identified variants could be assessed in 42 patients, 11 of which were de novo. The frequency of all structural variants and de novo variants was not statistically different between patients with or without MRI abnormalities or MRI subcategories. Patients with dysmorphic features were more...

  12. The structure of complex networks theory and applications

    CERN Document Server

    Estrada, Ernesto

    2012-01-01

    This book deals with the analysis of the structure of complex networks by combining results from graph theory, physics, and pattern recognition. The book is divided into two parts. 11 chapters are dedicated to the development of theoretical tools for the structural analysis of networks, and 7 chapters are illustrating, in a critical way, applications of these tools to real-world scenarios. The first chapters provide detailed coverage of adjacency and metric and topologicalproperties of networks, followed by chapters devoted to the analysis of individual fragments and fragment-based global inva

  13. Optimal map of the modular structure of complex networks

    International Nuclear Information System (INIS)

    Arenas, A; Borge-Holthoefer, J; Gomez, S; Zamora-Lopez, G

    2010-01-01

    The modular structure is pervasive in many complex networks of interactions observed in natural, social and technological sciences. Its study sheds light on the relation between the structure and the function of complex systems. Generally speaking, modules are islands of highly connected nodes separated by a relatively small number of links. Every module can have the contributions of links from any node in the network. The challenge is to disentangle these contributions to understand how the modular structure is built. The main problem is that the analysis of a certain partition into modules involves, in principle, as much data as the number of modules times the number of nodes. To confront this challenge, here we first define the contribution matrix, the mathematical object containing all the information about the partition of interest, and then we use truncated singular value decomposition to extract the best representation of this matrix in a plane. The analysis of this projection allows us to scrutinize the skeleton of the modular structure, revealing the structure of individual modules and their interrelations.

  14. DNA complexes with Ni nanoparticles: structural and functional properties

    Energy Technology Data Exchange (ETDEWEB)

    Tatarinova, Olga N.; Smirnov, Igor P. [Research Institute for Physico-Chemical Medicine of the Federal Medical-Biological Agency of the Russian Federation (Russian Federation); Safenkova, Irina V. [A.N. Bach Institute of Biochemistry (Russian Federation); Varizhuk, Anna M.; Pozmogova, Galina E., E-mail: pozmge@gmail.com [Research Institute for Physico-Chemical Medicine of the Federal Medical-Biological Agency of the Russian Federation (Russian Federation)

    2012-10-15

    Supramolecular complexes of biopolymers based on magnetic nanoparticles play an important role in creation of biosensors, implementation of theragnostic and gene therapeutic methods and biosafety evaluation. We investigated the impact of DNA interactions with nanoparticles of nickel (nNi) on the integrity and functionality of DNA. Data obtained by mass spectrometry, electrophoresis, TEM and AFM microscopy techniques, bacterial transformation, and real-time PCR provide evidence that ssDNA and plasmid DNA (pDNA) efficiently form complexes with nNi. AFM data suggest that the complexes are necklace-type structures, in which nanoparticles are randomly distributed along the DNA chains, rather than highly entangled clot-type structures. After desorption, observed DNA characteristics in bioanalytical and biological systems remain unchanged. Only supercoiled pDNA was nicked, but remained, as well as a plasmid-nNi complex, active in expression vector assays. These results are very important for creation of new methods of DNA immobilization and controlled manipulation.

  15. Linking structural features of protein complexes and biological function.

    Science.gov (United States)

    Sowmya, Gopichandran; Breen, Edmond J; Ranganathan, Shoba

    2015-09-01

    Protein-protein interaction (PPI) establishes the central basis for complex cellular networks in a biological cell. Association of proteins with other proteins occurs at varying affinities, yet with a high degree of specificity. PPIs lead to diverse functionality such as catalysis, regulation, signaling, immunity, and inhibition, playing a crucial role in functional genomics. The molecular principle of such interactions is often elusive in nature. Therefore, a comprehensive analysis of known protein complexes from the Protein Data Bank (PDB) is essential for the characterization of structural interface features to determine structure-function relationship. Thus, we analyzed a nonredundant dataset of 278 heterodimer protein complexes, categorized into major functional classes, for distinguishing features. Interestingly, our analysis has identified five key features (interface area, interface polar residue abundance, hydrogen bonds, solvation free energy gain from interface formation, and binding energy) that are discriminatory among the functional classes using Kruskal-Wallis rank sum test. Significant correlations between these PPI interface features amongst functional categories are also documented. Salt bridges correlate with interface area in regulator-inhibitors (r = 0.75). These representative features have implications for the prediction of potential function of novel protein complexes. The results provide molecular insights for better understanding of PPIs and their relation to biological functions. © 2015 The Protein Society.

  16. DNA complexes with Ni nanoparticles: structural and functional properties

    International Nuclear Information System (INIS)

    Tatarinova, Olga N.; Smirnov, Igor P.; Safenkova, Irina V.; Varizhuk, Anna M.; Pozmogova, Galina E.

    2012-01-01

    Supramolecular complexes of biopolymers based on magnetic nanoparticles play an important role in creation of biosensors, implementation of theragnostic and gene therapeutic methods and biosafety evaluation. We investigated the impact of DNA interactions with nanoparticles of nickel (nNi) on the integrity and functionality of DNA. Data obtained by mass spectrometry, electrophoresis, TEM and AFM microscopy techniques, bacterial transformation, and real-time PCR provide evidence that ssDNA and plasmid DNA (pDNA) efficiently form complexes with nNi. AFM data suggest that the complexes are necklace-type structures, in which nanoparticles are randomly distributed along the DNA chains, rather than highly entangled clot-type structures. After desorption, observed DNA characteristics in bioanalytical and biological systems remain unchanged. Only supercoiled pDNA was nicked, but remained, as well as a plasmid–nNi complex, active in expression vector assays. These results are very important for creation of new methods of DNA immobilization and controlled manipulation.

  17. Detecting low-dimensional chaos by the “noise titration” technique: Possible problems and remedies

    International Nuclear Information System (INIS)

    Gao Jianbo; Hu Jing; Mao Xiang; Tung Wenwen

    2012-01-01

    Highlights: ► Distinguishing low-dimensional chaos from noise is an important issue. ► Noise titration technique is one of the main approaches on the issue. ► Problems of noise titration technique are systematically discussed. ► Solutions to the problems of noise titration technique are provided. - Abstract: Distinguishing low-dimensional chaos from noise is an important issue in time series analysis. Among the many methods proposed for this purpose is the noise titration technique, which quantifies the amount of noise that needs to be added to the signal to fully destroy its nonlinearity. Two groups of researchers recently have questioned the validity of the technique. In this paper, we report a broad range of situations where the noise titration technique fails, and offer solutions to fix the problems identified.

  18. Quantum Effects in the Thermoelectric Power Factor of Low-Dimensional Semiconductors.

    Science.gov (United States)

    Hung, Nguyen T; Hasdeo, Eddwi H; Nugraha, Ahmad R T; Dresselhaus, Mildred S; Saito, Riichiro

    2016-07-15

    We theoretically investigate the interplay between the confinement length L and the thermal de Broglie wavelength Λ to optimize the thermoelectric power factor of semiconducting materials. An analytical formula for the power factor is derived based on the one-band model assuming nondegenerate semiconductors to describe quantum effects on the power factor of the low-dimensional semiconductors. The power factor is enhanced for one- and two-dimensional semiconductors when L is smaller than Λ of the semiconductors. In this case, the low-dimensional semiconductors having L smaller than their Λ will give a better thermoelectric performance compared to their bulk counterpart. On the other hand, when L is larger than Λ, bulk semiconductors may give a higher power factor compared to the lower dimensional ones.

  19. An Algebraic Approach to Inference in Complex Networked Structures

    Science.gov (United States)

    2015-07-09

    44], [45],[46] where the shift is the elementary non-trivial filter that generates, under an appropriate notion of shift invariance, all linear ... elementary filter, and its output is a graph signal with the value at vertex n of the graph given approximately by a weighted linear combination of...AFRL-AFOSR-VA-TR-2015-0265 An Algebraic Approach to Inference in Complex Networked Structures Jose Moura CARNEGIE MELLON UNIVERSITY Final Report 07

  20. Complex modes and frequencies in damped structural vibrations

    DEFF Research Database (Denmark)

    Krenk, Steen

    2004-01-01

    It is demonstrated that the state space formulation of the equation of motion of damped structural elements like cables and beams leads to a symmetric eigenvalue problem if the stiffness and damping operators are self-adjoint, and that this is typically the case in the absence of gyroscopic forces....... The corresponding theory of complex modal analysis of continuous systems is developed and illustrated in relation to optimal damping and impulse response of cables and beams with discrete dampers....

  1. Structural basis for energy transduction by respiratory alternative complex III.

    Science.gov (United States)

    Sousa, Joana S; Calisto, Filipa; Langer, Julian D; Mills, Deryck J; Refojo, Patrícia N; Teixeira, Miguel; Kühlbrandt, Werner; Vonck, Janet; Pereira, Manuela M

    2018-04-30

    Electron transfer in respiratory chains generates the electrochemical potential that serves as energy source for the cell. Prokaryotes can use a wide range of electron donors and acceptors and may have alternative complexes performing the same catalytic reactions as the mitochondrial complexes. This is the case for the alternative complex III (ACIII), a quinol:cytochrome c/HiPIP oxidoreductase. In order to understand the catalytic mechanism of this respiratory enzyme, we determined the structure of ACIII from Rhodothermus marinus at 3.9 Å resolution by single-particle cryo-electron microscopy. ACIII presents a so-far unique structure, for which we establish the arrangement of the cofactors (four iron-sulfur clusters and six c-type hemes) and propose the location of the quinol-binding site and the presence of two putative proton pathways in the membrane. Altogether, this structure provides insights into a mechanism for energy transduction and introduces ACIII as a redox-driven proton pump.

  2. Structure of the Deactive State of Mammalian Respiratory Complex I.

    Science.gov (United States)

    Blaza, James N; Vinothkumar, Kutti R; Hirst, Judy

    2018-02-06

    Complex I (NADH:ubiquinone oxidoreductase) is central to energy metabolism in mammalian mitochondria. It couples NADH oxidation by ubiquinone to proton transport across the energy-conserving inner membrane, catalyzing respiration and driving ATP synthesis. In the absence of substrates, active complex I gradually enters a pronounced resting or deactive state. The active-deactive transition occurs during ischemia and is crucial for controlling how respiration recovers upon reperfusion. Here, we set a highly active preparation of Bos taurus complex I into the biochemically defined deactive state, and used single-particle electron cryomicroscopy to determine its structure to 4.1 Å resolution. We show that the deactive state arises when critical structural elements that form the ubiquinone-binding site become disordered, and we propose reactivation is induced when substrate binding to the NADH-reduced enzyme templates their reordering. Our structure both rationalizes biochemical data on the deactive state and offers new insights into its physiological and cellular roles. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

  3. Dynamic screening and electron dynamics in low-dimensional metal systems

    International Nuclear Information System (INIS)

    Silkin, V.M.; Quijada, M.; Vergniory, M.G.; Alducin, M.; Borisov, A.G.; Diez Muino, R.; Juaristi, J.I.; Sanchez-Portal, D.; Chulkov, E.V.; Echenique, P.M.

    2007-01-01

    Recent advances in the theoretical description of dynamic screening and electron dynamics in metallic media are reviewed. The time-dependent building-up of screening in different situations is addressed. Perturbative and non-perturbative theories are used to study electron dynamics in low-dimensional systems, such as metal clusters, image states, surface states and quantum wells. Modification of the electronic lifetimes due to confinement effects is analyzed as well

  4. Dielectric spectroscopy studies of low-disorder and low-dimensional materials

    OpenAIRE

    Tripathi, Pragya

    2016-01-01

    In this thesis we employ dielectric spectroscopy (in different implementations) to study the dielectric properties of different materials ranging from completely disordered supercooled liquids to low-disorder solids with only ratcheting reorientational motions, to low-dimensional systems such as thin films or needle-like crystals. The probed material properties include the electrical conductivity, the space-charge processes due to sample heterogeneities, molecular dynamics, hydrogen-bond dyna...

  5. Low-dimensional model of resistive interchange convection in magnetized plasma

    International Nuclear Information System (INIS)

    Bazdenkov, S.; Sato, Tetsuya

    1997-09-01

    Self-organization and generation of large shear flow component in turbulent resistive interchange convection in magnetized plasma is considered. The effect of plasma density-electrostatic potential coupling via the inertialess electron dynamics along the magnetic field is shown to play significant role in the onset of shear component. The results of large-scale numerical simulation and low-dimensional (reduced) model are presented and compared. (author)

  6. Development of plenoptic infrared camera using low dimensional material based photodetectors

    Science.gov (United States)

    Chen, Liangliang

    Infrared (IR) sensor has extended imaging from submicron visible spectrum to tens of microns wavelength, which has been widely used for military and civilian application. The conventional bulk semiconductor materials based IR cameras suffer from low frame rate, low resolution, temperature dependent and highly cost, while the unusual Carbon Nanotube (CNT), low dimensional material based nanotechnology has been made much progress in research and industry. The unique properties of CNT lead to investigate CNT based IR photodetectors and imaging system, resolving the sensitivity, speed and cooling difficulties in state of the art IR imagings. The reliability and stability is critical to the transition from nano science to nano engineering especially for infrared sensing. It is not only for the fundamental understanding of CNT photoresponse induced processes, but also for the development of a novel infrared sensitive material with unique optical and electrical features. In the proposed research, the sandwich-structured sensor was fabricated within two polymer layers. The substrate polyimide provided sensor with isolation to background noise, and top parylene packing blocked humid environmental factors. At the same time, the fabrication process was optimized by real time electrical detection dielectrophoresis and multiple annealing to improve fabrication yield and sensor performance. The nanoscale infrared photodetector was characterized by digital microscopy and precise linear stage in order for fully understanding it. Besides, the low noise, high gain readout system was designed together with CNT photodetector to make the nano sensor IR camera available. To explore more of infrared light, we employ compressive sensing algorithm into light field sampling, 3-D camera and compressive video sensing. The redundant of whole light field, including angular images for light field, binocular images for 3-D camera and temporal information of video streams, are extracted and

  7. Synthesis, crystal structure and applications of palladium thiosalicylate complexes

    Directory of Open Access Journals (Sweden)

    S.B. Moosun

    2017-05-01

    Full Text Available Three palladium thiosalicylate complexes [Pd(tb(bipy]·3H2O (1, [Pd2(tb2(bipy2]·(dtdb2 (2 and [Pd2(tb2(phen2]·dtdb·H2O (3 (bipy = bipyridine; phen = phenanthroline were prepared from the reaction of PdCl2(CH3CN2 with dithiosalicylic acid (dtdb which underwent cleavage to form thiobenzoate anion (tb in DMF/MeOH. Square planar geometries of the complexes with a N2SO coordination type were proposed on the basis of single crystal X-ray structural study. The presence of trapped and uncoordinated dtdb was observed in complexes 2 and 3. Complexes 1–3 were evaluated as catalysts for Heck coupling reactions of methyl acrylate with iodobenzene, and showed moderate activities at a very low catalyst loading. Complex 1 was found to inhibit the growth of bacteria and scavenge free radicals efficiently.

  8. Complexation of Flavonoids with Iron: Structure and Optical Signatures

    Science.gov (United States)

    Ren, Jun; Meng, Sheng; Lekka, Ch. E.; Kaxiras, Efthimios

    2008-03-01

    Flavonoids exhibit antioxidant behavior believed to be related to their metal ion chelation ability. We investigate the complexation mechanism of several flavonoids, quercetin, luteolin, galangin, kaempferol and chrysin with iron, the most abundant type of metal ions in the body, through first- principles electronic structure calculations based on Density Functional Theory (DFT). We find that the most likely chelation site for Fe is the 3-hydroxyl-4-carbonyl group, followed by 4- carbonyl-5-hydroxyl group and the 3'-4' hydroxyl (if present) for all the flavonoid molecules studied. Three quercetin molecules are required to saturate the bonds of a single Fe ion by forming six orthogonal Fe-O bonds, though the binding energy per molecule is highest for complexes consisting of two quercetin molecules and one Fe atom, in agreement with experiment. Optical absorption spectra calculated with time- dependent DFT serve as signatures to identify various complexes. For the iron-quercetin complexes, we find a redshift of the first absorbance peak upon complexation in good agreement with experiment; this behavior is explained by the narrowing of the optical gap of quercetin due to Fe(d)--O(p) orbital hybridization.

  9. Uranium hetero-bimetallic complexes: synthesis, structure and magnetic properties

    International Nuclear Information System (INIS)

    Le Borgne, Th.

    2000-01-01

    The aim of this thesis is to synthesize molecular complexes with uranium and transition metal ions in close proximity, to determine the nature of the magnetic interaction between them. We decided to use Schiff bases as assembling ligands, which are unusual for uranium (IV). Although the simplest Schiff bases, such as H 2 Salen, lead to ligand exchange reactions, the bi-compartmental Schiff base H 4 L 6 (bis(3-hydroxy-salicylidene) - 2,2-dimethyl-propylene) allows the crystal structure determination of the complex [L 6 Cu(pyr)]U[L 6 Cu].2pyr, obtained by reaction of the metallo-ligand H 2 L 6 Cu with U(acac) 4 . In this manner, the complexes [L 6 Co(pyr)] 2 U and [L 6 Ni(pyr)] 2 U.pyr were also isolated, as well as the compounds in which the paramagnetic ions have been exchanged by the diamagnetic ions Zn II , Zr IV and Th IV ': [L 6 Zn(pyr)] 2 U, [L 6 Cu] 2 Zr and [L 6 Cu(pyr)]Th[L 6 Cu].2pyr. These complexes are the first which involve three metallic centres assembling by the means of a hexa-dentate Schiff base. The crystalline structures show, for all these complexes, the outstanding orthogonal arrangement of the two fragments L 6 M around the central atom which is in a dodecahedral environment of eight oxygen atoms of two Schiff bases. The syntheses of the isostructural complexes Cu2 II and Zn 2 U in which the uranium (IV) ion is close, in the first one, to the paramagnetic ion Cu II and, in the second one, to the diamagnetic ion Zn II , has allowed the use of the empiric method to determine the nature of the magnetic interaction between an f element and a transition metal. The comparison of the magnetic behaviour of two complexes Cu 2 U and Zn 2 U, expressed by the variation of χT vs T, reveals the ferromagnetic interaction in the heart of the triad Cu-U-Cu. The magnetic behaviour of the complexes Cu 2 Th et Cu 2 Zr which does not show any coupling between the two copper (II) ions and the weak antiferromagnetic interaction in the Ni 2 U compound, favour the

  10. Structural motifs of diiodine complexes with amides and thioamides.

    Science.gov (United States)

    Parigoridi, Ioanna-Efpraxia; Corban, Ghada J; Hadjikakou, Sotiris K; Hadjiliadis, Nick; Kourkoumelis, Nikolaos; Kostakis, George; Psycharis, Vassilis; Raptopoulou, Catherine P; Kubicki, Maciej

    2008-10-14

    The reaction of 2-pyrimidone hydrochloride ([C(4)H(5)N(2)O](+)[Cl](-) or [PMOH(2)](+)[Cl](-)) with diiodine in a dichloromethane-methanol solution resulted in the formation of ([C(4)H(5)N(2)O](+))(2)[I(2)Cl(2)](2-) (1) complex. The compound was characterized by elemental analysis, FT-IR, DTA-TG and conductivity titrations. The crystal structure of 1 was also determined by X-ray diffraction at 294(1) K. Compound 1 is monoclinic, space group P2(1)/n, consisting of two cationic [PMOH(2)](+) species and a [I(2)Cl(2)](2-) counter dianion. The cation is in its keto form. Direct reaction of thiazolidine-2-thione (tzdtH), with diiodine in dichloromethane solution, on the other hand, led to the formation of a crystalline solid which contained two complexes of formulae [(tzdtH)(2)I](+)[I(3)](-).2I(2) (2) and [(tzdtH)I(2)](2).I(2) (2a) in a ratio of 90 to 10%. Complex 2a was characterized by X-ray analysis at 180(2) K. Compound is monoclinic, space group C2/c and contains two units of [(tzdtH)I(2)] "spoke" structures. Compound 1, as well as the known species iodonium salt [(tzdtH)(2)I](+)[I(3)](-).2I(2) (2) and the charge transfer (CT) iodine complexes of formulae [(bztzdtH)I(2)] (3) and [(bztzdtH)I(2)].I(2) (4) (bztzdtH = 2-mercaptobenzothiazole) with "spoke" and extended "spoke" structures respectively, were tested for their oxidizing activity towards 3,5-di-tert-butylcatechol to 3,5-di-tert-butyl-o-benzoquinone.

  11. Detecting the overlapping and hierarchical community structure in complex networks

    International Nuclear Information System (INIS)

    Lancichinetti, Andrea; Fortunato, Santo; Kertesz, Janos

    2009-01-01

    Many networks in nature, society and technology are characterized by a mesoscopic level of organization, with groups of nodes forming tightly connected units, called communities or modules, that are only weakly linked to each other. Uncovering this community structure is one of the most important problems in the field of complex networks. Networks often show a hierarchical organization, with communities embedded within other communities; moreover, nodes can be shared between different communities. Here, we present the first algorithm that finds both overlapping communities and the hierarchical structure. The method is based on the local optimization of a fitness function. Community structure is revealed by peaks in the fitness histogram. The resolution can be tuned by a parameter enabling different hierarchical levels of organization to be investigated. Tests on real and artificial networks give excellent results.

  12. Structure and reactivity of a mononuclear gold(II) complex

    Science.gov (United States)

    Preiß, Sebastian; Förster, Christoph; Otto, Sven; Bauer, Matthias; Müller, Patrick; Hinderberger, Dariush; Hashemi Haeri, Haleh; Carella, Luca; Heinze, Katja

    2017-12-01

    Mononuclear gold(II) complexes are very rare labile species. Transient gold(II) species have been suggested in homogeneous catalysis and in medical applications, but their geometric and electronic structures have remained essentially unexplored: even fundamental data, such as the ionic radius of gold(II), are unknown. Now, an unprecedentedly stable neutral gold(II) complex of a porphyrin derivative has been isolated, and its structural and spectroscopic features determined. The gold atom adopts a 2+2 coordination mode in between those of gold(III) (four-coordinate square planar) and gold(I) (two-coordinate linear), owing to a second-order Jahn-Teller distortion enabled by the relativistically lowered 6s orbital of gold. The reactivity of this gold(II) complex towards dioxygen, nitrosobenzene and acids is discussed. This study provides insight on the ionic radius of gold(II), and allows it to be placed within the homologous series of nd9 Cu/Ag/Au divalent ions and the 5d8/9/10 Pt/Au/Hg 'relativistic' triad in the periodic table.

  13. Distances, Kinematics, And Structure Of The Orion Complex

    Science.gov (United States)

    Kounkel, Marina; Hartmann, Lee

    2018-01-01

    I present an analysis of the structure and kinematics of the Orion Molecular Cloud Complex in an effort to better characterize the dynamical state of the closest region of ongoing massive star formation. I measured stellar parallax and proper motions with Orion Complex. This includes the first direct distance measurements for sources that are located outside of the Orion Nebula. I identified a number of binary systems in the VLBI dataset and fitted their orbital motion, which allows for the direct measurement of the masses of the individual components. Additionally, I have identified several stars that have been ejected from the Orion Nebula due to strong gravitational interactions with the most massive members. I complemented the parallax and proper motion measurements with the observations of optical radial velocities of the stars toward the Orion Complex, probing the histories of both dynamic evolution and star formation in the region, providing a 6-dimensional model of the Complex. These observations can serve as a baseline for comparison of the upcoming results from the Gaia space telescope

  14. Vibrational spectroscopy and structural analysis of uranium complexes

    Energy Technology Data Exchange (ETDEWEB)

    Umrejko, D.S.; Nikanovich, M.V.

    1984-12-01

    On the basis of experimental and theoretical studies of vibbrational spectra for halides, sulfates, phosphates, uranyl oxalates (and uranium) as well as for more complicated complex systems, reliable spectroscopic criteria have been established for estimation of their structural features by more simple and accessible (than direct) methods. Due to coordination to a central ion of U/sup 6/(U/sup 4/) ligands a geometry variation specific for each method of addition occurs and concomitant redistribution of the force interaction in the mentioned system as well, which directly affects the variation of their frequency characteristics and vibration modes. On this ground stable indications of particular types of coordination for mono- and polyatomic groups (including bridge-type, characteristic of polymetric structures) are pointed out in the IR absorption and Raman spectra. In the investigated structures the predominant effect of coordination on the spectral properties of complexes, as compared with other factors (for example, outer-sphere binding) is established. The presence of water molecules in an interlayer space does not tell essentially on the state of polyatomic ligands with all donor atoms bound with the uranium central atom (particularly, in binary uranyl phosphates). In the presence of free oxygen atoms the H/sub 2/O effect can lead only to some shift of the maxima of separate bands and their additional weak splitting (in uranyl sulfates).

  15. Cellulose synthase complex organization and cellulose microfibril structure.

    Science.gov (United States)

    Turner, Simon; Kumar, Manoj

    2018-02-13

    Cellulose consists of linear chains of β-1,4-linked glucose units, which are synthesized by the cellulose synthase complex (CSC). In plants, these chains associate in an ordered manner to form the cellulose microfibrils. Both the CSC and the local environment in which the individual chains coalesce to form the cellulose microfibril determine the structure and the unique physical properties of the microfibril. There are several recent reviews that cover many aspects of cellulose biosynthesis, which include trafficking of the complex to the plasma membrane and the relationship between the movement of the CSC and the underlying cortical microtubules (Bringmann et al. 2012 Trends Plant Sci. 17 , 666-674 (doi:10.1016/j.tplants.2012.06.003); Kumar & Turner 2015 Phytochemistry 112 , 91-99 (doi:10.1016/j.phytochem.2014.07.009); Schneider et al. 2016 Curr. Opin. Plant Biol. 34 , 9-16 (doi:10.1016/j.pbi.2016.07.007)). In this review, we will focus on recent advances in cellulose biosynthesis in plants, with an emphasis on our current understanding of the structure of individual catalytic subunits together with the local membrane environment where cellulose synthesis occurs. We will attempt to relate this information to our current knowledge of the structure of the cellulose microfibril and propose a model in which variations in the structure of the CSC have important implications for the structure of the cellulose microfibril produced.This article is part of a discussion meeting issue 'New horizons for cellulose nanotechnology'. © 2017 The Author(s).

  16. Low-dimensional chiral physics. Gross-Neveu universality and magnetic catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Scherer, Daniel David

    2012-09-27

    In this thesis, we investigate the 3-dimensional, chirally symmetric Gross-Neveu model with functional renormalization group methods. This low-dimensional quantum field theory describes the continuum limit of the low-energy sector in certain lattice systems. The functional renormalization group allows to study in a nonperturbative way the physical properties of many-body systems and quantum field theories. The starting point is a formally exact flow equation with 1-loop structure for the generating functional of 1-particle irreducible vertices. Within a gradient expansion - tailor-made for extracting the infrared asymptotics of the momentum and frequency dependent vertices of the theory - we study the strong-coupling fixed point of the Gross-Neveu model even beyond the formal limit of infinite flavor number. This fixed point controls a 2nd order quantum phase transition from a massless phase to a phase with massive Dirac fermions. After a first analysis of the purely fermionic theory, a Hubbard-Stratonovich transformation is used to partially bosonize the theory. Within this bosonized description, we find universal critical exponents that are in excellent quantitative agreement with available results from 1/N{sub f}-expansions and Monte Carlo simulations and are expected to improve upon earlier results. The renormalization group flow allows us to gain insights into the global and local structure of the critical manifold within given truncations and better understanding of the relevant directions in the space of couplings, which in general do not coincide with the Gaussian classification. Within the framework of the so-called ''asymptotic safety''-scenario relevant for the construction of proper field theories, the fixed-point theory could be determined exactly in the limit of infinite flavor number. Here, the Gross-Neveu model yields a simple and intuitive example for how to define a nonperturbatively renormalizable quantum field theory. Going

  17. Low-dimensional chiral physics. Gross-Neveu universality and magnetic catalysis

    International Nuclear Information System (INIS)

    Scherer, Daniel David

    2012-01-01

    In this thesis, we investigate the 3-dimensional, chirally symmetric Gross-Neveu model with functional renormalization group methods. This low-dimensional quantum field theory describes the continuum limit of the low-energy sector in certain lattice systems. The functional renormalization group allows to study in a nonperturbative way the physical properties of many-body systems and quantum field theories. The starting point is a formally exact flow equation with 1-loop structure for the generating functional of 1-particle irreducible vertices. Within a gradient expansion - tailor-made for extracting the infrared asymptotics of the momentum and frequency dependent vertices of the theory - we study the strong-coupling fixed point of the Gross-Neveu model even beyond the formal limit of infinite flavor number. This fixed point controls a 2nd order quantum phase transition from a massless phase to a phase with massive Dirac fermions. After a first analysis of the purely fermionic theory, a Hubbard-Stratonovich transformation is used to partially bosonize the theory. Within this bosonized description, we find universal critical exponents that are in excellent quantitative agreement with available results from 1/N f -expansions and Monte Carlo simulations and are expected to improve upon earlier results. The renormalization group flow allows us to gain insights into the global and local structure of the critical manifold within given truncations and better understanding of the relevant directions in the space of couplings, which in general do not coincide with the Gaussian classification. Within the framework of the so-called ''asymptotic safety''-scenario relevant for the construction of proper field theories, the fixed-point theory could be determined exactly in the limit of infinite flavor number. Here, the Gross-Neveu model yields a simple and intuitive example for how to define a nonperturbatively renormalizable quantum field theory. Going beyond the determination

  18. Using photoelectron diffraction to determine complex molecular adsorption structures

    International Nuclear Information System (INIS)

    Woodruff, D P

    2010-01-01

    Backscattering photoelectron diffraction, particularly in the energy-scan mode, is now an established technique for determining in a quantitative fashion the local structure of adsorbates on surfaces, and has been used successfully for ∼100 adsorbate phases. The elemental and chemical-state specificity afforded by the characteristic core level photoelectron binding energies means that it has particular advantages for molecular adsorbates, as the local geometry of inequivalent atoms in the molecule can be determined in a largely independent fashion. On the other hand, polyatomic molecules present a general problem for all methods of surface structure determination in that a mismatch of intramolecular distances with interatomic distances on the substrate surface means that the atoms in the adsorbed molecule are generally in low-symmetry sites. The quantities measured experimentally then represent an incoherent sum of the properties of each structural domain that is inequivalent with respect to the substrate point group symmetry. This typically leads to greater ambiguity or precision in the structural solutions. The basic principles of the method are described and illustrated with a simple example involving molecule/substrate bonding through only one constituent atom (TiO 2 -(110)/H 2 O). This example demonstrates the importance of obtaining quantitative local structural information. Further examples illustrate both the successes and the problems of this approach when applied to somewhat more complex molecular adsorbates.

  19. Synthesis, structural, spectroscopic and biological studies of Schiff base complexes

    Science.gov (United States)

    Diab, M. A.; El-Sonbati, A. Z.; Shoair, A. F.; Eldesoky, A. M.; El-Far, N. M.

    2017-08-01

    Schiff base ligand 4-((pyridin-2- yl)methyleneamino)-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one (PDMP) and its complexes were prepared and characterized on the basis of elemental analysis, IR, mass spectra and thermogravimetric analysis. All results confirm that the complexes have 1:1 (M: PMDP) stoichiometric formula [M(PMDP)Cl2H2O ] (M = Cu(II), Co(II), Ni(II) and Mn(II)), [Cd(PMDP)Cl2] and the ligand behaves as a bi/tridentate forming five-membered chelating ring towards the metal ions, bonding through azomethine nitrogen/exocyclic carbonyl oxygen, azomethine pyridine nitrogen and exocyclic carbonyl oxygen. The shift in the band positions of the groups involved in coordination has been utilized to estimate the metal-nitrogen and/or oxygen bond lengths. The complexes of Co(II), Ni(II) and Cu(II) are paramagnetic and the magnetic as well as spectral data suggest octahedral geometry, whereas the Cd(II) complex is tetrahedral. The XRD studies show that both the ligand and its metal complexes (1 and 3) show polycrystalline with crystal structure. Molecular docking was used to predict the binding between PMDP ligand and the receptors. The corrosion inhibition of mild steel in 2 M HCl solution by PDMP was explored utilizing potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) and (EFM) electrochemical frequency modulation method. Potentiodynamic polarization demonstrated that PDMP compound is mixed-type inhibitor. EIS spectra exhibit one capacitive loop and confirm the protective ability. The percentage of inhibition efficiency was found to increase with increasing the inhibitor concentration.

  20. Electronic structure of divacancy-hydrogen complexes in silicon

    International Nuclear Information System (INIS)

    Coutinho, J; Torres, V J B; Jones, R; Oeberg, S; Briddon, P R

    2003-01-01

    Divacancy-hydrogen complexes (V 2 H and V 2 H 2 ) in Si are studied by ab initio modelling using large supercells. Here we pay special attention to their electronic structure, showing that these defects produce deep carrier traps. Calculated electrical gap levels indicate that V 2 H 2 is an acceptor, whereas V 2 H is amphoteric, with levels close to those of the well known divacancy. Finally our results are compared with the available data from deep level transient spectroscopy and electron paramagnetic resonance experiments

  1. The complex, variable structure of stationary lines in SS433

    International Nuclear Information System (INIS)

    Falomo, R.; Boksenberg, A.; Tanzi, E.G.; Tarenghi, M.; Treves, A.

    1987-01-01

    On 1979 June 3-6, a number of spectra of SS433 were obtained using the UCL Image Photon Counting System on the 3.6-m telescope of the European Southern Observatory, La Silla, Chile. The stationary Hα and He I lambdalambda5875, 6678 and 7065 lines have a complex structure which on June 4-5 exhibited a central feature accompanied by two equally displaced (+- 1000 km s -1 ) side components. Variability of the line profile and equivalent width is observed on time-scales as short as a quarter of an hour. (author)

  2. Complex, variable structure of stationary lines in SS433

    Energy Technology Data Exchange (ETDEWEB)

    Falomo, R.; Boksenberg, A.; Tanzi, E.G.; Tarenghi, M.; Treves, A.

    1987-01-15

    On 1979 June 3-6, a number of spectra of SS433 were obtained using the UCL Image Photon Counting System on the 3.6-m telescope of the European Southern Observatory, La Silla, Chile. The stationary H..cap alpha.. and He I lambdalambda5875, 6678 and 7065 lines have a complex structure which on June 4-5 exhibited a central feature accompanied by two equally displaced (+- 1000 km s/sup -1/) side components. Variability of the line profile and equivalent width is observed on time-scales as short as a quarter of an hour.

  3. Fabrication of complex nanoscale structures on various substrates

    Science.gov (United States)

    Han, Kang-Soo; Hong, Sung-Hoon; Lee, Heon

    2007-09-01

    Polymer based complex nanoscale structures were fabricated and transferred to various substrates using reverse nanoimprint lithography. To facilitate the fabrication and transference of the large area of the nanostructured layer to the substrates, a water-soluble polyvinyl alcohol mold was used. After generation and transference of the nanostructured layer, the polyvinyl alcohol mold was removed by dissolving in water. A residue-free, UV-curable, glue layer was formulated and used to bond the nanostructured layer onto the substrates. As a result, nanometer scale patterned polymer layers were bonded to various substrates and three-dimensional nanostructures were also fabricated by stacking of the layers.

  4. Structural and Electronic Investigations of Complex Intermetallic Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ko, Hyunjin [Iowa State Univ., Ames, IA (United States)

    2008-01-01

    In solid state chemistry, numerous investigations have been attempted to address the relationships between chemical structure and physical properties. Such questions include: (1) How can we understand the driving forces of the atomic arrangements in complex solids that exhibit interesting chemical and physical properties? (2) How do different elements distribute themselves in a solid-state structure? (3) Can we develop a chemical understanding to predict the effects of valence electron concentration on the structures and magnetic ordering of systems by both experimental and theoretical means? Although these issues are relevant to various compound classes, intermetallic compounds are especially interesting and well suited for a joint experimental and theoretical effort. For intermetallic compounds, the questions listed above are difficult to answer since many of the constituent atoms simply do not crystallize in the same manner as in their separate, elemental structures. Also, theoretical studies suggest that the energy differences between various structural alternatives are small. For example, Al and Ga both belong in the same group on the Periodic Table of Elements and share many similar chemical properties. Al crystallizes in the fcc lattice with 4 atoms per unit cell and Ga crystallizes in an orthorhombic unit cell lattice with 8 atoms per unit cell, which are both fairly simple structures (Figure 1). However, when combined with Mn, which itself has a very complex cubic crystal structure with 58 atoms per unit cell, the resulting intermetallic compounds crystallize in a completely different fashion. At the 1:1 stoichiometry, MnAl forms a very simple tetragonal lattice with two atoms per primitive unit cell, while MnGa crystallizes in a complicated rhombohedral unit cell with 26 atoms within the primitive unit cell. The mechanisms influencing the arrangements of atoms in numerous crystal structures have been studied theoretically by calculating electronic

  5. Structural complexities in the active layers of organic electronics.

    Science.gov (United States)

    Lee, Stephanie S; Loo, Yueh-Lin

    2010-01-01

    The field of organic electronics has progressed rapidly in recent years. However, understanding the direct structure-function relationships between the morphology in electrically active layers and the performance of devices composed of these materials has proven difficult. The morphology of active layers in organic electronics is inherently complex, with heterogeneities existing across multiple length scales, from subnanometer to micron and millimeter range. A major challenge still facing the organic electronics community is understanding how the morphology across all of the length scales in active layers collectively determines the device performance of organic electronics. In this review we highlight experiments that have contributed to the elucidation of structure-function relationships in organic electronics and also point to areas in which knowledge of such relationships is still lacking. Such knowledge will lead to the ability to select active materials on the basis of their inherent properties for the fabrication of devices with prespecified characteristics.

  6. Optimal fatigue analysis of structures during complex loadings

    Directory of Open Access Journals (Sweden)

    Karaouni Habib

    2016-01-01

    Full Text Available A new framework for high cycle fatigue analysis of metallic structures under complex multi-parameter loadings was here developed. This allows to reduce the analysis on a 2-D window with a characterized one-parameter cyclic loading thanks to an equivalence rule relative to damage between any two loadings. The simplified inelastic analysis introduced by J. Zarka [J. Zarka et al. 1990. A new approach in inelastic analysis of structures. CADLM] was used to find the limit state of the structure. A new design rules for fatigue analysis by utilizing automatic learning systems was successfully performed. A database was built by coupling numerical simulations and experimental results on several welded specimens which are considered as a general structure in the proposed approach. This could be possible by the introduction of an intelligent description of a general fatigue case based on the actual theories and models. A software, FATPRO [M.I. Systems, FatPro, available at http://www.mzintsys.com/our_products_fatpro.html], based on this work has been developed at MZ Intelligent Systems.

  7. Structure, complexity and cooperation in parallel external chat interactions

    DEFF Research Database (Denmark)

    Grønning, Anette

    2012-01-01

    This article examines structure, complexity and cooperation in external chat interactions at the workplace in which one of the participants is taking part in multiple parallel conversations. The investigation is based on an analysis of nine chat interactions in a work-related context, with partic......This article examines structure, complexity and cooperation in external chat interactions at the workplace in which one of the participants is taking part in multiple parallel conversations. The investigation is based on an analysis of nine chat interactions in a work-related context...... focus is on “turn-taking organisation as the fundamental and generic aspect of interaction organisation” (Drew & Heritage, 1992, p. 25), including the use of turn-taking rules, adjacency pairs, and the importance of pauses. Even though the employee and the union members do not know one another...... and cannot see, hear, or touch one another, it is possible to detect an informal, pleasant tone in their interactions. This challenges the basically asymmetrical relationship between employee and customer, and one can sense a further level of asymmetry. In terms of medium, chat interactions exist via various...

  8. Activation of zero-error classical capacity in low-dimensional quantum systems

    Science.gov (United States)

    Park, Jeonghoon; Heo, Jun

    2018-06-01

    Channel capacities of quantum channels can be nonadditive even if one of two quantum channels has no channel capacity. We call this phenomenon activation of the channel capacity. In this paper, we show that when we use a quantum channel on a qubit system, only a noiseless qubit channel can generate the activation of the zero-error classical capacity. In particular, we show that the zero-error classical capacity of two quantum channels on qubit systems cannot be activated. Furthermore, we present a class of examples showing the activation of the zero-error classical capacity in low-dimensional systems.

  9. Heat transport in low-dimensional materials: A review and perspective

    Directory of Open Access Journals (Sweden)

    Zhiping Xu

    2016-05-01

    Full Text Available Heat transport is a key energetic process in materials and devices. The reduced sample size, low dimension of the problem and the rich spectrum of material imperfections introduce fruitful phenomena at nanoscale. In this review, we summarize recent progresses in the understanding of heat transport process in low-dimensional materials, with focus on the roles of defects, disorder, interfaces, and the quantum-mechanical effect. New physics uncovered from computational simulations, experimental studies, and predictable models will be reviewed, followed by a perspective on open challenges.

  10. Spectroscopy of collective excitations in interacting low-dimensional many-body systems using quench dynamics.

    Science.gov (United States)

    Gritsev, Vladimir; Demler, Eugene; Lukin, Mikhail; Polkovnikov, Anatoli

    2007-11-16

    We study the problem of rapid change of the interaction parameter (quench) in a many-body low-dimensional system. It is shown that, measuring the correlation functions after the quench, the information about a spectrum of collective excitations in a system can be obtained. This observation is supported by analysis of several integrable models and we argue that it is valid for nonintegrable models as well. Our conclusions are supplemented by performing exact numerical simulations on finite systems. We propose that measuring the power spectrum in a dynamically split 1D Bose-Einsten condensate into two coupled condensates can be used as an experimental test of our predictions.

  11. Low-Dimensional Nanomaterials as Active Layer Components in Thin-Film Photovoltaics

    Science.gov (United States)

    Shastry, Tejas Attreya

    Thin-film photovoltaics offer the promise of cost-effective and scalable solar energy conversion, particularly for applications of semi-transparent solar cells where the poor absorption of commercially-available silicon is inadequate. Applications ranging from roof coatings that capture solar energy to semi-transparent windows that harvest the immense amount of incident sunlight on buildings could be realized with efficient and stable thin-film solar cells. However, the lifetime and efficiency of thin-film solar cells continue to trail their inorganic silicon counterparts. Low-dimensional nanomaterials, such as carbon nanotubes and two-dimensional metal dichalcogenides, have recently been explored as materials in thin-film solar cells due to their exceptional optoelectronic properties, solution-processability, and chemical inertness. Thus far, issues with the processing of these materials has held back their implementation in efficient photovoltaics. This dissertation reports processing advances that enable demonstrations of low-dimensional nanomaterials in thin-film solar cells. These low-dimensional photovoltaics show enhanced photovoltaic efficiency and environmental stability in comparison to previous devices, with a focus on semiconducting single-walled carbon nanotubes as an active layer component. The introduction summarizes recent advances in the processing of carbon nanotubes and their implementation through the thin-film photovoltaic architecture, as well as the use of two-dimensional metal dichalcogenides in photovoltaic applications and potential future directions for all-nanomaterial solar cells. The following chapter reports a study of the interaction between carbon nanotubes and surfactants that enables them to be sorted by electronic type via density gradient ultracentrifugation. These insights are utilized to construct of a broad distribution of carbon nanotubes that absorb throughout the solar spectrum. This polychiral distribution is then shown

  12. On the dimension of complex responses in nonlinear structural vibrations

    Science.gov (United States)

    Wiebe, R.; Spottswood, S. M.

    2016-07-01

    The ability to accurately model engineering systems under extreme dynamic loads would prove a major breakthrough in many aspects of aerospace, mechanical, and civil engineering. Extreme loads frequently induce both nonlinearities and coupling which increase the complexity of the response and the computational cost of finite element models. Dimension reduction has recently gained traction and promises the ability to distill dynamic responses down to a minimal dimension without sacrificing accuracy. In this context, the dimensionality of a response is related to the number of modes needed in a reduced order model to accurately simulate the response. Thus, an important step is characterizing the dimensionality of complex nonlinear responses of structures. In this work, the dimensionality of the nonlinear response of a post-buckled beam is investigated. Significant detail is dedicated to carefully introducing the experiment, the verification of a finite element model, and the dimensionality estimation algorithm as it is hoped that this system may help serve as a benchmark test case. It is shown that with minor modifications, the method of false nearest neighbors can quantitatively distinguish between the response dimension of various snap-through, non-snap-through, random, and deterministic loads. The state-space dimension of the nonlinear system in question increased from 2-to-10 as the system response moved from simple, low-level harmonic to chaotic snap-through. Beyond the problem studied herein, the techniques developed will serve as a prescriptive guide in developing fast and accurate dimensionally reduced models of nonlinear systems, and eventually as a tool for adaptive dimension-reduction in numerical modeling. The results are especially relevant in the aerospace industry for the design of thin structures such as beams, panels, and shells, which are all capable of spatio-temporally complex dynamic responses that are difficult and computationally expensive to

  13. Structure and dynamics in low-dimensional guest-host systems

    Energy Technology Data Exchange (ETDEWEB)

    John E. Fischer

    2000-05-01

    This is the final report of the fourth of four three year grants of the same title. The program evolved from an earlier DOE grant on graphite intercalation compounds. Since its inception eight years ago, the focus evolved continuously from conjugated polymers to fullerenes, disordered carbons for Li-ion battery applications, and most recently carbon nanotubes, with side excursion back to GIC's to exploit a recent advance in synthesis of a potentially exciting new phase. The unifying themes are the versatility of carbon in forming novel solids, and the flexibility of intercalation chemistry to provide new materials with potentially useful properties.

  14. Electronic transport and dielectric properties of low-dimensional structures of layered transition metal dichalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Ashok, E-mail: ashok.1777@yahoo.com; Ahluwalia, P.K., E-mail: pk_ahluwalia7@yahoo.com

    2014-02-25

    Graphical abstract: We present electronic transport and dielectric response of layered transition metal dichalcogenides nanowires and nanoribbons. Illustration 1: Conductance (G) and corresponding local density of states(LDOS) for LTMDs wires at applied bias. I–V characterstics are shown in lowermost panels. Highlights: • The studied configurations show metallic/semiconducting nature. • States around the Fermi energy are mainly contributed by the d orbitals of metal atoms. • The studied configurations show non-linear current–voltage (I–V) characteristics. • Additional plasmonic features at low energy have been observed for both wires and ribbons. • Dielectric functions for both wires and ribbons are anisotropic (isotropic) at low (high) energy range. -- Abstract: We present first principle study of the electronic transport and dielectric properties of nanowires and nanoribbons of layered transition metal dichalcogenides (LTMDs), MX{sub 2} (M = Mo, W; X = S, Se, Te). The studied configuration shows metallic/semiconducting nature and the states around the Fermi energy are mainly contributed by the d orbitals of metal atoms. Zero-bias transmission show 1G{sub 0} conductance for the ribbons of MoS{sub 2} and WS{sub 2}; 2G{sub 0} conductance for MoS{sub 2}, WS{sub 2}, WSe{sub 2} wires, and ribbons of MoTe{sub 2} and WTe{sub 2}; and 3G{sub 0} conductance for WSe{sub 2} ribbon. The studied configurations show non-linear current–voltage (I–V) characteristics. Negative differential conductance (NDC) has also been observed for the nanoribbons of the selenides and tellurides of both Mo and W. Furthermore, additional plasmonic features below 5 eV energy have been observed for both wires and ribbons as compared to the corresponding monolayers, which is found to be red-shifted on going from nanowires to nanoribbons.

  15. Optical/Far-Infrared Control of Low-Dimensional Semiconductor Structures

    National Research Council Canada - National Science Library

    Citrin, David

    2003-01-01

    .... The manipulation of the carrier and optical dynamics will be achieved by the use of specially tailored ultrafast optical pulses, multicolor laser fields, millimeter or submillimeter electromagnetic...

  16. From structure of the complex to understanding of the biology

    Energy Technology Data Exchange (ETDEWEB)

    Rossmann, Michael G., E-mail: mr@purdue.edu [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Arisaka, Fumio [Graduate School and School of Bioscience and Biotechnology, Tokyo Institute of Technology, 5249 Nagatsuta-cho, Yokohama 226-8501-B39 (Japan); Battisti, Anthony J.; Bowman, Valorie D.; Chipman, Paul R.; Fokine, Andrei; Hafenstein, Susan [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Kanamaru, Shuji [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Graduate School and School of Bioscience and Biotechnology, Tokyo Institute of Technology, 5249 Nagatsuta-cho, Yokohama 226-8501-B39 (Japan); Kostyuchenko, Victor A. [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Mesyanzhinov, Vadim V.; Shneider, Mikhail M. [Laboratory of Molecular Bioengineering, Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, 16/10 Miklukho-Maklaya Street, Moscow, 117997 (Russian Federation); Morais, Marc C.; Leiman, Petr G. [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States); Palermo, Laura M.; Parrish, Colin R. [James A. Baker Institute, College of Veterinary Medicine, Cornell University, Ithaca, NY 14853 (United States); Xiao, Chuan [Department of Biological Sciences, Purdue University, 915 West State Street, West Lafayette, IN 47907-2054 (United States)

    2007-01-01

    The most extensive structural information on viruses relates to apparently icosahedral virions and is based on X-ray crystallography and on cryo-electron microscopy single-particle reconstructions. This paper concerns itself with the study of the macromolecular complexes that constitute viruses, using structural hybrid techniques. The most extensive structural information on viruses relates to apparently icosahedral virions and is based on X-ray crystallography and on cryo-electron microscopy (cryo-EM) single-particle reconstructions. Both techniques lean heavily on imposing icosahedral symmetry, thereby obscuring any deviation from the assumed symmetry. However, tailed bacteriophages have icosahedral or prolate icosahedral heads that have one obvious unique vertex where the genome can enter for DNA packaging and exit when infecting a host cell. The presence of the tail allows cryo-EM reconstructions in which the special vertex is used to orient the head in a unique manner. Some very large dsDNA icosahedral viruses also develop special vertices thought to be required for infecting host cells. Similarly, preliminary cryo-EM data for the small ssDNA canine parvovirus complexed with receptor suggests that these viruses, previously considered to be accurately icosahedral, might have some asymmetric properties that generate one preferred receptor-binding site on the viral surface. Comparisons are made between rhinoviruses that bind receptor molecules uniformly to all 60 equivalent binding sites, canine parvovirus, which appears to have a preferred receptor-binding site, and bacteriophage T4, which gains major biological advantages on account of its unique vertex and tail organelle.

  17. From structure of the complex to understanding of the biology

    International Nuclear Information System (INIS)

    Rossmann, Michael G.; Arisaka, Fumio; Battisti, Anthony J.; Bowman, Valorie D.; Chipman, Paul R.; Fokine, Andrei; Hafenstein, Susan; Kanamaru, Shuji; Kostyuchenko, Victor A.; Mesyanzhinov, Vadim V.; Shneider, Mikhail M.; Morais, Marc C.; Leiman, Petr G.; Palermo, Laura M.; Parrish, Colin R.; Xiao, Chuan

    2007-01-01

    The most extensive structural information on viruses relates to apparently icosahedral virions and is based on X-ray crystallography and on cryo-electron microscopy single-particle reconstructions. This paper concerns itself with the study of the macromolecular complexes that constitute viruses, using structural hybrid techniques. The most extensive structural information on viruses relates to apparently icosahedral virions and is based on X-ray crystallography and on cryo-electron microscopy (cryo-EM) single-particle reconstructions. Both techniques lean heavily on imposing icosahedral symmetry, thereby obscuring any deviation from the assumed symmetry. However, tailed bacteriophages have icosahedral or prolate icosahedral heads that have one obvious unique vertex where the genome can enter for DNA packaging and exit when infecting a host cell. The presence of the tail allows cryo-EM reconstructions in which the special vertex is used to orient the head in a unique manner. Some very large dsDNA icosahedral viruses also develop special vertices thought to be required for infecting host cells. Similarly, preliminary cryo-EM data for the small ssDNA canine parvovirus complexed with receptor suggests that these viruses, previously considered to be accurately icosahedral, might have some asymmetric properties that generate one preferred receptor-binding site on the viral surface. Comparisons are made between rhinoviruses that bind receptor molecules uniformly to all 60 equivalent binding sites, canine parvovirus, which appears to have a preferred receptor-binding site, and bacteriophage T4, which gains major biological advantages on account of its unique vertex and tail organelle

  18. Light transport and lasing in complex photonic structures

    Science.gov (United States)

    Liew, Seng Fatt

    Complex photonic structures refer to composite optical materials with dielectric constant varying on length scales comparable to optical wavelengths. Light propagation in such heterogeneous composites is greatly different from homogeneous media due to scattering of light in all directions. Interference of these scattered light waves gives rise to many fascinating phenomena and it has been a fast growing research area, both for its fundamental physics and for its practical applications. In this thesis, we have investigated the optical properties of photonic structures with different degree of order, ranging from periodic to random. The first part of this thesis consists of numerical studies of the photonic band gap (PBG) effect in structures from 1D to 3D. From these studies, we have observed that PBG effect in a 1D photonic crystal is robust against uncorrelated disorder due to preservation of long-range positional order. However, in higher dimensions, the short-range positional order alone is sufficient to form PBGs in 2D and 3D photonic amorphous structures (PASS). We have identified several parameters including dielectric filling fraction and degree of order that can be tuned to create a broad isotropic PBG. The largest PBG is produced by the dielectric networks due to local uniformity in their dielectric constant distribution. In addition, we also show that deterministic aperiodic structures (DASs) such as the golden-angle spiral and topological defect structures can support a wide PBG and their optical resonances contain unexpected features compared to those in photonic crystals. Another growing research field based on complex photonic structures is the study of structural color in animals and plants. Previous studies have shown that non-iridescent color can be generated from PASs via single or double scatterings. For better understanding of the coloration mechanisms, we have measured the wavelength-dependent scattering length from the biomimetic samples. Our

  19. The Gd14Ag51 structure type and its relation to some complex amalgam structures

    International Nuclear Information System (INIS)

    Tambornino, Frank; Sappl, Jonathan; Hoch, Constantin

    2015-01-01

    Highlights: • The Gd 14 Ag 51 structure type has been revisited on the basis of single crystal diffraction data. • Symmetry analysis from electron density and TEM shows the space group P6/m to be true. • Gd 14 Ag 51 shows good metallic behaviour. • Structure relations to alkali, alkaline-earth and rare-earth metal amalgams can be established. • Complexity values for the RE 14 Ag 51 structure family were calculated. - Abstract: A plethora of binary and ternary intermetallic compounds has been assigned to the Gd 14 Ag 51 structure type, crystallising in the hexagonal system (space group P6/m, a = 1264.30(18) pm, c = 933.58(11) pm for Gd 14 Ag 51 ). Starting in the late 1960s, much work has been invested in the structural elucidation of these crystal structures. However, reliable single crystal data are scarce, and most structure type assignments have been performed merely on the basis of powder data. We have redetermined four representatives of the binary RE 14 Ag 51 structure type (RE = Y, Ce, Gd, Tb) with modern high-precision single crystal X-ray methods. The assignment of the Gd 14 Ag 51 structure type to space group P6/m was additionally verified by careful analysis of high resolution transmission electron micrographs. We emphasise the close relation of the Gd 14 Ag 51 structure type to the structures of some recently described amalgams of similar composition focussing on disorder phenomena and structural complexity. Furthermore, we provide detailed information on synthesis as well as electrical and magnetic properties for Gd 14 Ag 51 , the parent compound of this structure family

  20. The kinesin–tubulin complex: considerations in structural and functional complexity

    Directory of Open Access Journals (Sweden)

    Olmsted ZT

    2015-02-01

    Full Text Available Zachary T Olmsted, Andrew G Colliver, Janet L Paluh State University of New York Polytechnic Institute, Colleges of Nanoscale Science and Engineering, College of Nanoscale Science, Nanobioscience Constellation, Albany, NY, USA Abstract: The ability of cells to respond to external cues by appropriately manipulating their internal environment requires a dynamic microtubule cytoskeleton that is facilitated by associated kinesin motor interactions. The evolutionary adaptations of kinesins and tubulins when merged generate a highly adaptable communication and infrastructure cellular network that is important to understanding specialized cell functions, human disease, and disease therapies. Here, we review the state of the field in the complex relationship of kinesin–tubulin interactions. We propose 12 mechanistic specializations of kinesins. In one category, referred to as sortability, we describe how kinesin interactions with tubulin isoforms, isotypes, or posttranslationally modified tubulins contribute to diverse cellular roles. Fourteen kinesin families have previously been described. Here, we illustrate the great depth of functional complexity that is possible in members within a single kinesin family by mechanistic specialization through discussion of the well-studied Kinesin-14 family. This includes new roles of Kinesin-14 in regulating supramolecular structures such as the microtubule-organizing center γ-tubulin ring complex of centrosomes. We next explore the value of an improved mechanistic understanding of kinesin–tubulin interactions in regard to human development, disease mechanisms, and improving treatments that target kinesin–tubulin complexes. The ability to combine the current kinesin nomenclature along with a more precisely defined kinesin and tubulin molecular toolbox is needed to support more detailed exploration of kinesin–tubulin interaction mechanisms including functional uniqueness, redundancy, or adaptations to new

  1. Microwave Spectrum and Structure of the Methane-Propane Complex

    Science.gov (United States)

    Peterson, Karen I.; Lin, Wei; Arsenault, Eric A.; Choi, Yoon Jeong; Novick, Stewart E.

    2017-06-01

    Methane is exceptional in its solid-phase orientational disorder that persists down to 24 K. Only below that temperature does the structure become partially ordered, and full crystallinity requires even lower temperatures and high pressures. Not surprisingly, methane appears to freely rotate in most van der Waals complexes, although two notable exceptions are CH_4-HF and CH_4-C_5H_5N. Of interest to us is how alkane interactions affect the methane rotation. Except for CH_4-CH_4, rotationally-resolved spectra of alkane-alkane complexes have not been studied. To fill this void, we present the microwave spectrum of CH_4-C_3H_8 which is the smallest alkane complex with a practical dipole moment. The microwave spectrum of CH_4-C_3H_8 was measured using the Fourier Transform microwave spectrometer at Wesleyan University. In the region between 7100 and 25300 MHz, we observed approximately 70 transitions that could plausibly be attributed to the CH_4-C_3H_8 complex (requiring high power and the proper mixture of gases). Of these, 16 were assigned to the A-state (lowest internal rotor state of methane) and four to the F-state. The A-state transitions were fitted with a Watson Hamiltonian using nine spectroscopic constants of which A = 7553.8144(97) MHz, B = 2483.9183(35) MHz, and C = 2041.8630(21) MHz. The A rotational constant is only 1.5 MHz higher than that of Ar-C_3H_8 and, since the a-axis of the complex passes approximately through the centers of mass of the subunits, this indicates a similar relative orientation. Thus, we find that the CH_4 is located above the plane of the propane. The center-of-mass separation of the subunits in CH_4-C_3H_8 is calculated to be 3.993 Å, 0.16 Å longer than the Ar-C_3H_8 distance of 3.825 Å, a reasonable difference considering the larger van der Waals radius of CH_4. The four F-state lines, which were about twice as strong as the A-state lines, could be fitted to A, B, and C rotational constants, and further analysis is in progress.

  2. Electronic structure of Ni-- and Ni2--ethylene cluster complexes

    International Nuclear Information System (INIS)

    Basch, H.; Newton, M.D.; Moskowitz, J.W.

    1978-01-01

    The electronic structure of metal cluster--ethylene complexes has been investigated by carrying out ab initio bonding pair-correlated, self-consistent field, and configuration interaction (CI) calculations on the NiC 2 H 4 and Ni 2 C 2 H 4 species. The π-NiC 2 H 4 and π-Ni 2 C 2 H 4 cluster complexes are found to be bound, the former only with CI, while disigma-Ni 2 C 2 H 4 has only a repulsive Ni 2 --C 2 H 4 ground state potential curve. The bonding in the π-type cluster complexes can be described as follows: The metal atom configuration is 3d 9 4s 1 with the 4s hybridized (by the metal 4p) away from the ethylene molecule, thereby allowing the π orbital to form a dative sigma bond with the metal atom. The bonding interaction is promoted by the presence of a second nickel atom behind the first one, leading to a 4s orbital electron deficiency of the bonded nickel atom and thus making this nickel atom a better electron acceptor. Back donation from the occupied metal 3d into the ethylene π* molecular orbital also takes place to some extent, and thus both features of the classical Dewar--Chatt--Duncanson model are observed. The π-Ni 2 C 2 H 4 species is analyzed in terms of the addition of a bare nickel atom to a π-NiC 2 H 4 cluster complex, with concomitant stabilization of the orbitals of the bonded nickel atom. A study of the excited electronic states of π-NiC 2 H 4 shows that low-lying 4s→π* and 3d→π* (M→L) charge transfer transitions are predicted. The former is not observed experimentally, probably due to the diffuse nature of the 4s orbital. The relationship between small cluster--ethylene complex systems and ethylene chemisorption on a nickel metal surface is discussed

  3. Charge carrier dynamics of methylammonium lead iodide: from PbI₂-rich to low-dimensional broadly emitting perovskites.

    Science.gov (United States)

    Klein, Johannes R; Flender, Oliver; Scholz, Mirko; Oum, Kawon; Lenzer, Thomas

    2016-04-28

    We provide an investigation of the charge carrier dynamics of the (MAI)(x)(PbI2)(1-x) system in the range x = 0.32-0.90 following the recently published "pseudobinary phase-composition processing diagram" of Song et al. (Chem. Mater., 2015, 27, 4612). The dynamics were studied using ultrafast pump-supercontinuum probe spectroscopy over the pump fluence range 2-50 μJ cm(-2), allowing for a wide variation of the initial carrier density. At high MAI excess (x = 0.90), low-dimensional perovskites (LDPs) are formed, and their luminescence spectra are significantly blue-shifted by ca. 50 nm and broadened compared to the 3D perovskite. The shift is due to quantum confinement effects, and the inhomogeneous broadening arises from different low-dimensional structures (predominantly 2D, but presumably also 1D and 0D). Accurate transient carrier temperatures are extracted from the transient absorption spectra. The regimes of carrier-carrier, carrier-optical phonon and acoustic phonon scattering are clearly distinguished. Perovskites with mole fractions x ≤ 0.71 exhibit extremely fast carrier cooling (ca. 300 fs) at low fluence of 2 μJ cm(-2), however cooling slows down significantly at high fluence of 50 μJ cm(-2) due to the "hot phonon effect" (ca. 2.8 ps). A kinetic analysis of the electron-hole recombination dynamics provides second-order recombination rate constants k2 which decrease from 5.3 to 1.5 × 10(-9) cm(3) s(-1) in the range x = 0.32-0.71. In contrast, recombination in the LDPs (x = 0.90) is more than one order of magnitude faster, 6.4 × 10(-8) cm(3) s(-1), which is related to the confined perovskite structure. Recombination in these LDPs should be however still slow enough for their potential application as efficient broadband emitters or solar light-harvesting materials.

  4. Structure of some complex halides of uranium(III)

    International Nuclear Information System (INIS)

    Volkov, V.A.; Suglobova, I.G.; Chirkst, D.E.

    1987-01-01

    Polycrystals of some halide complexes of uranium(III) were obtained and investigated by x-ray diffraction. The M 2 UCl 5 compounds (M = K, Rb) are isostructural with K 2 PrCl 5 ; RbU 2 Cl 7 is of the same type as RbDy 2 Cl 7 or KDy 2 Cl 7 . The coordination number of the uranium is 7. The M 2 UBr 5 compounds (M = K-Cs) are isostructural with Cs 2 DyCl 5 , and the coordination number of the uranium is 6. Rb 2 NaUCl 6 is a 12L-hexagonal polytype, the structural analog of Cs 2 NaCrF 6 . The most characteristic coordination number of uranium in the UHal 3 -MHal systems is 8 for Hal = F, 7 for Hal = Cl, and 6 for Hal = Br

  5. STRUCTURE AND COMPLEX THERAPY OF DORSALGIA IN CHILDREN

    Directory of Open Access Journals (Sweden)

    A. A. Smirnova

    2014-01-01

    Full Text Available The article presents results of back pain syndrome screening in a population of children according to the poll of 600 students of classes 1–11. The spread of dorsalgiae is 19%. According to the examination, nosological and clinical structure of dorsalgiae was determined in 35 children of 3–18 years of age hospitalized due to back pain. Lumbalgia was revealed in 55 (52% patients; cervicalgia — in 31 (30% patients; thoracalgia — in 19 (18% patients. Juvenile osteochondrosis of lumbosacral spine is the cause of lumbosacral pain syndrome in most patients. The authors analyzed complex treatment efficacy and demonstrated that affective disorders are a prognostically significant factor of back pain onset. 

  6. Nonlinear eigen-mode structures in complex astroclouds

    International Nuclear Information System (INIS)

    Karmakar, P K; Haloi, A

    2017-01-01

    The evolutionary dynamics of strongly nonlinear waves (of arbitrary amplitude) in an inhomogeneous complex astrophysical viscous cloud is investigated without recourse to any kind of swindle. It consists of warm lighter electrons and ions (Boltzmanian); and cold massive bi-polar dust grains (inertial fluids) alongside vigorous neutral dynamics in quasi-neural hydrodynamic equilibrium. Application of the Sagdeev pseudo-potential method transforms the analytic model into a conjugated pair of intermixed non-integrable energy integral laws. A natural excitation of electrostatic quasi-monotonic compressive dispersive shock-like eigen-modes is numerically demonstrated. In contrast, the self-gravitational waves grow purely as non-monotonic compressive oscillatory shock-like structures. The unique features of both the distinct classes are depicted. Their non-trivial significance in the astro-context is emphasized. (paper)

  7. Nonlinear eigen-mode structures in complex astroclouds

    Science.gov (United States)

    Karmakar, P. K.; Haloi, A.

    2017-05-01

    The evolutionary dynamics of strongly nonlinear waves (of arbitrary amplitude) in an inhomogeneous complex astrophysical viscous cloud is investigated without recourse to any kind of swindle. It consists of warm lighter electrons and ions (Boltzmanian); and cold massive bi-polar dust grains (inertial fluids) alongside vigorous neutral dynamics in quasi-neural hydrodynamic equilibrium. Application of the Sagdeev pseudo-potential method transforms the analytic model into a conjugated pair of intermixed non-integrable energy integral laws. A natural excitation of electrostatic quasi-monotonic compressive dispersive shock-like eigen-modes is numerically demonstrated. In contrast, the self-gravitational waves grow purely as non-monotonic compressive oscillatory shock-like structures. The unique features of both the distinct classes are depicted. Their non-trivial significance in the astro-context is emphasized.

  8. Decentralization of Decision Authority in Complex Task Structures DRUID

    DEFF Research Database (Denmark)

    Dobrajska, Magdalena; Billinger, Stephan; Karim, Samina

    -relevant knowledge, the matching of required knowledge and manager?s expertise, and information processing intensity affect (a) the occurrence of delegation, and (b), if delegation occurs, how far down the organizational hierarchy authority is delegated. We discuss how these findings complement existing theories......We investigate tradeoffs associated with delegating authority over multiple interrelated decisions in a complex task structure. The empirical setting is a business process of a global Fortune 50 firm. The firm decentralized its organization and redefined decision authority across organizational...... hierarchies between 2008 and 2011. We employ regression analysis of micro-level data on the organization design of 761 decision tasks and we investigate the allocation of decision authority at the level of all observable individual decision tasks. Our findings show how the specialization of decision...

  9. Solving structures of protein complexes by molecular replacement with Phaser

    International Nuclear Information System (INIS)

    McCoy, Airlie J.

    2006-01-01

    Four case studies in using maximum-likelihood molecular replacement, as implemented in the program Phaser, to solve structures of protein complexes are described. Molecular replacement (MR) generally becomes more difficult as the number of components in the asymmetric unit requiring separate MR models (i.e. the dimensionality of the search) increases. When the proportion of the total scattering contributed by each search component is small, the signal in the search for each component in isolation is weak or non-existent. Maximum-likelihood MR functions enable complex asymmetric units to be built up from individual components with a ‘tree search with pruning’ approach. This method, as implemented in the automated search procedure of the program Phaser, has been very successful in solving many previously intractable MR problems. However, there are a number of cases in which the automated search procedure of Phaser is suboptimal or encounters difficulties. These include cases where there are a large number of copies of the same component in the asymmetric unit or where the components of the asymmetric unit have greatly varying B factors. Two case studies are presented to illustrate how Phaser can be used to best advantage in the standard ‘automated MR’ mode and two case studies are used to show how to modify the automated search strategy for problematic cases

  10. Synchronization in complex networks with a modular structure.

    Science.gov (United States)

    Park, Kwangho; Lai, Ying-Cheng; Gupte, Saurabh; Kim, Jong-Won

    2006-03-01

    Networks with a community (or modular) structure arise in social and biological sciences. In such a network individuals tend to form local communities, each having dense internal connections. The linkage among the communities is, however, much more sparse. The dynamics on modular networks, for instance synchronization, may be of great social or biological interest. (Here by synchronization we mean some synchronous behavior among the nodes in the network, not, for example, partially synchronous behavior in the network or the synchronizability of the network with some external dynamics.) By using a recent theoretical framework, the master-stability approach originally introduced by Pecora and Carroll in the context of synchronization in coupled nonlinear oscillators, we address synchronization in complex modular networks. We use a prototype model and develop scaling relations for the network synchronizability with respect to variations of some key network structural parameters. Our results indicate that random, long-range links among distant modules is the key to synchronization. As an application we suggest a viable strategy to achieve synchronous behavior in social networks.

  11. Thermal properties of composite materials with a complex fractal structure

    International Nuclear Information System (INIS)

    Cervantes-Álvarez, F; Reyes-Salgado, J J; Dossetti, V; Carrillo, J L

    2014-01-01

    In this work, we report the thermal characterization of platelike composite samples made of polyester resin and magnetite inclusions. By means of photoacoustic spectroscopy and thermal relaxation, the thermal diffusivity, conductivity and volumetric heat capacity of the samples were experimentally measured. The volume fraction of the inclusions was systematically varied in order to study the changes in the effective thermal conductivity of the composites. For some samples, a static magnetic field was applied during the polymerization process, resulting in anisotropic inclusion distributions. Our results show a decrease in the thermal conductivity of some of the anisotropic samples, compared to the isotropic randomly distributed ones. Our analysis indicates that the development of elongated inclusion structures leads to the formation of magnetite and resin domains, causing this effect. We correlate the complexity of the inclusion structure with the observed thermal response through a multifractal and lacunarity analysis. All the experimental data are contrasted with the well known Maxwell–Garnett effective media approximation for composite materials. (paper)

  12. Influence of the Hydrophobicity of Polyelectrolytes on Polyelectrolyte Complex Formation and Complex Particle Structure and Shape

    Directory of Open Access Journals (Sweden)

    Gudrun Petzold

    2011-08-01

    Full Text Available Polyelectrolyte complexes (PECs were prepared by structural uniform and strongly charged cationic and anionic modified alternating maleic anhydride copolymers. The hydrophobicity of the polyelectrolytes was changed by the comonomers (ethylene, isobutylene and styrene. Additionally, the n−/n+ ratio of the molar charges of the polyelectrolytes and the procedure of formation were varied. The colloidal stability of the systems and the size, shape, and structure of the PEC particles were investigated by turbidimetry, dynamic light scattering (DLS and atomic force microscopy (AFM. Dynamic light scattering indicates that beside large PEC particle aggregates distinct smaller particles were formed by the copolymers which have the highest hydrophobicity (styrene. These findings could be proved by AFM. Fractal dimension (D, root mean square (RMS roughness and the surface profiles of the PEC particles adsorbed on mica allow the following conclusions: the higher the hydrophobicity of the polyelectrolytes, the broader is the particle size distribution and the minor is the swelling of the PEC particles. Hence, the most compact particles are formed with the very hydrophobic copolymer.

  13. Universal Curve of Optimum Thermoelectric Figures of Merit for Bulk and Low-Dimensional Semiconductors

    Science.gov (United States)

    Hung, Nguyen T.; Nugraha, Ahmad R. T.; Saito, Riichiro

    2018-02-01

    This paper is a contribution to the Physical Review Applied collection in memory of Mildred S. Dresselhaus. Analytical formulas for thermoelectric figures of merit and power factors are derived based on the one-band model. We find that there is a direct relationship between the optimum figures of merit and the optimum power factors of semiconductors despite of the fact that the two quantities are generally given by different values of chemical potentials. By introducing a dimensionless parameter consisting of the optimum power factor and lattice thermal conductivity (without electronic thermal conductivity), it is possible to unify optimum figures of merit of both bulk and low-dimensional semiconductors into a single universal curve that covers many materials with different dimensionalities.

  14. Inelastic light scattering by low-lying excitations of electrons in low-dimensional semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Pellegrini, V. [NEST CNR-INFM and Scuola Normale Superiore, Pisa (Italy); Pinczuk, A. [Department of Physics, Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027 (United States); Bell Laboratories, Lucent Technologies, Murray Hill, New Jersey (United States)

    2006-11-15

    The low-dimensional electron systems that reside in artificial semiconductor heterostructures of great perfection are a contemporary materials base for explorations of collective phenomena. Studies of low-lying elementary excitations by inelastic light scattering offer insights on properties such energetics, interactions and spin magnetization. We review here recent light scattering results obtained from two-dimensional (2D) quantum fluids in semiconductor heterostructures under extreme conditions of low temperature and large magnetic field, where the quantum Hall phases are archetypes of novel behaviors. We also consider recent light scattering experiments that have probed the excitation spectra of few-electron states in semiconductor quantum dots. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  15. Salty popcorn in a homogeneous low-dimensional toy model of holographic QCD

    International Nuclear Information System (INIS)

    Elliot-Ripley, Matthew

    2017-01-01

    Recently, a homogeneous ansatz has been used to study cold dense nuclear matter in the Sakai–Sugimoto model of holographic QCD. To justify this homogeneous approximation we here investigate a homogeneous ansatz within a low-dimensional toy version of Sakai–Sugimoto to study finite baryon density configurations and compare it to full numerical solutions. We find the ansatz corresponds to enforcing a dyon salt arrangement in which the soliton solutions are split into half-soliton layers. Within this ansatz we find analogues of the proposed baryonic popcorn transitions, in which solutions split into multiple layers in the holographic direction. The homogeneous results are found to qualitatively match the full numerical solutions, lending confidence to the homogeneous approximations of the full Sakai–Sugimoto model. In addition, we find exact compact solutions in the high density, flat space limit which demonstrate the existence of further popcorn transitions to three layers and beyond. (paper)

  16. ABC-model analysis of gain-switched pulse characteristics in low-dimensional semiconductor lasers

    Science.gov (United States)

    Bao, Xumin; Liu, Yuejun; Weng, Guoen; Hu, Xiaobo; Chen, Shaoqiang

    2018-01-01

    The gain-switching dynamics of low-dimensional semiconductor lasers is simulated numerically by using a two-dimensional rate-equation model. Use is also made of the ABC model, where the carrier recombination rate is described by a function of carrier densities including Shockley - Read - Hall (SRH) recombination coefficient A, spontaneous emission coefficient B and Auger recombination coefficient C. Effects of the ABC parameters on the ultrafast gain-switched pulse characteristics with high-density pulse excitation are analysed. It is found that while the parameter A has almost no obvious effects, the parameters B and C have distinctly different effects: B influences significantly the delay time of the gain-switched pulse, while C affects mainly the pulse intensity.

  17. A Review on the Low-Dimensional and Hybridized Nanostructured Diamond Films

    Directory of Open Access Journals (Sweden)

    Hongdong Li

    2015-01-01

    Full Text Available In the last decade, besides the breakthrough of high-rate growth of chemical vapor deposited single-crystal diamonds, numerous nanostructured diamond films have been rapidly developed in the research fields of the diamond-based sciences and industrial applications. The low-dimensional diamonds of two-dimensional atomic-thick nanofilms and nanostructural diamond on the surface of bulk diamond films have been theoretically and experimentally investigated. In addition, the diamond-related hybrid nanostructures of n-type oxide/p-type diamond and n-type nitride/p-type diamond, having high performance physical and chemical properties, are proposed for further applications. In this review, we first briefly introduce the three categories of diamond nanostructures and then outline the current advances in these topics, including their design, fabrication, characterization, and properties. Finally, we address the remaining challenges in the research field and the future activities.

  18. A low-dimensional tool for predicting force decomposition coefficients for varying inflow conditions

    KAUST Repository

    Ghommem, Mehdi; Akhtar, Imran; Hajj, M. R.

    2013-01-01

    We develop a low-dimensional tool to predict the effects of unsteadiness in the inflow on force coefficients acting on a circular cylinder using proper orthogonal decomposition (POD) modes from steady flow simulations. The approach is based on combining POD and linear stochastic estimator (LSE) techniques. We use POD to derive a reduced-order model (ROM) to reconstruct the velocity field. To overcome the difficulty of developing a ROM using Poisson's equation, we relate the pressure field to the velocity field through a mapping function based on LSE. The use of this approach to derive force decomposition coefficients (FDCs) under unsteady mean flow from basis functions of the steady flow is illustrated. For both steady and unsteady cases, the final outcome is a representation of the lift and drag coefficients in terms of velocity and pressure temporal coefficients. Such a representation could serve as the basis for implementing control strategies or conducting uncertainty quantification. Copyright © 2013 Inderscience Enterprises Ltd.

  19. Structural insights into the mycobacteria transcription initiation complex from analysis of X-ray crystal structures

    Energy Technology Data Exchange (ETDEWEB)

    Hubin, Elizabeth A.; Lilic, Mirjana; Darst, Seth A.; Campbell, Elizabeth A.

    2017-07-13

    The mycobacteria RNA polymerase (RNAP) is a target for antimicrobials against tuberculosis, motivating structure/function studies. Here we report a 3.2 Å-resolution crystal structure of a Mycobacterium smegmatis (Msm) open promoter complex (RPo), along with structural analysis of the Msm RPo and a previously reported 2.76 Å-resolution crystal structure of an Msm transcription initiation complex with a promoter DNA fragment. We observe the interaction of the Msm RNAP α-subunit C-terminal domain (αCTD) with DNA, and we provide evidence that the αCTD may play a role in Mtb transcription regulation. Our results reveal the structure of an Actinobacteria-unique insert of the RNAP β' subunit. Finally, our analysis reveals the disposition of the N-terminal segment of Msm σA, which may comprise an intrinsically disordered protein domain unique to mycobacteria. The clade-specific features of the mycobacteria RNAP provide clues to the profound instability of mycobacteria RPo compared with E. coli.

  20. The complex planetary synchronization structure of the solar system

    Science.gov (United States)

    Scafetta, N.

    2014-01-01

    The complex planetary synchronization structure of the solar system, which since Pythagoras of Samos (ca. 570-495 BC) is known as the music of the spheres, is briefly reviewed from the Renaissance up to contemporary research. Copernicus' heliocentric model from 1543 suggested that the planets of our solar system form a kind of mutually ordered and quasi-synchronized system. From 1596 to 1619 Kepler formulated preliminary mathematical relations of approximate commensurabilities among the planets, which were later reformulated in the Titius-Bode rule (1766-1772), which successfully predicted the orbital position of Ceres and Uranus. Following the discovery of the ~ 11 yr sunspot cycle, in 1859 Wolf suggested that the observed solar variability could be approximately synchronized with the orbital movements of Venus, Earth, Jupiter and Saturn. Modern research has further confirmed that (1) the planetary orbital periods can be approximately deduced from a simple system of resonant frequencies; (2) the solar system oscillates with a specific set of gravitational frequencies, and many of them (e.g., within the range between 3 yr and 100 yr) can be approximately constructed as harmonics of a base period of ~ 178.38 yr; and (3) solar and climate records are also characterized by planetary harmonics from the monthly to the millennial timescales. This short review concludes with an emphasis on the contribution of the author's research on the empirical evidences and physical modeling of both solar and climate variability based on astronomical harmonics. The general conclusion is that the solar system works as a resonator characterized by a specific harmonic planetary structure that also synchronizes the Sun's activity and the Earth's climate. The special issue Pattern in solar variability, their planetary origin and terrestrial impacts (Mörner et al., 2013) further develops the ideas about the planetary-solar-terrestrial interaction with the personal contribution of 10

  1. Structural characterization of core-bradavidin in complex with biotin

    Science.gov (United States)

    Agrawal, Nitin; Määttä, Juha A. E.; Kulomaa, Markku S.; Hytönen, Vesa P.; Johnson, Mark S.; Airenne, Tomi T.

    2017-01-01

    Bradavidin is a tetrameric biotin-binding protein similar to chicken avidin and bacterial streptavidin, and was originally cloned from the nitrogen-fixing bacteria Bradyrhizobium diazoefficiens. We have previously reported the crystal structure of the full-length, wild-type (wt) bradavidin with 138 amino acids, where the C-terminal residues Gly129-Lys138 (“Brad-tag”) act as an intrinsic ligand (i.e. Gly129-Lys138 bind into the biotin-binding site of an adjacent subunit within the same tetramer) and has potential as an affinity tag for biotechnological purposes. Here, the X-ray structure of core-bradavidin lacking the C-terminal residues Gly114-Lys138, and hence missing the Brad-tag, was crystallized in complex with biotin at 1.60 Å resolution [PDB:4BBO]. We also report a homology model of rhodavidin, an avidin-like protein from Rhodopseudomonas palustris, and of an avidin-like protein from Bradyrhizobium sp. Ai1a-2, both of which have the Brad-tag sequence at their C-terminus. Moreover, core-bradavidin V1, an engineered variant of the original core-bradavidin, was also expressed at high levels in E. coli, as well as a double mutant (Cys39Ala and Cys69Ala) of core-bradavidin (CC mutant). Our data help us to further engineer the core-bradavidin–Brad-tag pair for biotechnological assays and chemical biology applications, and provide deeper insight into the biotin-binding mode of bradavidin. PMID:28426764

  2. Structural characterization of core-bradavidin in complex with biotin.

    Directory of Open Access Journals (Sweden)

    Nitin Agrawal

    Full Text Available Bradavidin is a tetrameric biotin-binding protein similar to chicken avidin and bacterial streptavidin, and was originally cloned from the nitrogen-fixing bacteria Bradyrhizobium diazoefficiens. We have previously reported the crystal structure of the full-length, wild-type (wt bradavidin with 138 amino acids, where the C-terminal residues Gly129-Lys138 ("Brad-tag" act as an intrinsic ligand (i.e. Gly129-Lys138 bind into the biotin-binding site of an adjacent subunit within the same tetramer and has potential as an affinity tag for biotechnological purposes. Here, the X-ray structure of core-bradavidin lacking the C-terminal residues Gly114-Lys138, and hence missing the Brad-tag, was crystallized in complex with biotin at 1.60 Å resolution [PDB:4BBO]. We also report a homology model of rhodavidin, an avidin-like protein from Rhodopseudomonas palustris, and of an avidin-like protein from Bradyrhizobium sp. Ai1a-2, both of which have the Brad-tag sequence at their C-terminus. Moreover, core-bradavidin V1, an engineered variant of the original core-bradavidin, was also expressed at high levels in E. coli, as well as a double mutant (Cys39Ala and Cys69Ala of core-bradavidin (CC mutant. Our data help us to further engineer the core-bradavidin-Brad-tag pair for biotechnological assays and chemical biology applications, and provide deeper insight into the biotin-binding mode of bradavidin.

  3. Structure, complexity and cooperation in parallel external chat interactions

    Directory of Open Access Journals (Sweden)

    Anette Grønning

    2012-09-01

    Full Text Available This article examines structure, complexity and cooperation in external chat interactions at the workplace in which one of the participants is taking part in multiple parallel conversations. The investigation is based on an analysis of nine chat interactions in a work-related context, with particular focus on the content of the parallel time spans of the chat interactions. The analysis was inspired by applied conversation analysis (CA. The empirical material has been placed at my disposal by Kristelig Fagbevægelse (Krifa, which is Denmark’s third-largest trade union. The article’s overall focus is on “turn-taking organisation as the fundamental and generic aspect of interaction organisation” (Drew & Heritage, 1992, p. 25, including the use of turn-taking rules, adjacency pairs, and the importance of pauses. Even though the employee and the union members do not know one another and cannot see, hear, or touch one another, it is possible to detect an informal, pleasant tone in their interactions. This challenges the basically asymmetrical relationship between employee and customer, and one can sense a further level of asymmetry. In terms of medium, chat interactions exist via various references to other media, including telephone calls and e-mails.

  4. Investigation of rare earth complexes with pyridoxalydenamino acids by optical methods. Structure of complexes on basis of hydrophobic amino acids

    International Nuclear Information System (INIS)

    Zolin, V.F.; Koreneva, L.G.; Serbinova, T.A.; Tsaryuk, V.I.

    1975-01-01

    The structure of pyridoxalidene amino acid complexes was studied by circular dichroism, magnetic circular dichroism and luminescence spectroscopy. It was shown that these are two-ligand complexes, whereby in the case of those based on valine, leucine and isoleucine the chromophores are almost perpendicular to one another. In the case of complexes based on glycine and alanine the co-ordination sphere is strongly deformed. (author)

  5. Atomic Resolution Imaging of Nanoscale Structural Ordering in a Complex Metal Oxide Catalyst

    KAUST Repository

    Zhu, Yihan; Wang, Qingxiao; Zhao, Lan; Teng, Baiyang; Lu, Weimin; Han, Yu

    2012-01-01

    The determination of the atomic structure of a functional material is crucial to understanding its "structure-to-property" relationship (e.g., the active sites in a catalyst), which is however challenging if the structure possesses complex

  6. Collisional family structure within the Nysa-Polana complex

    Science.gov (United States)

    Dykhuis, Melissa J.; Greenberg, Richard

    2015-05-01

    The Nysa-Polana complex is a group of low-inclination asteroid families in the inner main belt, bounded in semimajor axis by the Mars-crossing region and the Jupiter 3:1 mean-motion resonance. This group is important as the most likely source region for the target of the OSIRIS-REx mission, (101955) Bennu; however, family membership in the region is complicated by the presence of several dynamically overlapping families with a range of surface reflectance properties. The large S-type structure in the region appears to be associated with the parent body (135) Hertha, and displays an (eP,aP) correlation consistent with a collision event near true anomaly of ∼180° with ejecta velocity vej ∼ 285m /s . The ejecta distribution from a collision with these orbital properties is predicted to have a maximum semimajor axis dispersion of δaej = 0.005 ± 0.008AU , which constitutes only a small fraction (7%) of the observed semimajor axis dispersion, the rest of which is attributed to the Yarkovsky effect. The age of the family is inferred from the Yarkovsky dispersion to be 300-50+60 My. Objects in a smaller cluster that overlaps the large Hertha family in proper orbital element space have reflectance properties more consistent with the X-type (135) Hertha than the surrounding S-type family. These objects form a distinct Yarkovsky "V" signature in (aP, H) space, consistent with a more recent collision, which appears to also be dynamically connected to (135) Hertha. Production of two families with different reflectance properties from a single parent could result from the partial differentiation of the parent, shock darkening effects, or other causes. The Nysa-Polana complex also contains a low-albedo family associated with (142) Polana (called "New Polana" by Walsh et al. (Walsh, K.J. et al. [2013]. Icarus 225, 283-297)), and two other low-albedo families associated with (495) Eulalia. The second Eulalia family may be a high-aP , low-eP , low-iP component of the first

  7. Food-derived carbohydrates--structural complexity and functional diversity.

    Science.gov (United States)

    Tharanathan, Rudrapatnam N

    2002-01-01

    Carbohydrates are biomolecules abundantly available in nature. They are found in bewildering types ranging from simple sugars through oligo- and polysaccharides to glycoconjugates and saccharide complexes, each exhibiting characteristic bio-physiological and/or nutritional functions both in in vivo and in vitro systems. For example, their presence or inclusion in food dictates the texture (body) and gives desirable customer appeal (satisfaction), or their inclusion in the diet offers beneficial effects of great therapeutic value. Thus, carbohydrates are integrally involved in a multitude of biological functions such as regulation of the immune system, cellular signaling (communication), cell malignancy, antiinfection responses, host-pathogen interactions, etc. If starch is considered the major energy storage carbohydrate, the gums/mucilages and other non-starch carbohydrates are of structural significance. The most investigated properties of starch are its gelatinization and melting behavior, especially during food processing. This has led to the development of the food polymer science approach, which has enabled a new interpretive and experimental frame work for the study of the plasticizing influence of simple molecules such as water, sugars, etc. on food systems that are kinetically constrained. Starch, although considered fully digestible, has been challenged, and starch is found to be partly indigestible in the GI tract of humans. This fraction of starch-resisting digestion in vivo is known as resistant starch (RS). The latter, due to its excellent fermentative capacity in the gut, especially yielding butyric acid is considered a new tool for the creation of fiber-rich foods, which are of nutraceutical importance. By a careful control of the processing conditions the content of RS, a man-made fiber, can be increased to as high as 30%. Arabinoxylans are the major endospermic cell wall polysaccharides of cereals. In wheat they are found complexed with ferulic

  8. Structural characterization of inclusion complex of arbutin and ...

    African Journals Online (AJOL)

    Scanning electron micrographs of the inclusion complex showed that the original morphology of both components disappeared, and some tiny aggregates of amorphous areas of irregular size were present, revealing that the arbutin was dispersed in HP-β-CD. The powder XRD pattern of the inclusion complex was more ...

  9. Zinc(II) complexes of carboxamide derivatives: Crystal structures ...

    Indian Academy of Sciences (India)

    can form complexes with a variety of metal ions. Recently, bi- ... tural analyses of both ligands and complex 1 by single crystal X-ray ..... software over a Red Hat Linux IBM cluster using den- .... Change in the relative viscosity (η/ηo)1/3 of CT-.

  10. The structure and singularities of quotient arc complexes

    DEFF Research Database (Denmark)

    Penner, Robert

    2008-01-01

    A well-known combinatorial fact is that the simplicial complex consisting of disjointly embedded chords in a convex planar polygon is a sphere. For any surface F with non-empty boundary, there is an analogous complex QA(F) consisting of equivalence classes of arcs in F connecting a given finite set...

  11. Structural variety in solvated lanthanoid (III) halide complexes

    International Nuclear Information System (INIS)

    Deacon, G.B; Feng, T.; Scott, N.M.; Junk, P.C.; James Cook University, Townsville, QLD; Meyer, G.; Skelton, B.W.; White, A.H.

    2000-01-01

    Treatment of lanthanum metal with CH 2 Br 2 or CH 2 I 2 in tetrahydrofuran (thf) under ultrasound conditions yields the corresponding [LaX 3 (thf) 4 ] (X Br, I) complexes in good yield. Recrystallization of [LaBr 3 (thf) 4 ] from 1,2-dimethoxyethane (dme) or bis(2-methoxyethyl) ether (dig-lyme) generates [LaBr 2 (μ-Br)(dme) 2 ] 2 and [LaBr 2 (dig-lyme) 2 ][LaBr 4 (diglyme)]. Treatment of lanthanoid metals with hexachloroethane in dme yields [LnCl 3 (dme) 2 ] (Ln = La, Nd, Er or Yb) and in acetonitrile [YbCl 2 (MeCN) 5 ] 2 [YbCl 3 (MeCN)(-Cl) 2 YbCl 3 (MeCN)]. The reaction of Yb metal pieces with 1,2-dibromoethane in thf and dme gave single crystals of [YbBr 3 (thf) 3 ] and [YbBr 3 (dme) 2 ], respectively. The X-ray determined structure of [LaBr 3 (thf) 4 ] shows a seven-coordinate monomer with pentagonal-bipyramidal stereochemistry and apical bromide ligands. For [YbBr 3 (thf) 3 ], a monomeric structure with mer-octahedral stereochemistry is observed. In [LaBr 2 (μ-Br)(dme) 2 ] 2 , two eight-coordinate La centres are linked by two bridging bromides. The dme ligands have a trans relationship to each other, and cis terminal bromides are transoid to the bridging bromides with dodecahedral stereochemistry for La. By contrast, the 1: 1.5 diglyme adduct is found to be ionic [LaBr 2 (diglyme) 2 ][LaBr 4 (diglyme)], with an eight-coordinate bicapped trigonal-prismatic lanthanum cation and a seven-coordinate pentagonal-bipyramidal lanthanum anion. In the cation, the bromide ligands are cis to each other, and in the anion, two bromides are equatorial and two are axial. In [YbBr 3 (dme) 2 ], [YbCl 3 (dme) 2 ] and [ErCl 3 (dme) 2 ], a seven-coordinate pentagonal-bipyramidal arrangement exists with apical halogen ligands. Far-infrared data, and in particular the absence of absorptions attributable to I(La-Cl ter ), suggest that [LaCl 3 (dme)] is polymeric with six bridging chlorides per lanthanum. For [YbCl 2 (MeCN) 5 ] 2 [YbCl 3 (MeCN)(-Cl) 2 YbCl 3 -(MeCN)], a remarkable

  12. Quantum chemical prediction of antennae structures in lanthanide complexes

    International Nuclear Information System (INIS)

    Ottonelli, M.; Musso, G.F.; Rizzo, F.; Dellepiane, G.; Porzio, W.; Destri, S.

    2008-01-01

    In this paper the quantum chemical semiempirical procedure recently proposed by us to predict ground- and excited-state geometries of lanthanide complexes, the pseudo coordination centre method (PCC), is preliminarily compared with the semiempirical sparkle model for the calculation of lanthanide complexes (SMLC). Contrary to the SMLC method, where the rare-earth ion is replaced by a reparameterized sparkle atom, in our approach we replace it with a metal ion which is already present in the chosen semiempirical parameterization. This implies that in the optimization of the geometry of the complexes a different weight is implicitly given to the complex region including the rare-earth ion and its neighbour atoms with respect to the region of the ligands aggregate. As a consequence our approach is expected to reproduce better than the SMLC one the geometry of the ligands aggregate embedded in the complex, while the contrary happens for the coordination distances

  13. Model-based flaw localization from perturbations in the dynamic response of complex mechanical structures

    Energy Technology Data Exchange (ETDEWEB)

    Chambers, D H

    2009-02-24

    A new method of locating structural damage using measured differences in vibrational response and a numerical model of the undamaged structure has been presented. This method is particularly suited for complex structures with little or no symmetry. In a prior study the method successively located simulated damage from measurements of the vibrational response on two simple structures. Here we demonstrate that it can locate simulated damage in a complex structure. A numerical model of a complex structure was used to calculate the structural response before and after the introduction of a void. The method can now be considered for application to structures of programmatic interest. It could be used to monitor the structural integrity of complex mechanical structures and assemblies over their lifetimes. This would allow early detection of damage, when repair is relatively easy and inexpensive. It would also allow one to schedule maintenance based on actual damage instead of a time schedule.

  14. Photochemical modification of magnetic properties in organic low-dimensional conductors

    International Nuclear Information System (INIS)

    Naito, Toshio; Kakizaki, Akihiro; Wakeshima, Makoto; Hinatsu, Yukio; Inabe, Tamotsu

    2009-01-01

    Magnetic properties of organic charge transfer salts Ag(DX) 2 (DX=2,5-dihalogeno-N,N'-dicyanoquinonediimine; X=Cl, Br, I) were modified by UV irradiation from paramagnetism to diamagnetism in an irreversible way. The temperature dependence of susceptibility revealed that such change in magnetic behavior could be continuously controlled by the duration of irradiation. The observation with scanning electron microprobe revealed that the original appearance of samples, e.g. black well-defined needle-shaped shiny single crystals, remained after irradiation irrespective of the irradiation conditions and the duration. Thermochemical analysis and X-ray diffraction study demonstrated that the change in the physical properties were due to (partial) decomposition of Ag(DX) 2 to AgX, which was incorporated in the original Ag(DX) 2 lattices. Because the physical properties of low-dimensional organic conductors are very sensitive to lattice defects, even a small amount of AgX could effectively modify the electronic properties of Ag(DX) 2 without making the original crystalline appearance collapse. - Graphical abstract: By UV irradiation with appropriate masks, a part of single crystal of organic conductors irreversibly turned diamagnetic retaining their original crystalline shapes.

  15. Low dimensional chaotic models for the plague epidemic in Bombay (1896–1911)

    International Nuclear Information System (INIS)

    Mangiarotti, Sylvain

    2015-01-01

    A plague epidemic broke out in Bombay in 1896 and became endemic. From 1905 to 1911, the epidemic was closely monitored by an Advisory Committee appointed to investigate the causes of the disease in any way. An impressive quantity of information was gathered, analyzed and published. Published data include records of the number of people who died from plague, and of the two main populations of rodents which were infected by plague in Bombay city. In the present paper, these data are revisited using a global modeling technique. This technique is applied to both single and multivariate observational time series. Several models are obtained for which a chaotic behavior can be observed. Obtaining such models proves that the dynamics of plague can be approximated by low-dimensional deterministic systems that can produce chaos. The multivariate models give a strong argument for interactive couplings between the epidemic and the epizootics of the two main species of rat. An interpretation of this coupling is given.

  16. Using postural synergies to animate a low-dimensional hand avatar in haptic simulation.

    Science.gov (United States)

    Mulatto, Sara; Formaglio, Alessandro; Malvezzi, Monica; Prattichizzo, Domenico

    2013-01-01

    A technique to animate a realistic hand avatar with 20 DoFs based on the biomechanics of the human hand is presented. The animation does not use any sensor glove or advanced tracker with markers. The proposed approach is based on the knowledge of a set of kinematic constraints on the model of the hand, referred to as postural synergies, which allows to represent the hand posture using a number of variables lower than the number of joints of the hand model. This low-dimensional set of parameters is estimated from direct measurement of the motion of thumb and index finger tracked using two haptic devices. A kinematic inversion algorithm has been developed, which takes synergies into account and estimates the kinematic configuration of the whole hand, i.e., also of the fingers whose end tips are not directly tracked by the two haptic devices. The hand skin is deformable and its deformation is computed using a linear vertex blending technique. The proposed synergy-based animation of the hand avatar involves only algebraic computations and is suitable for real-time implementation as required in haptics.

  17. Low-dimensional recurrent neural network-based Kalman filter for speech enhancement.

    Science.gov (United States)

    Xia, Youshen; Wang, Jun

    2015-07-01

    This paper proposes a new recurrent neural network-based Kalman filter for speech enhancement, based on a noise-constrained least squares estimate. The parameters of speech signal modeled as autoregressive process are first estimated by using the proposed recurrent neural network and the speech signal is then recovered from Kalman filtering. The proposed recurrent neural network is globally asymptomatically stable to the noise-constrained estimate. Because the noise-constrained estimate has a robust performance against non-Gaussian noise, the proposed recurrent neural network-based speech enhancement algorithm can minimize the estimation error of Kalman filter parameters in non-Gaussian noise. Furthermore, having a low-dimensional model feature, the proposed neural network-based speech enhancement algorithm has a much faster speed than two existing recurrent neural networks-based speech enhancement algorithms. Simulation results show that the proposed recurrent neural network-based speech enhancement algorithm can produce a good performance with fast computation and noise reduction. Copyright © 2015 Elsevier Ltd. All rights reserved.

  18. Towards room-temperature superconductivity in low-dimensional C60 nanoarrays: An ab initio study

    Science.gov (United States)

    Erbahar, Dogan; Liu, Dan; Berber, Savas; Tománek, David

    2018-04-01

    We propose to raise the critical temperature Tc for superconductivity in doped C60 molecular crystals by increasing the electronic density of states at the Fermi level N (EF) and thus the electron-phonon coupling constant in low-dimensional C60 nanoarrays. We consider both electron and hole dopings and present numerical results for N (EF) , which increases with the decreasing bandwidth of the partly filled hu- and t1 u-derived frontier bands with the decreasing coordination number of C60. Whereas a significant increase in N (EF) occurs in two-dimensional (2D) arrays of doped C60 intercalated in-between graphene layers, we propose that the highest-Tc values approaching room temperature may occur in bundles of nanotubes filled by one-dimensional (1D) arrays of externally doped C60 or La @C60 or in diluted three-dimensional (3D) crystals where quasi-1D arrangements of C60 form percolation paths.

  19. A low-dimensional tool for predicting force decomposition coefficients for varying inflow conditions

    KAUST Repository

    Ghommem, Mehdi

    2013-01-01

    We develop a low-dimensional tool to predict the effects of unsteadiness in the inflow on force coefficients acting on a circular cylinder using proper orthogonal decomposition (POD) modes from steady flow simulations. The approach is based on combining POD and linear stochastic estimator (LSE) techniques. We use POD to derive a reduced-order model (ROM) to reconstruct the velocity field. To overcome the difficulty of developing a ROM using Poisson\\'s equation, we relate the pressure field to the velocity field through a mapping function based on LSE. The use of this approach to derive force decomposition coefficients (FDCs) under unsteady mean flow from basis functions of the steady flow is illustrated. For both steady and unsteady cases, the final outcome is a representation of the lift and drag coefficients in terms of velocity and pressure temporal coefficients. Such a representation could serve as the basis for implementing control strategies or conducting uncertainty quantification. Copyright © 2013 Inderscience Enterprises Ltd.

  20. On low-dimensional models at NMR line shape analysis in nanomaterial systems

    Science.gov (United States)

    Kucherov, M. M.; Falaleev, O. V.

    2018-03-01

    We present a model of localized spin dynamics at room temperature for the low-dimensional solid-state spin system, which contains small ensembles of magnetic nuclei (N ~ 40). The standard spin Hamiltonian (XXZ model) is the sum of the Zeeman term in a strong external magnetic field and the magnetic dipole interaction secular term. The 19F spins in a single crystal of fluorapatite [Ca5(PO4)3F] have often been used to approximate a one-dimensional spin system. If the constant external field is parallel to the c axis, the 3D 19F system may be treated as a collection of many identical spin chains. When considering the longitudinal part of the secular term, we suggest that transverse component of a spin in a certain site rotates in a constant local magnetic field. This field changes if the spin jumps to another site. On return, this spin continues to rotate in the former field. Then we expand the density matrix in a set of eigenoperators of the Zeeman Hamiltonian. A system of coupled differential equations for the expansion coefficients then solved by straightforward numerical methods, and the fluorine NMR line shapes of fluorapatite for different chain lengths are calculated.

  1. Epidemic spreading on complex networks with community structures

    NARCIS (Netherlands)

    Stegehuis, C.; van der Hofstad, R.W.; van Leeuwaarden, J.S.H.

    2016-01-01

    Many real-world networks display a community structure. We study two random graph models that create a network with similar community structure as a given network. One model preserves the exact community structure of the original network, while the other model only preserves the set of communities

  2. Structural systematics of some metal complexes with 4,5 ...

    Indian Academy of Sciences (India)

    study reveals that each metal(II) centre in the four complexes adopts distorted octahedral geometry with MN6 ... potassium permanganate (E Merck, India), potassium. 717 ... The final reaction solu- ..... ble in water, methanol, acetonitrile, etc.

  3. NMR studies of structures of lanthanide dicarboxylate complexes in solution

    International Nuclear Information System (INIS)

    Choppin, G.R.; Kullberg, L.

    PMR pand 13 C shift data were measured for complexes of Pr(III), Eu(III) and Yb(III) with ethylene 1,2-dioxydiacetate (EDODA), ethylene 1,2-dithiodiacetate (EDSDA), and ethylene, 1,2-diaminodiacetate (EDDA). Solubility problems limited analysis of the EDSDA and EDDA data to qualitative evaluation. In the EDSDA complexes, the data indicate that the sulfur atoms do not participate in bonding to the lanthanide cations. Moreover, both carboxylate groups seem to bind Pr and Eu while Yb interacts with only a single carboxylate group. The EDDA complexes are tetradentate with long lived (NMR scale) Ln-N bonds. Shift theory allowed more quantitative analysis of the EDODA complexes. They are tetradentate with a puckered chelate ring and Ln-O(ether) distances of 2.3 A

  4. Structure of Coordination Complexes: The Synergy between NMR ...

    African Journals Online (AJOL)

    NICO

    determined by density functional theory (DFT) methods and the application of the Boltzmann equation, are in ... single crystals suitable for crystallography can be obtained, ...... NMR analysis of bonding in transition metal olefin complexes.

  5. Interpolymer complexation: comparisons of bulk and interfacial structures.

    Science.gov (United States)

    Cattoz, Beatrice; de Vos, Wiebe M; Cosgrove, Terence; Crossman, Martin; Espidel, Youssef; Prescott, Stuart W

    2015-04-14

    The interactions between the strong polyelectrolyte sodium poly(styrenesulfonate), NaPSS, and the neutral polymer poly(vinylpyrrolidone), PVP, were investigated in bulk and at the silica/solution interface using a combination of diffusion nuclear magnetic resonance spectroscopy (NMR), small-angle neutron scattering (SANS), solvent relaxation NMR, and ellipsometry. We show for the first time that complex formation occurs between NaPSS and PVP in solution; the complexes formed were shown not to be influenced by pH variation, whereas increasing the ionic strength increases the complexation of NaPSS but does not influence the PVP directly. The complexes formed contained a large proportion of NaPSS. Study of these interactions at the silica interface demonstrated that complexes also form at the nanoparticle interface where PVP is added in the system prior to NaPSS. For a constant PVP concentration and varying NaPSS concentration, the system remains stable until NaPSS is added in excess, which leads to depletion flocculation. Surface complex formation using the layer-by-layer technique was also reported at a planar silica interface.

  6. Testing and Analysis of Complex Structures to Improve CalcuRep

    National Research Council Canada - National Science Library

    Verhoeven, Stephan

    2000-01-01

    ...: The contractor shall investigate the performance of bonded composite repairs to complex metal aircraft structures in comparison with analytical predictions in order to verify new analytical models...

  7. Group actions, non-Kähler complex manifolds and SKT structures

    Directory of Open Access Journals (Sweden)

    Poddar Mainak

    2018-02-01

    Full Text Available We give a construction of integrable complex structures on the total space of a smooth principal bundle over a complex manifold, with an even dimensional compact Lie group as structure group, under certain conditions. This generalizes the constructions of complex structure on compact Lie groups by Samelson and Wang, and on principal torus bundles by Calabi-Eckmann and others. It also yields large classes of new examples of non-Kähler compact complex manifolds. Moreover, under suitable restrictions on the base manifold, the structure group, and characteristic classes, the total space of the principal bundle admits SKT metrics. This generalizes recent results of Grantcharov et al. We study the Picard group and the algebraic dimension of the total space in some cases. We also use a slightly generalized version of the construction to obtain (non-Kähler complex structures on tangential frame bundles of complex orbifolds.

  8. Ring and Volcano Structures Formed by a Metal Dipyrromethene Complex

    Energy Technology Data Exchange (ETDEWEB)

    Son, Seung Bae; Hahn, Jae Ryang [Chonbuk National Univ., Jeonju (Korea, Republic of); Miao, Qing; Shin, Jiyoung; Dolphin, David [Univ. of British Columbia, Columbia (Canada)

    2014-06-15

    Dichloromethane liquid droplets containing a cobalt dipyrromethene trimer deposited on a graphite surface were found to form coffee ring, toroid ring, or volcano dot structures due to the redistribution of the solute during solvent evaporation. The shapes and size distributions of the ring structures depended on the drying temperature. The shape differences were attributed to the fact that the solvent evaporation rate controlled the self-assembly process that yielded the coffee stain and pinhole structures.

  9. Temperature field simulation of complex structures in fire environment

    International Nuclear Information System (INIS)

    Li Weifen; Hao Zhiming; Li Minghai

    2010-01-01

    In this paper, the typical model of the system of dangerous goods - steel - wood composite structure including components of explosives is used as the research object. Using MARC program, the temperature field of the structure in the fire environment is simulated. Radiation, conduction and convection heat transfer within the gap of the structure are taken into account, contact heat transfer is also considered. The phenomenon of thermal decomposition of wood in high temperature is deal with by equivalent method. The results show that the temperature of the explosives is not high in the fire environment. The timber inside the composite structure has played a very good insulation effect of explosives.

  10. Structure and thermal expansion of NbC complex carbides

    International Nuclear Information System (INIS)

    Khatsinskaya, I.M.; Chaporova, I.N.; Cheburaeva, R.F.; Samojlov, A.I.; Logunov, A.V.; Ignatova, I.A.; Dodonova, L.P.

    1983-01-01

    Alloying dependences of the crystal lattice parameters at indoor temperature and coefficient of thermal linear exspansion within a 373-1273 K range are determined for complex NbC-base carbides by the method of mathematical expemental design. It is shown that temperature changes in the linear expansion coefficient of certain complex carbides as distinct from NbC have an anomaly (minimum) within 773-973 K caused by occurring reversible phase transformations. An increase in the coefficient of thermal linear expansion and a decrease in hardness of NbC-base tungsten-, molybdenum-, vanadium- and hafnium-alloyed carbides show a weakening of a total chemical bond in the complex carbides during alloying

  11. Complex structure of Kerr geometry and rotating 'photon rocket' solutions

    International Nuclear Information System (INIS)

    Burinskii, Alexander

    2003-01-01

    In the frame of the Kerr-Schild approach, we obtain a generalization of the Kerr solution to a nonstationary case corresponding to a rotating source moving with arbitrary acceleration. Similar to the Kerr solution, the solutions obtained have geodesic and shearfree principal null congruence. The current parameters of the solutions are determined by a complex retarded-time construction via a given complex worldline of source. The real part of the complex worldline defines the values of the boost and acceleration while the imaginary part controls the rotation. The acceleration of the source is accompanied by lightlike radiation along the principal null congruence. The solutions obtained generalize to the rotating case the known Kinnersley class of the 'photon rocket' solutions

  12. Intercalation compounds of NbSe2 und SnSe2. Model systems for low-dimensional superconductors

    International Nuclear Information System (INIS)

    Herzinger, Michael

    2013-01-01

    Quasi-two-dimensional (2D) metal dichalcogenides have received considerable research interest since their complex anisotropic electronic properties can be controlled by the intercalation of donor species. Although layered dichalcogenides have been studied by many aspects of chemical and physical properties, their two-dimensional character is only poorly understood. The present work deals with the layer-shaped dichalcogenides SnSe 2 and NbSe 2 . The host-material SnSe 2 was synthesized by chemical transport with Iodine as transport agent in sealed quartz ampoules. The intercalation of the semiconducting layered single crystals SnSe 2 with the organometallic compound cobaltocene (CoCp 2 ) leads to superconductivity up to T = 8 K. Ex-situ intercalation studies show an intercalation-mechanism outgoing from the host material 2H-SnSe 2 in a stage-2 phase which goes over in a stage-1 phase for higher intercalation degrees. In addition, SnSe 2 {CoCp 2 } x show remarkable low-temperature properties e.g. the coexistence of superconductivity and magnetism in dependence of the staging and cobaltocene-content of the material. Starting from an intercalation degree of 17% CoCp 2 long range ordered magnetism (with increasing saturation magnetization) was observed in 18R-SnSe 2 {CoCp 2 } x . Furthermore SnSe 2 {CoCp 2 } x show an extremely sensitive superconducting pinning behavior in very small magnetic fields partially below B 2 -content. A phase diagram was developed in dependence of the degree of intercalation over the whole range of intercalation between 0 % and 33 %. For comparison of the low-temperature character of SnSe 2 {CoCp 2 } x , another layer-shaped superconductor NbSe 2 was intercalated with CoCp 2 . The layered high-k s-wave superconductor 2H-NbSe 2 belongs to the most prominent low-dimensional materials studied during the past fifty years. After the discovery of the high temperature superconductor MgB 2 , a benchmark system for multi-band superconductivity, NbSe 2

  13. Low Dimensional Embedding of Climate Data for Radio Astronomical Site Testing in the Colombian Andes

    Science.gov (United States)

    Chaparro Molano, Germán; Ramírez Suárez, Oscar Leonardo; Restrepo Gaitán, Oscar Alberto; Marcial Martínez Mercado, Alexander

    2017-10-01

    We set out to evaluate the potential of the Colombian Andes for millimeter-wave astronomical observations. Previous studies for astronomical site testing in this region have suggested that nighttime humidity and cloud cover conditions make most sites unsuitable for professional visible-light observations. Millimeter observations can be done during the day, but require that the precipitable water vapor column above a site stays below ˜10 mm. Due to a lack of direct radiometric or radiosonde measurements, we present a method for correlating climate data from weather stations to sites with a low precipitable water vapor column. We use unsupervised learning techniques to low dimensionally embed climate data (precipitation, rain days, relative humidity, and sunshine duration) in order to group together stations with similar long-term climate behavior. The data were taken over a period of 30 years by 2046 weather stations across the Colombian territory. We find six regions with unusually dry, clear-sky conditions, ranging in elevations from 2200 to 3800 masl. We evaluate the suitability of each region using a quality index derived from a Bayesian probabilistic analysis of the station type and elevation distributions. Two of these regions show a high probability of having an exceptionally low precipitable water vapor column. We compared our results with global precipitable water vapor maps and find a plausible geographical correlation with regions with low water vapor columns (˜10 mm) at an accuracy of ˜20 km. Our methods can be applied to similar data sets taken in other countries as a first step toward astronomical site evaluation.

  14. Complex network perspective on structure and function of ...

    Indian Academy of Sciences (India)

    of community social networks, which are dense node–node links within modules, but have sparser links between ... 3.2 Bow tie structure. The whole metabolic network of S. aureus is then decomposed into four parts based on the 'bow tie' structure (figure 2, table 2). It should be noted that most nodes in S, P and IS parts are ...

  15. Complex Hamiltonian Dynamics

    CERN Document Server

    Bountis, Tassos

    2012-01-01

    This book introduces and explores modern developments in the well established field of Hamiltonian dynamical systems. It focuses on high degree-of-freedom systems and the transitional regimes between regular and chaotic motion. The role of nonlinear normal modes is highlighted and the importance of low-dimensional tori in the resolution of the famous FPU paradox is emphasized. Novel powerful numerical methods are used to study localization phenomena and distinguish order from strongly and weakly chaotic regimes. The emerging hierarchy of complex structures in such regimes gives rise to particularly long-lived patterns and phenomena called quasi-stationary states, which are explored in particular in the concrete setting of one-dimensional Hamiltonian lattices and physical applications in condensed matter systems.  The self-contained and pedagogical approach is blended with a unique balance between mathematical rigor, physics insights and concrete applications. End of chapter exercises and (more demanding) res...

  16. Chaperonin Structure - The Large Multi-Subunit Protein Complex

    Directory of Open Access Journals (Sweden)

    Irena Roterman

    2009-03-01

    Full Text Available The multi sub-unit protein structure representing the chaperonins group is analyzed with respect to its hydrophobicity distribution. The proteins of this group assist protein folding supported by ATP. The specific axial symmetry GroEL structure (two rings of seven units stacked back to back - 524 aa each and the GroES (single ring of seven units - 97 aa each polypeptide chains are analyzed using the hydrophobicity distribution expressed as excess/deficiency all over the molecule to search for structure-to-function relationships. The empirically observed distribution of hydrophobic residues is confronted with the theoretical one representing the idealized hydrophobic core with hydrophilic residues exposure on the surface. The observed discrepancy between these two distributions seems to be aim-oriented, determining the structure-to-function relation. The hydrophobic force field structure generated by the chaperonin capsule is presented. Its possible influence on substrate folding is suggested.

  17. Using Plants to Explore the Nature & Structural Complexity of Life

    Science.gov (United States)

    Howard, Ava R.

    2014-01-01

    Use of real specimens brings the study of biology to life. This activity brings easily acquired plant specimens into the classroom to tackle common alternative conceptions regarding life, size, complexity, the nature of science, and plants as multicellular organisms. The activity occurs after a discussion of the characteristics of life and engages…

  18. Shear wave velocity structure of the Bushveld Complex, South Africa

    CSIR Research Space (South Africa)

    Kgaswane, EM

    2012-07-01

    Full Text Available crustal layers may be as high as 3.7–3.8 km/s, consistent with the presence of mafic lithologies. These results favor a continuous-sheet model for the Bushveld Complex in which the outcropping mafic layers of the western and eastern limbs are continuous...

  19. Structure and Stability of Complex Coacervate Core Micelles with Lysozyme

    NARCIS (Netherlands)

    Lindhoud, Saskia; de Vries, Renko; Norde, Willem; Cohen Stuart, Martinus Abraham

    2007-01-01

    Encapsulation of enzymes by polymers is a promising method to influence their activity and stability. Here, we explore the use of complex coacervate core micelles for encapsulation of enzymes. The core of the micelles consists of negatively charged blocks of the diblock copolymer PAA42PAAm417 and

  20. Structure and stability of complex coacervate core micelles with lysozyme

    NARCIS (Netherlands)

    Lindhoud, Saskia; de Vries, Renko; Norde, Willem; Cohen Stuart, Martien A.

    Encapsulation of enzymes by polymers is a promising method to influence their activity and stability. Here, we explore the use of complex coacervate core micelles for encapsulation of enzymes. The core of the micelles consists of negatively charged blocks of the diblock copolymer PAA(42)PAAm(417)

  1. Structural load inventory database for the Kansas City federal complex

    International Nuclear Information System (INIS)

    Hashimoto, P.S.; Johnson, M.W.; Nakaki, D.K.; Lynch, D.T.; Drury, M.A.

    1995-01-01

    A structural load inventory database (LID) has been developed to support configuration management at the DOE Kansas City Plant (KCP). The objective of the LID is to record loads supported by the plant structures and to provide rapid assessments of the impact of future facility modifications on structural adequacy. Development of the LID was initiated for the KCP's Main Manufacturing Building. Field walkdowns were performed to determine all significant loads supported by the structure, including the weight of piping, service equipment, etc. These loads were compiled in the LID. Structural analyses for natural phenomena hazards were performed in accordance with UCRL-15910. Software to calculate demands on the structural members due to gravity loads, total demands including both gravity and seismic loads, and structural member demand-to-capacity ratios were also developed and integrated into the LID. Operation of the LID is menu-driven. The LID user has options to review and print existing loads and corresponding demand-to-capacity ratios, and to update the supported loads and demand-to-capacity ratios for any future facility modifications

  2. Structure of local interactions in complex financial dynamics.

    Science.gov (United States)

    Jiang, X F; Chen, T T; Zheng, B

    2014-06-17

    With the network methods and random matrix theory, we investigate the interaction structure of communities in financial markets. In particular, based on the random matrix decomposition, we clarify that the local interactions between the business sectors (subsectors) are mainly contained in the sector mode. In the sector mode, the average correlation inside the sectors is positive, while that between the sectors is negative. Further, we explore the time evolution of the interaction structure of the business sectors, and observe that the local interaction structure changes dramatically during a financial bubble or crisis.

  3. A formalism for scattering of complex composite structures. I. Applications to branched structures of asymmetric sub-units

    DEFF Research Database (Denmark)

    Svaneborg, Carsten; Pedersen, Jan Skov

    2012-01-01

    to structural connectivity is completely decoupled from internal structure of the sub-units. This allows sub-units to be replaced by more complex structures. We illustrate the physical interpretation of the formalism diagrammatically. By applying a self-consistency requirement, we derive the pair distributions...

  4. Structure of β- N-dimethylamino-4-dodecyloxypropiophenone complexes with di- and polycarboxylic acids

    Science.gov (United States)

    Lebedeva, Tamara L.; Shandryuk, George A.; Sycheva, Tatyana I.; Bezborodov, Vladimir S.; Talroze, Raissa V.; Platé, Nicolai A.

    1995-07-01

    The type of bonds responsible for the complexation of di- and polyacids with the tertiary amine β- N-dimethylamino-4-dodecyloxypropiophenone is studied by means of FTIR spectroscopy. The complexes are shown to be stable due to strong H-bonding with partial charge transfer. The characteristic composition for complexes of polyacrylic, polymethacrylic and malonic acids is calculated as 2:1 (number of carboxylic groups per number of amine molecules) whereas glutaric acid forms complexes of different composition including 1:1. The characteristic composition results from the structure of the initial acid. The structures of both the characteristic complex and "excess" acid are also discussed.

  5. Amine free crystal structure: The crystal structure of d(CGCGCG)2 and methylamine complex crystal

    International Nuclear Information System (INIS)

    Ohishi, Hirofumi; Tsukamoto, Koji; Hiyama, Yoichi; Maezaki, Naoyoshi; Tanaka, Tetsuaki; Ishida, Toshimasa

    2006-01-01

    We succeeded in the crystallization of d(CGCGCG) 2 and methylamine Complex. The crystal was clear and of sufficient size to collect the X-ray crystallographic data up to 1.0 A resolution using synchrotron radiation. As a result of X-ray crystallographic analysis of 2F o - F c map was much clear and easily traced. It is First time monoamine co-crystallizes with d(CGCGCG) 2 . However, methylamine was not found from the complex crystal of d(CGCGCG) 2 and methylamine. Five Mg ions were found around d(CGCGCG) 2 molecules. These Mg ions neutralized the anion of 10 values of the phosphate group of DNA with five Mg 2+ . DNA stabilized only by a metallic ion and there is no example of analyzing the X-ray crystal structure like this. Mg ion stabilizes the conformation of Z-DNA. To use monoamine for crystallization of DNA, we found that we can get only d(CGCGCG) 2 and Mg cation crystal. Only Mg cation can stabilize the conformation of Z-DNA. The method of using the monoamine for the crystallization of DNA can be applied to the crystallization of DNA of long chain of length in the future like this

  6. Resolving complex chromosome structures during meiosis: versatile deployment of Smc5/6

    NARCIS (Netherlands)

    Verver, Dideke E.; Hwang, Grace H.; Jordan, Philip W.; Hamer, Geert

    2016-01-01

    The Smc5/6 complex, along with cohesin and condensin, is a member of the structural maintenance of chromosome (SMC) family, large ring-like protein complexes that are essential for chromatin structure and function. Thanks to numerous studies of the mitotic cell cycle, Smc5/6 has been implicated to

  7. Modeling data irregularities and structural complexities in data envelopment analysis

    CERN Document Server

    Zhu, Joe

    2007-01-01

    In a relatively short period of time, Data Envelopment Analysis (DEA) has grown into a powerful quantitative, analytical tool for measuring and evaluating performance. It has been successfully applied to a whole variety of problems in many different contexts worldwide. This book deals with the micro aspects of handling and modeling data issues in modeling DEA problems. DEA's use has grown with its capability of dealing with complex "service industry" and the "public service domain" types of problems that require modeling of both qualitative and quantitative data. This handbook treatment deals with specific data problems including: imprecise or inaccurate data; missing data; qualitative data; outliers; undesirable outputs; quality data; statistical analysis; software and other data aspects of modeling complex DEA problems. In addition, the book will demonstrate how to visualize DEA results when the data is more than 3-dimensional, and how to identify efficiency units quickly and accurately.

  8. Pentamethylcyclopentadienyl Zirconium and Hafnium Polyhydride Complexes : Synthesis, Structure, and Reactivity

    NARCIS (Netherlands)

    Visser, Cindy; Hende, Johannes R. van den; Meetsma, Auke; Hessen, Bart; Teuben, Jan H.

    2001-01-01

    The half-sandwich zirconium and hafnium N,N-dimethylaminopropyl complexes Cp*M[(CH2)3NMe2]Cl2 (Cp* = η5-C5Me5, M = Zr, 1; Hf, 2) and Cp*M[(CH2)3NMe2]2Cl (M = Zr, 3; Hf, 4) were synthesized by mono- or dialkylation of Cp*MCl3 with the corresponding alkyllithium and Grignard reagents. Hydrogenolysis

  9. Fundamentals of complex networks models, structures and dynamics

    CERN Document Server

    Chen, Guanrong; Li, Xiang

    2014-01-01

    Complex networks such as the Internet, WWW, transportationnetworks, power grids, biological neural networks, and scientificcooperation networks of all kinds provide challenges for futuretechnological development. In particular, advanced societies havebecome dependent on large infrastructural networks to an extentbeyond our capability to plan (modeling) and to operate (control).The recent spate of collapses in power grids and ongoing virusattacks on the Internet illustrate the need for knowledge aboutmodeling, analysis of behaviors, optimized planning and performancecontrol in such networks. F

  10. Structure of the Haro 6-5 complex

    International Nuclear Information System (INIS)

    Gledhill, T.M.; Warren-Smith, R.F.; Scarrott, S.M.

    1986-01-01

    An imaging polarization study of the Haro 6-5 complex including its emission-line jet feature is presented. The sources of illumination are identified and a geometrical interpretation for the system is suggested. In the R waveband the emission-line jet is linearly polarized at a level of 18 +- 2 per cent at PA 147 +- 8 0 , implying that it is a reflection phenomenon. The implications of this observation are discussed. (author)

  11. Synthesis, structure, redox and spectra of green iridium complexes ...

    Indian Academy of Sciences (India)

    Reactions of IrCl3 ⋅ H2O with the ligands, 2-[(phenylamino)phenylazo]pyridine (HL1a) and 2-[(-tolylamino)phenylazo]pyridine (HL1b) produce [Ir(L1)2]Cl (L1 = L1a, [1]Cl and L1 = L1b, [2]Cl) along with many unidentified products. The iridium complexes have been characterized by various techniques such as X-ray ...

  12. Structural and thermal characterization of ternary complexes of piroxicam and alanine with transition metals: Uranyl binary and ternary complexes of piroxicam. Spectroscopic characterization and properties of metal complexes

    Science.gov (United States)

    Mohamed, Gehad G.

    2005-12-01

    Ternary Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and UO 2(II) complexes with piroxicam (Pir) drug (H 2L 1) and dl-alanine (Ala) (HL 2) and also the binary UO 2(II) complex with Pir were studied. The structures of the complexes were elucidated using elemental, IR, molar conductance, magnetic moment, diffused reflectance and thermal analyses. The UO 2(II) binary complex was isolated in 1:2 ratio with the formula [UO 2(H 2L) 2](NO 3) 2. The ternary complexes were isolated in 1:1:1 (M:H 2L 1:L 2) ratios. The solid complexes were isolated in the general formulae [M(H 2L)(L 2)(Cl) n(H 2O) m]· yH 2O (M = Fe(III) ( n = 2, m = 0, y = 1), Co(II) ( n = 1, m = 1, y = 2) and Ni(II) ( n = 1, m = 1, y = 0)); [M(H 2L)(L 2)](X) z· yH 2O (M = Cu(II) (X = AcO, z = 1, y = 0), Zn(II) (X = AcO, z = 1, y = 3) and UO 2(II) (X = NO 3, z = 1, y = 2)). Pir behaves as a neutral bidentate ligand coordinated to the metal ions via the pyridine-N and carbonyl-O groups, while Ala behaves as a uninegatively bidentate ligand coordinated to the metal ions via the deprotonated carboxylate-O and amino-N. The magnetic and reflectance spectral data show that the complexes have octahedral geometry except Cu(II) and Zn(II) complexes have tetrahedral structures. The thermal decomposition of the complexes was discussed in relation to structure, and the thermodynamic parameters of the decomposition stages were evaluated.

  13. Actinide-specific complexing agents: their structural and solution chemistry

    International Nuclear Information System (INIS)

    Raymond, K.N.; Freeman, G.E.; Kappel, M.J.

    1983-07-01

    The synthesis of a series of tetracatecholate ligands designed to be specific for Pu(IV) and other actinide(IV) ions has been achieved. Although these compounds are very effective as in vivo plutonium removal agents, potentiometric and voltammetric data indicate that at neutral pH full complexation of the Pu(IV) ion by all four catecholate groups does not occur. Spectroscopic results indicate that the tetracatecholates, 3,4,3-LICAMS and 3,4,3-LICAMC, complex Am(III). The Am(IV)/(III)-catecholate couple (where catecholate = 3,4,3-LICAMS or 3,4,3-LICAMC) is not observed, but may not be observable due to the large currents associated with ligand oxidation. However, within the potential range where ligand oxidation does not occur, these experiments indicate that the reduction potential of free Am(IV)/(III) is probably greater than or equal to + 2.6 V vs NHE or higher. Proof of the complexation of americium in the trivalent oxidation state by 3,4,3-LICAMS and 3,4,3-LICAMC elimates the possibility of tetracatholates stabilizing Am(IV) in vivo

  14. Structure identification and adaptive synchronization of uncertain general complex dynamical networks

    Energy Technology Data Exchange (ETDEWEB)

    Xu Yuhua, E-mail: yuhuaxu2004@163.co [College of Information Science and Technology, Donghua University, Shanghai 201620 (China) and Department of Maths, Yunyang Teacher' s College, Hubei 442000 (China); Zhou Wuneng, E-mail: wnzhou@163.co [College of Information Science and Technology, Donghua University, Shanghai 201620 (China); Fang Jian' an [College of Information Science and Technology, Donghua University, Shanghai 201620 (China); Lu Hongqian [Shandong Institute of Light Industry, Shandong Jinan 250353 (China)

    2009-12-28

    This Letter proposes an approach to identify the topological structure and unknown parameters for uncertain general complex networks simultaneously. By designing effective adaptive controllers, we achieve synchronization between two complex networks. The unknown network topological structure and system parameters of uncertain general complex dynamical networks are identified simultaneously in the process of synchronization. Several useful criteria for synchronization are given. Finally, an illustrative example is presented to demonstrate the application of the theoretical results.

  15. Structure identification and adaptive synchronization of uncertain general complex dynamical networks

    International Nuclear Information System (INIS)

    Xu Yuhua; Zhou Wuneng; Fang Jian'an; Lu Hongqian

    2009-01-01

    This Letter proposes an approach to identify the topological structure and unknown parameters for uncertain general complex networks simultaneously. By designing effective adaptive controllers, we achieve synchronization between two complex networks. The unknown network topological structure and system parameters of uncertain general complex dynamical networks are identified simultaneously in the process of synchronization. Several useful criteria for synchronization are given. Finally, an illustrative example is presented to demonstrate the application of the theoretical results.

  16. Electronic structure and driving forces in {beta}-cyclodextrin: Diclofenac inclusion complexes

    Energy Technology Data Exchange (ETDEWEB)

    Bogdan, Diana [National Institute for Research and Development of Isotopic and Molecular Technologies, Donath street 71-103, 400293 Cluj-Napoca (Romania); Morari, C. [National Institute for Research and Development of Isotopic and Molecular Technologies, Donath street 71-103, 400293 Cluj-Napoca (Romania)]. E-mail: cristim@s3.itim-cj.ro

    2007-07-02

    We investigate the geometry and electronic structure for complexes of {beta}-cyclodextrin with diclofenac using DFT calculations. The effect of solvent is explicitly taken into account. This investigation allows us to draw meaningful conclusions upon the stability of the complex and the nature of the driving forces leading to the complexation process. In particular we emphasize the role of the water, by pointing out the changes in the solvent's electronic structure for different docking geometries.

  17. Electronic structure and driving forces in β-cyclodextrin: Diclofenac inclusion complexes

    International Nuclear Information System (INIS)

    Bogdan, Diana; Morari, C.

    2007-01-01

    We investigate the geometry and electronic structure for complexes of β-cyclodextrin with diclofenac using DFT calculations. The effect of solvent is explicitly taken into account. This investigation allows us to draw meaningful conclusions upon the stability of the complex and the nature of the driving forces leading to the complexation process. In particular we emphasize the role of the water, by pointing out the changes in the solvent's electronic structure for different docking geometries

  18. Growth and properties of low-dimensional III-V semiconductor nanowire heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Heiss, Martin

    2010-08-25

    In this work the properties of GaAs nanowire based heterostructures are investigated. The nanowires and their heterostructures are synthesized with Molecular Beam Epitaxy. The optical and structural properties are characterized by means of low temperature confocal micro-photoluminescence spectroscopy and Transmission Electron Microscopy. Molecular Beam Epitaxy is a versatile technique that allows to switch from radial to axial growth in order to cap the nanowires by an epitaxial prismatic AlGaAs/GaAs heterostructure. This can passivate surface states and improve the optical properties. The effect of such a passivation layer is studied by quantitative comparison of the diameter dependence of photoluminescence in passivated and unpassivated nanowires. The passivation is an important prerequisite for more complex axial heterostructures. Evidence for radial confinement effects is found in passivated nanowires with core diameters smaller than 70 nm. Furthermore, the polarization dependence of light absorption and emission is investigated. Two different types of axial heterostructures are studied that have the potential to further enhance the functionality of such nanowires. In a first step, the possibility of growth of axial InGaAs heterostructure in the Au-free Molecular Beam Epitaxy growth regime is investigated. Suitable growth conditions are identified and the growth temperature window for both GaAs and InGaAs nanowires is determined. At the optimum growth temperature for GaAs nanowires, the incorporation of indium in the structure is limited to a few percent. It is shown that by lowering the growth temperature the indium concentration in the structure can be increased up to 20%. The optical properties of the synthesized axial heterostructures are investigated by means of micro-photoluminescence spectroscopy and Transmission Electron Microscopy. The second type of axial nanowire heterostructure investigated in the present work is characterized by a change in crystal

  19. Insight into the structures and stabilities of Tc and Re DMSA complexes: A computational study

    International Nuclear Information System (INIS)

    Blanco González, Alejandro; Hernández Valdés, Daniel; García Fleitas, Ariel; Rodríguez Riera, Zalua; Jáuregui Haza, Ulises

    2016-01-01

    Meso-2,3-dimercaptosuccinic acid (DMSA) is used in nuclear medicine as ligand for preparation of radiopharmaceuticals for diagnostic and therapy. DMSA has been the subject of numerous investigations during the past three decades and new and significant information of the chemistry and pharmacology of DMSA complexes have emerged. In comparison to other ligands, the structure of some DMSA complexes is unclear up today. The structures and applications of DMSA complexes are strictly dependent on the chemical conditions of their preparation, especially pH and the ratio of components. A computational study of M-DMSA (M = Tc, Re) complexes has been performed using density functional theory. Different isomers for M(V) and M(III) complexes were study. The pH influence over ligand structures was taken into account and the solvent effect was evaluated using an implicit solvation model. The fully optimized complex syn-endo Re(V)-DMSA shows a geometry similar to the X-ray data and was used to validate the methodology. Moreover, new alternative structures for the renal agent 99mTc(III)-DMSA were proposed and computationally studied. For two complex structures, a larger stability respect to that proposed in the literature was obtained. Furthermore, Tc(V)-DMSA complexes are more stable than the Tc(III)-DMSA proposed structures. In general, Re complexes are more stables than the corresponding Tc ones. (author)

  20. Complex modular structure of large-scale brain networks

    Science.gov (United States)

    Valencia, M.; Pastor, M. A.; Fernández-Seara, M. A.; Artieda, J.; Martinerie, J.; Chavez, M.

    2009-06-01

    Modular structure is ubiquitous among real-world networks from related proteins to social groups. Here we analyze the modular organization of brain networks at a large scale (voxel level) extracted from functional magnetic resonance imaging signals. By using a random-walk-based method, we unveil the modularity of brain webs and show modules with a spatial distribution that matches anatomical structures with functional significance. The functional role of each node in the network is studied by analyzing its patterns of inter- and intramodular connections. Results suggest that the modular architecture constitutes the structural basis for the coexistence of functional integration of distant and specialized brain areas during normal brain activities at rest.

  1. Tuning structure of oppositely charged nanoparticle and protein complexes

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Sugam, E-mail: sugam@barc.gov.in; Aswal, V. K., E-mail: sugam@barc.gov.in [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai-400085 (India); Callow, P. [Institut Laue Langevin, DS/LSS, 6 rue Jules Horowitz, 38042 Grenoble Cedex 9 (France)

    2014-04-24

    Small-angle neutron scattering (SANS) has been used to probe the structures of anionic silica nanoparticles (LS30) and cationic lyszyme protein (M.W. 14.7kD, I.P. ∼ 11.4) by tuning their interaction through the pH variation. The protein adsorption on nanoparticles is found to be increasing with pH and determined by the electrostatic attraction between two components as well as repulsion between protein molecules. We show the strong electrostatic attraction between nanoparticles and protein molecules leads to protein-mediated aggregation of nanoparticles which are characterized by fractal structures. At pH 5, the protein adsorption gives rise to nanoparticle aggregation having surface fractal morphology with close packing of nanoparticles. The surface fractals transform to open structures of mass fractal morphology at higher pH (7 and 9) on approaching isoelectric point (I.P.)

  2. Algorithmic Complexity and Reprogrammability of Chemical Structure Networks

    KAUST Repository

    Zenil, Hector; Kiani, Narsis A.; Shang, Ming-mei; Tegner, Jesper

    2018-01-01

    Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the principles of algorithmic probability to chemical structure networks. We profile the sensitivity of the elements and covalent bonds in a chemical structure network algorithmically, asking whether reprogrammability affords information about thermodynamic and chemical processes involved in the transformation of different compound classes. We arrive at numerical results suggesting a correspondence between some physical, structural and functional properties. Our methods are capable of separating chemical classes that reflect functional and natural differences without considering any information about atomic and molecular properties. We conclude that these methods, with their links to chemoinformatics via algorithmic, probability hold promise for future research.

  3. Algorithmic Complexity and Reprogrammability of Chemical Structure Networks

    KAUST Repository

    Zenil, Hector

    2018-04-02

    Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the principles of algorithmic probability to chemical structure networks. We profile the sensitivity of the elements and covalent bonds in a chemical structure network algorithmically, asking whether reprogrammability affords information about thermodynamic and chemical processes involved in the transformation of different compound classes. We arrive at numerical results suggesting a correspondence between some physical, structural and functional properties. Our methods are capable of separating chemical classes that reflect functional and natural differences without considering any information about atomic and molecular properties. We conclude that these methods, with their links to chemoinformatics via algorithmic, probability hold promise for future research.

  4. Algorithmic Complexity and Reprogrammability of Chemical Structure Networks

    KAUST Repository

    Zenil, Hector

    2018-02-16

    Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the principles of algorithmic probability to chemical structure networks. We profile the sensitivity of the elements and covalent bonds in a chemical structure network algorithmically, asking whether reprogrammability affords information about thermodynamic and chemical processes involved in the transformation of different compound classes. We arrive at numerical results suggesting a correspondence between some physical, structural and functional properties. Our methods are capable of separating chemical classes that reflect functional and natural differences without considering any information about atomic and molecular properties. We conclude that these methods, with their links to chemoinformatics via algorithmic, probability hold promise for future research.

  5. Topological properties of complex networks in protein structures

    Science.gov (United States)

    Kim, Kyungsik; Jung, Jae-Won; Min, Seungsik

    2014-03-01

    We study topological properties of networks in structural classification of proteins. We model the native-state protein structure as a network made of its constituent amino-acids and their interactions. We treat four structural classes of proteins composed predominantly of α helices and β sheets and consider several proteins from each of these classes whose sizes range from amino acids of the Protein Data Bank. Particularly, we simulate and analyze the network metrics such as the mean degree, the probability distribution of degree, the clustering coefficient, the characteristic path length, the local efficiency, and the cost. This work was supported by the KMAR and DP under Grant WISE project (153-3100-3133-302-350).

  6. Information Geometric Complexity of a Trivariate Gaussian Statistical Model

    Directory of Open Access Journals (Sweden)

    Domenico Felice

    2014-05-01

    Full Text Available We evaluate the information geometric complexity of entropic motion on low-dimensional Gaussian statistical manifolds in order to quantify how difficult it is to make macroscopic predictions about systems in the presence of limited information. Specifically, we observe that the complexity of such entropic inferences not only depends on the amount of available pieces of information but also on the manner in which such pieces are correlated. Finally, we uncover that, for certain correlational structures, the impossibility of reaching the most favorable configuration from an entropic inference viewpoint seems to lead to an information geometric analog of the well-known frustration effect that occurs in statistical physics.

  7. Complexation thermodynamics and structural studies of trivalent actinide and lanthanide complexes with DTPA, MS-325 and HMDTPA

    Energy Technology Data Exchange (ETDEWEB)

    Thakur, P.; Choppin, G.R. [Florida State Univ., Tallahassee, FL (United States). Dept. of Chemistry and Biochemistry; Conca, J.L. [RJ Lee Group, Inc., Pasco, WA (United States). Center for Lab. Sciences; Dodge, C.J. [Brookhaven National Laboratory, Upton, NY (United States); Francis, A.J. [Brookhaven National Laboratory, Upton, NY (United States); Pohang Univ. of Science and Technology (Korea, Republic of). Div. of Advanced Nuclear Engineering

    2013-05-01

    The protonation constants of DTPA (diethylenetriaminepentaacetic acid) and two derivatives of DTPA, 1-R(4,4-diphenyl cyclohexyl-phosphonyl-methyl diethylenentriaminepentaacetic acid) (MS-325) and (R)-hydroxymethyl-diethylenentriaminepentaacetic acid (HMDTPA) were determined by potentiometric titration in 0.1 M NaClO{sub 4}. The formation of 1: 1 complexes of Am{sup 3+}, Cm{sup 3+} and Ln{sup 3+} cations with these three ligands were investigated by potentiometric titration with competition by ethylenediaminetetraacetic acid (EDTA) and the solvent extraction method in aqueous solutions of I=0.10 M NaClO{sub 4}. The thermodynamic data of complexation were determined by the temperature dependence of the stability constants and by calorimetry. The complexation is exothermic and becomes weaker with increase in temperature. The complexation strength of these ligands follows the order: DTPA {approx} HMDTPA > MS-325. Eu{sup 3+}/Cm{sup 3+} luminescence, EXAFS (Extended X-ray Absorption Fine Structure) and DFT (Density Functional Theory) calculations suggest that all three ligands are octadentate in the complex. In the complex, M(L){sup 2-} (L = DTPA, MS-325 and HMDTPA). The M{sup 3+} binds via five carboxylates oxygen atoms, three nitrogen atoms, and the complex contains one water of hydration. (orig.)

  8. Structural organization and spectroscopy of peptide-actinide(IV) complexes

    International Nuclear Information System (INIS)

    Dahou, S.

    2010-01-01

    The contamination of living organisms by actinide elements is at the origin of both radiological and chemical toxicity that may lead to severe dysfunction. Most of the data available on the actinide interaction with biological systems are macroscopic physiological measurements and are lacking a molecular description of the systems. Because of the intricacy of these systems, classical biochemical methods are difficult to implement. Our strategy consisted in designing simplified biomimetic peptides, and describing the corresponding intramolecular interactions with actinides. A carboxylic pentapeptide of the form DDPDD has been at the starting point of this work in order to further assess the influence of the peptide sequence on the topology of the complexes.To do so, various linear (Asp/Ala permutations, peptoids) and cyclic analogues have been synthesized. Furthermore, in order to include the hydroxamic function (with a high affinity for Fe(III)) in the peptide, both desferrioxamine and acetohydroxamic acid have been investigated. However because of difficulties in synthesis, we have not been able to test these peptides. Three actinide cations have been considered at oxidation state +IV (Th, Np, Pu) and compared to Fe(III), often considered as a biological surrogate of Pu(IV). The spatial arrangement of the peptide around the cation has been probed by spectrophotometry and X-ray Absorption Spectroscopy. The spectroscopic data and EXAFS data adjustment lead us to rationalize the topology of the complexes as a function of the peptide sequence: mix hydroxy polynuclear species for linear and cyclic peptides, mononuclear for the desferrioxamine complexes. Furthermore, significant differences have appeared between Fe(III) and actinide(IV), related to differences of reactivity in aqueous medium. (author)

  9. Quantum theory of the electronic and optical properties of low-dimensional semiconductor systems

    Science.gov (United States)

    Lau, Wayne Heung

    This thesis examines the electronic and optical properties of low-dimensional semiconductor systems. A theory is developed to study the electron-hole generation-recombination process of type-II semimetallic semiconductor heterojunctions based on a 3 x 3 k·p matrix Hamiltonian (three-band model) and an 8 x 8 k·p matrix Hamiltonian (eight-band model). A novel electron-hole generation and recombination process, which is called activationless generation-recombination process, is predicted. It is demonstrated that the current through the type-II semimetallic semiconductor heterojunctions is governed by the activationless electron-hole generation-recombination process at the heterointerfaces, and that the current-voltage characteristics are essentially linear. A qualitative agreement between theory and experiments is observed. The numerical results of the eight-band model are compared with those of the threeband model. Based on a lattice gas model, a theory is developed to study the influence of a random potential on the ionization equilibrium conditions for bound electron-hole pairs (excitons) in III--V semiconductor heterostructures. It is demonstrated that ionization equilibrium conditions for bound electron-hole pairs change drastically in the presence of strong disorder. It is predicted that strong disorder promotes dissociation of excitons in III--V semiconductor heterostructures. A theory of polariton (photon dressed by phonon) spontaneous emission in a III--V semiconductor doped with semiconductor quantum dots (QDs) or quantum wells (QWs) is developed. For the first time, superradiant and subradiant polariton spontaneous emission phenomena in a polariton-QD (QW) coupled system are predicted when the resonance energies of the two identical QDs (QWs) lie outside the polaritonic energy gap. It is also predicted that when the resonance energies of the two identical QDs (QWs) lie inside the polaritonic energy gap, spontaneous emission of polariton in the polariton

  10. Semiquantum molecular dynamics simulation of thermal properties and heat transport in low-dimensional nanostructures

    Science.gov (United States)

    Savin, Alexander V.; Kosevich, Yuriy A.; Cantarero, Andres

    2012-08-01

    We present a detailed description of semiquantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian equations of motion in which the effects of phonon quantum statistics are introduced through random Langevin-like forces with a specific power spectral density (the color noise). The color noise describes the interaction of the molecular system with the thermostat. We apply this technique to the simulation of thermal properties and heat transport in different low-dimensional nanostructures. We describe the determination of temperature in quantum lattice systems, to which the equipartition limit is not applied. We show that one can determine the temperature of such a system from the measured power spectrum and temperature- and relaxation-rate-independent density of vibrational (phonon) states. We simulate the specific heat and heat transport in carbon nanotubes, as well as the heat transport in molecular nanoribbons with perfect (atomically smooth) and rough (porous) edges, and in nanoribbons with strongly anharmonic periodic interatomic potentials. We show that the effects of quantum statistics of phonons are essential for the carbon nanotube in the whole temperature range T<500K, in which the values of the specific heat and thermal conductivity of the nanotube are considerably less than that obtained within the description based on classical statistics of phonons. This conclusion is also applicable to other carbon-based materials and systems with high Debye temperature like graphene, graphene nanoribbons, fullerene, diamond, diamond nanowires, etc. We show that the existence of rough edges and quantum statistics of phonons change drastically the low-temperature thermal conductivity of the nanoribbon in comparison with that of the nanoribbon with perfect edges and classical phonon dynamics and statistics. The semiquantum molecular

  11. Information Propagation in Complex Networks : Structures and Dynamics

    NARCIS (Netherlands)

    Märtens, M.

    2018-01-01

    This thesis is a contribution to a deeper understanding of how information propagates and what this process entails. At its very core is the concept of the network: a collection of nodes and links, which describes the structure of the systems under investigation. The network is a mathematical model

  12. Structural Investigations of Complex Oxides using Synchrotron Radiation

    International Nuclear Information System (INIS)

    Hans-Conrad zur Loye

    2007-01-01

    The work is a collaborative effort between Prof. Hanno zur Loye at the University of South Carolina and Dr. Tom Vogt at Brookhaven National Laboratory. The collaborative research focuses on the synthesis and the structural characterization of perovskites and perovskite related oxides and will target new oxide systems where we have demonstrated expertise in synthesis, yet lack the experimental capabilities to answer important structural issues. Synthetically, we will focus on two subgroups of perovskite structures, the double and triple perovskites, and the 2H-perovskite related oxides belonging to the A 3n+3m A(prime) 3M+n B 3m+n O 9m+6n family. In the first part of the proposal, our goal of synthesizing and structurally characterizing new ruthenium, iridium, rhodium and ruthenium containing double and triple perovskites, with the emphasis on exercising control over the oxidation state(s) of the metals, is described. These oxides will be of interest for their electronic and magnetic properties that will be investigated as well

  13. Structure, context, complexity, organization: physical aspects of information and value

    National Research Council Canada - National Science Library

    Eriksson, Karl-Erik; Lindgren, Kristian; Månsson, Bengt Å

    1987-01-01

    ... and of information theory are general enough to play such a role. The authors have been involved in studies of the handling of natural resources in human societies. There we met problems and ideas which led us to the theme of this book: a perspective and a set of concepts, useful for describing and understanding processes in which structure emerges. T...

  14. Electronic structures and photophysics of d8-d8 complexes

    Czech Academy of Sciences Publication Activity Database

    Gray, H. B.; Záliš, Stanislav; Vlček, Antonín

    2017-01-01

    Roč. 345, AUG 2017 (2017), s. 297-317 ISSN 0010-8545 R&D Projects: GA MŠk LH13015 Grant - others:COST(XE) CM1405 Institutional support: RVO:61388955 Keywords : excitation * electronic structures * photophysics Subject RIV: CG - Electrochemistry OBOR OECD: Physical chemistry Impact factor: 13.324, year: 2016

  15. Structural investigations of sodium caseinate micelles in complex environments

    Energy Technology Data Exchange (ETDEWEB)

    Huck Iriart, C.; Herrera, M.L.; Candal, R. [Universidad de Buenos Aires, Buenos Aires (Argentina); Oliveira, C.L.P. [Universidade de Sao Paulo (USP), Sao Paulo, SP (Brazil); Torriani, I. [Laboratorio Nacional de Luz Sincrotron (LNLS), Campinas, SP (Brazil)

    2012-07-01

    Full text: The most frequent destabilization mechanisms in Sodium Caseinate (NaCas) emulsions are creaming and flocculation. Coarse or fine emulsions with low protein con- tent destabilize mainly by creaming. If migration mechanism is suppressed, flocculation may become the main mechanism of destabilization. Small Angle X-Ray Scattering (SAXS) technique was applied to investigate sodium caseinate micelles structure in different environments. As many natural products, Sodium Caseinate samples have large polydisperse size distribution. The experimental data was analyzed using advanced modeling approaches. The Form Factor for the Caseinate micelle subunits was described by an ellipsoidal core shell model and the structure factor was split into two contributions, one corresponding to the particle-particle interactions and another one for the long range correlation of the subunits in the supramolecular structure. For the first term the hard sphere structure factor using the Percus-Yevick approximation for closure relation was used and for the second term a fractal model was applied. Three concentrations of sodium Caseinate (2, 5 and 7.5 %wt.) were measured in pure water, sugar solutions (20 %wt.) and in three different lipid phase emulsions containing 10 %wt. sunflower seed, olive and fish oils. Data analysis provided an average casein subunit radius of 4 nm, an average distance between the subunits of around 20nm and a fractal dimension value of around 3 for all samples. As indicated by the values of the correlation lengths for the set of studied samples, the casein aggregation is strongly affected by simple sugar additions and it is enhanced by emulsion droplets hydrophobic interaction. As will be presented, these nanoscale structural results provided by scattering experiments is consistent with macroscopic results obtained from several techniques, providing a new understanding of NaCas emulsions. (author)

  16. Structural investigations of sodium caseinate micelles in complex environments

    International Nuclear Information System (INIS)

    Huck Iriart, C.; Herrera, M.L.; Candal, R.; Oliveira, C.L.P.; Torriani, I.

    2012-01-01

    Full text: The most frequent destabilization mechanisms in Sodium Caseinate (NaCas) emulsions are creaming and flocculation. Coarse or fine emulsions with low protein con- tent destabilize mainly by creaming. If migration mechanism is suppressed, flocculation may become the main mechanism of destabilization. Small Angle X-Ray Scattering (SAXS) technique was applied to investigate sodium caseinate micelles structure in different environments. As many natural products, Sodium Caseinate samples have large polydisperse size distribution. The experimental data was analyzed using advanced modeling approaches. The Form Factor for the Caseinate micelle subunits was described by an ellipsoidal core shell model and the structure factor was split into two contributions, one corresponding to the particle-particle interactions and another one for the long range correlation of the subunits in the supramolecular structure. For the first term the hard sphere structure factor using the Percus-Yevick approximation for closure relation was used and for the second term a fractal model was applied. Three concentrations of sodium Caseinate (2, 5 and 7.5 %wt.) were measured in pure water, sugar solutions (20 %wt.) and in three different lipid phase emulsions containing 10 %wt. sunflower seed, olive and fish oils. Data analysis provided an average casein subunit radius of 4 nm, an average distance between the subunits of around 20nm and a fractal dimension value of around 3 for all samples. As indicated by the values of the correlation lengths for the set of studied samples, the casein aggregation is strongly affected by simple sugar additions and it is enhanced by emulsion droplets hydrophobic interaction. As will be presented, these nanoscale structural results provided by scattering experiments is consistent with macroscopic results obtained from several techniques, providing a new understanding of NaCas emulsions. (author)

  17. Searching for new thermoelectrics in chemically and structurally complex bismuth chalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Chung, D Y; Hogan, T; Schindler, J; Iordanidis, L; Brazis, P; Kannewurf, C R; Chen, B; Uher, C; Kanatzidis, M G

    1997-07-01

    A solid state chemistry synthetic approach towards identifying new materials with potentially superior thermoelectric properties is presented. Materials with complex compositions and structures also have complex electronic structures which may give rise to high thermoelectric powers and at the same time possess low thermal conductivities. The structures and thermoelectric properties of several new promising compounds with K-Bi-Se, K-Bi-S, Ba-Bi-Te, Cs-Bi-Te, and Rb-bi-Te are reported.

  18. Synthesis and crystal structure of two lead (II) complexes with 1,10-phenanthroline ligand

    International Nuclear Information System (INIS)

    Olivera, Fiorella L.; Santillan, Guillermo A.

    2012-01-01

    Two coordination complexes have been synthesized by the reaction of lead nitrate (II) with 1,10-phenanthroline in methanol/water. The crystals of these complexes were obtained by using the diffusion method and structurally characterized by X-ray single crystal diffraction. Both complexes crystallized in the monoclinic space group P2 1 /c. The analysis by crystal X-ray diffraction reveals that in both complexes the coordination around the lead (II) ion is a distorted octahedral structure where the ion is bonded to the heterocyclic nitrogen atoms of chelating ligand 1,10-phenanthroline, three oxygen atoms of three nitrate groups and one oxygen from the water molecule. The difference between the complexes lies in the way of nitrate ion in presence of carboxylic acid aromatics. In addition, the crystal structure of complexes can be regarded as a 3D coordination polymer through Pb-O weak interactions, hydrogen bonds and π-π stacking interactions. (author).

  19. Structure-based control of complex networks with nonlinear dynamics.

    Science.gov (United States)

    Zañudo, Jorge Gomez Tejeda; Yang, Gang; Albert, Réka

    2017-07-11

    What can we learn about controlling a system solely from its underlying network structure? Here we adapt a recently developed framework for control of networks governed by a broad class of nonlinear dynamics that includes the major dynamic models of biological, technological, and social processes. This feedback-based framework provides realizable node overrides that steer a system toward any of its natural long-term dynamic behaviors, regardless of the specific functional forms and system parameters. We use this framework on several real networks, identify the topological characteristics that underlie the predicted node overrides, and compare its predictions to those of structural controllability in control theory. Finally, we demonstrate this framework's applicability in dynamic models of gene regulatory networks and identify nodes whose override is necessary for control in the general case but not in specific model instances.

  20. The Cell Probe Complexity of Succinct Data Structures

    DEFF Research Database (Denmark)

    Gal, Anna; Miltersen, Peter Bro

    2003-01-01

    In the cell probe model with word size 1 (the bit probe model), a static data structure problem is given by a map , where is a set of possible data to be stored, is a set of possible queries (for natural problems, we have ) and is the answer to question about data . A solution is given by a repre......In the cell probe model with word size 1 (the bit probe model), a static data structure problem is given by a map , where is a set of possible data to be stored, is a set of possible queries (for natural problems, we have ) and is the answer to question about data . A solution is given...

  1. Characterization of measurement errors using structure-from-motion and photogrammetry to measure marine habitat structural complexity.

    Science.gov (United States)

    Bryson, Mitch; Ferrari, Renata; Figueira, Will; Pizarro, Oscar; Madin, Josh; Williams, Stefan; Byrne, Maria

    2017-08-01

    Habitat structural complexity is one of the most important factors in determining the makeup of biological communities. Recent advances in structure-from-motion and photogrammetry have resulted in a proliferation of 3D digital representations of habitats from which structural complexity can be measured. Little attention has been paid to quantifying the measurement errors associated with these techniques, including the variability of results under different surveying and environmental conditions. Such errors have the potential to confound studies that compare habitat complexity over space and time. This study evaluated the accuracy, precision, and bias in measurements of marine habitat structural complexity derived from structure-from-motion and photogrammetric measurements using repeated surveys of artificial reefs (with known structure) as well as natural coral reefs. We quantified measurement errors as a function of survey image coverage, actual surface rugosity, and the morphological community composition of the habitat-forming organisms (reef corals). Our results indicated that measurements could be biased by up to 7.5% of the total observed ranges of structural complexity based on the environmental conditions present during any particular survey. Positive relationships were found between measurement errors and actual complexity, and the strength of these relationships was increased when coral morphology and abundance were also used as predictors. The numerous advantages of structure-from-motion and photogrammetry techniques for quantifying and investigating marine habitats will mean that they are likely to replace traditional measurement techniques (e.g., chain-and-tape). To this end, our results have important implications for data collection and the interpretation of measurements when examining changes in habitat complexity using structure-from-motion and photogrammetry.

  2. Importance of complex band structure and resonant states for tunneling

    Czech Academy of Sciences Publication Activity Database

    Dederichs, P. H.; Mavropoulos, Ph.; Wunnicke, O.; Papanikolaou, N.; Bellini, V.; Zeller, R.; Drchal, Václav; Kudrnovský, Josef

    2002-01-01

    Roč. 240, - (2002), s. 108-113 ISSN 0304-8853 R&D Projects: GA AV ČR IAA1010829; GA ČR GA202/00/0122; GA MŠk OC P5.30 Grant - others:TSR(XX) 01398 Institutional research plan: CEZ:AV0Z1010914 Keywords : magnetoresistance * tunneling * band structure * interface effects Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.046, year: 2002

  3. Comparison and validation of community structures in complex networks

    Science.gov (United States)

    Gustafsson, Mika; Hörnquist, Michael; Lombardi, Anna

    2006-07-01

    The issue of partitioning a network into communities has attracted a great deal of attention recently. Most authors seem to equate this issue with the one of finding the maximum value of the modularity, as defined by Newman. Since the problem formulated this way is believed to be NP-hard, most effort has gone into the construction of search algorithms, and less to the question of other measures of community structures, similarities between various partitionings and the validation with respect to external information. Here we concentrate on a class of computer generated networks and on three well-studied real networks which constitute a bench-mark for network studies; the karate club, the US college football teams and a gene network of yeast. We utilize some standard ways of clustering data (originally not designed for finding community structures in networks) and show that these classical methods sometimes outperform the newer ones. We discuss various measures of the strength of the modular structure, and show by examples features and drawbacks. Further, we compare different partitions by applying some graph-theoretic concepts of distance, which indicate that one of the quality measures of the degree of modularity corresponds quite well with the distance from the true partition. Finally, we introduce a way to validate the partitionings with respect to external data when the nodes are classified but the network structure is unknown. This is here possible since we know everything of the computer generated networks, as well as the historical answer to how the karate club and the football teams are partitioned in reality. The partitioning of the gene network is validated by use of the Gene Ontology database, where we show that a community in general corresponds to a biological process.

  4. Identification of lightning vulnerability points on complex grounded structures

    OpenAIRE

    Becerra Garcia, Marley; Cooray, Vernon; Hartono, Z.A

    2007-01-01

    The identification of the most vulnerable points on a given structure to be struck by lightning is an important issue on the design of areliable lightning protection system. Traditionally, these lightning strike points are identified using the rolling sphere method, through anempirical correlation with the prospective peak return stroke current. However, field observations in Kuala Lumpur and Singapore haveshown that the points where lightning flashes strike buildings also depend on the heigh...

  5. Structural Studies of Complex Carbohydrates of Plant Cell Walls

    Energy Technology Data Exchange (ETDEWEB)

    Darvill, Alan [Univ. of Georgia, Athens, GA (United States); Hahn, Michael G. [Univ. of Georgia, Athens, GA (United States); O' Neill, Malcolm A. [Univ. of Georgia, Athens, GA (United States); York, William S. [Univ. of Georgia, Athens, GA (United States)

    2015-02-17

    Most of the solar energy captured by land plants is converted into the polysaccharides (cellulose, hemicellulose, and pectin) that are the predominant components of the cell wall. These walls, which account for the bulk of plant biomass, have numerous roles in the growth and development of plants. Moreover, these walls have a major impact on human life as they are a renewable source of biomass, a source of diverse commercially useful polymers, a major component of wood, and a source of nutrition for humans and livestock. Thus, understanding the molecular mechanisms that lead to wall assembly and how cell walls and their component polysaccharides contribute to plant growth and development is essential to improve and extend the productivity and value of plant materials. The proposed research will develop and apply advanced analytical and immunological techniques to study specific changes in the structures and interactions of the hemicellulosic and pectic polysaccharides that occur during differentiation and in response to genetic modification and chemical treatments that affect wall biosynthesis. These new techniques will make it possible to accurately characterize minute amounts of cell wall polysaccharides so that subtle changes in structure that occur in individual cell types can be identified and correlated to the physiological or developmental state of the plant. Successful implementation of this research will reveal fundamental relationships between polysaccharide structure, cell wall architecture, and cell wall functions.

  6. On the wake structure in streaming complex plasmas

    International Nuclear Information System (INIS)

    Ludwig, Patrick; Kählert, Hanno; Bonitz, Michael; Miloch, Wojciech J

    2012-01-01

    The theoretical description of complex (dusty) plasmas requires multiscale concepts that adequately incorporate the correlated interplay of streaming electrons and ions, neutrals and dust grains. Knowing the effective dust-dust interaction, the multiscale problem can be effectively reduced to a one-component plasma model of the dust subsystem. The goal of this paper is a systematic evaluation of the electrostatic potential distribution around a dust grain in the presence of a streaming plasma environment by means of two complementary approaches: (i) a high-precision computation of the dynamically screened Coulomb potential from the dynamic dielectric function and (ii) full 3D particle-in-cell simulations, which self-consistently include dynamical grain charging and nonlinear effects. The range of applicability of these two approaches is addressed. (paper)

  7. From point process observations to collective neural dynamics: Nonlinear Hawkes process GLMs, low-dimensional dynamics and coarse graining.

    Science.gov (United States)

    Truccolo, Wilson

    2016-11-01

    This review presents a perspective on capturing collective dynamics in recorded neuronal ensembles based on multivariate point process models, inference of low-dimensional dynamics and coarse graining of spatiotemporal measurements. A general probabilistic framework for continuous time point processes reviewed, with an emphasis on multivariate nonlinear Hawkes processes with exogenous inputs. A point process generalized linear model (PP-GLM) framework for the estimation of discrete time multivariate nonlinear Hawkes processes is described. The approach is illustrated with the modeling of collective dynamics in neocortical neuronal ensembles recorded in human and non-human primates, and prediction of single-neuron spiking. A complementary approach to capture collective dynamics based on low-dimensional dynamics ("order parameters") inferred via latent state-space models with point process observations is presented. The approach is illustrated by inferring and decoding low-dimensional dynamics in primate motor cortex during naturalistic reach and grasp movements. Finally, we briefly review hypothesis tests based on conditional inference and spatiotemporal coarse graining for assessing collective dynamics in recorded neuronal ensembles. Published by Elsevier Ltd.

  8. Phase behaviour and structure of stable complexes of oppositely charged polyelectrolytes

    Science.gov (United States)

    Mengarelli, V.; Auvray, L.; Zeghal, M.

    2009-03-01

    We study the formation and structure of stable electrostatic complexes between oppositely charged polyelectrolytes, a long polymethacrylic acid and a shorter polyethylenimine, at low pH, where the polyacid is weakly charged. We explore the phase diagram as a function of the charge and concentration ratio of the constituents. In agreement with theory, turbidity and ζ potential measurements show two distinct regimes of weak and strong complexation, which appear successively as the pH is increased and are separated by a well-defined limit. Weak complexes observed by neutron scattering and contrast matching have an open, non-compact structure, while strong complexes are condensed.

  9. Sampling from complex networks with high community structures.

    Science.gov (United States)

    Salehi, Mostafa; Rabiee, Hamid R; Rajabi, Arezo

    2012-06-01

    In this paper, we propose a novel link-tracing sampling algorithm, based on the concepts from PageRank vectors, to sample from networks with high community structures. Our method has two phases; (1) Sampling the closest nodes to the initial nodes by approximating personalized PageRank vectors and (2) Jumping to a new community by using PageRank vectors and unknown neighbors. Empirical studies on several synthetic and real-world networks show that the proposed method improves the performance of network sampling compared to the popular link-based sampling methods in terms of accuracy and visited communities.

  10. Three-dimensional structure of a pre-catalytic human spliceosomal complex B.

    Science.gov (United States)

    Boehringer, Daniel; Makarov, Evgeny M; Sander, Bjoern; Makarova, Olga V; Kastner, Berthold; Lührmann, Reinhard; Stark, Holger

    2004-05-01

    Major structural changes occur in the spliceosome during its transition from the fully assembled complex B to the catalytically activated spliceosome. To understand the rearrangement, it is necessary to know the detailed three-dimensional structures of these complexes. Here, we have immunoaffinity-purified human spliceosomes (designated B Delta U1) at a stage after U4/U6.U5 tri-snRNP integration but before activation, and have determined the three-dimensional structure of B Delta U1 by single-particle electron cryomicroscopy at a resolution of approximately 40 A. The overall size of the complex is about 370 x 270 x 170 A. The three-dimensional structure features a roughly triangular body linked to a head domain in variable orientations. The body is very similar in size and shape to the isolated U4/U6.U5 tri-snRNP. This provides initial insight into the structural organization of complex B.

  11. Common neighbour structure and similarity intensity in complex networks

    Science.gov (United States)

    Hou, Lei; Liu, Kecheng

    2017-10-01

    Complex systems as networks always exhibit strong regularities, implying underlying mechanisms governing their evolution. In addition to the degree preference, the similarity has been argued to be another driver for networks. Assuming a network is randomly organised without similarity preference, the present paper studies the expected number of common neighbours between vertices. A symmetrical similarity index is accordingly developed by removing such expected number from the observed common neighbours. The developed index can not only describe the similarities between vertices, but also the dissimilarities. We further apply the proposed index to measure of the influence of similarity on the wring patterns of networks. Fifteen empirical networks as well as artificial networks are examined in terms of similarity intensity and degree heterogeneity. Results on real networks indicate that, social networks are strongly governed by the similarity as well as the degree preference, while the biological networks and infrastructure networks show no apparent similarity governance. Particularly, classical network models, such as the Barabási-Albert model, the Erdös-Rényi model and the Ring Lattice, cannot well describe the social networks in terms of the degree heterogeneity and similarity intensity. The findings may shed some light on the modelling and link prediction of different classes of networks.

  12. Automated modelling of complex refrigeration cycles through topological structure analysis

    International Nuclear Information System (INIS)

    Belman-Flores, J.M.; Riesco-Avila, J.M.; Gallegos-Munoz, A.; Navarro-Esbri, J.; Aceves, S.M.

    2009-01-01

    We have developed a computational method for analysis of refrigeration cycles. The method is well suited for automated analysis of complex refrigeration systems. The refrigerator is specified through a description of flows representing thermodynamic sates at system locations; components that modify the thermodynamic state of a flow; and controls that specify flow characteristics at selected points in the diagram. A system of equations is then established for the refrigerator, based on mass, energy and momentum balances for each of the system components. Controls specify the values of certain system variables, thereby reducing the number of unknowns. It is found that the system of equations for the refrigerator may contain a number of redundant or duplicate equations, and therefore further equations are necessary for a full characterization. The number of additional equations is related to the number of loops in the cycle, and this is calculated by a matrix-based topological method. The methodology is demonstrated through an analysis of a two-stage refrigeration cycle.

  13. Manipulating interfacial polymer structures through mixed surfactant adsorption and complexation.

    Science.gov (United States)

    Cattoz, Beatrice; de Vos, Wiebe M; Cosgrove, Terence; Crossman, Martin; Prescott, Stuart W

    2012-04-17

    The effects of a nonionic alcohol ethoxylate surfactant, C(13)E(7), on the interactions between PVP and SDS both in the bulk and at the silica nanoparticle interface are studied by photon correlation spectroscopy, solvent relaxation NMR, SANS, and optical reflectometry. Our results confirmed that, in the absence of SDS, C(13)E(7) and PVP are noninteracting, while SDS interacts strongly both with PVP and C(13)E(7) . Studying interfacial interactions showed that the interfacial interactions of PVP with silica can be manipulated by varying the amounts of SDS and C(13)E(7) present. Upon SDS addition, the adsorbed layer thickness of PVP on silica increases due to Coulombic repulsion between micelles in the polymer layer. When C(13)E(7) is progressively added to the system, it forms mixed micelles with the complexed SDS, reducing the total charge per micelle and thus reducing the repulsion between micelle and the silica surface that would otherwise cause the PVP to desorb. This causes the amount of adsorbed polymer to increase with C(13)E(7) addition for the systems containing SDS, demonstrating that addition of C(13)E(7) hinders the SDS-mediated desorption of an adsorbed PVP layer. © 2012 American Chemical Society

  14. Structure-aided prediction of mammalian transcription factor complexes in conserved non-coding elements

    KAUST Repository

    Guturu, H.

    2013-11-11

    Mapping the DNA-binding preferences of transcription factor (TF) complexes is critical for deciphering the functions of cis-regulatory elements. Here, we developed a computational method that compares co-occurring motif spacings in conserved versus unconserved regions of the human genome to detect evolutionarily constrained binding sites of rigid TF complexes. Structural data were used to estimate TF complex physical plausibility, explore overlapping motif arrangements seldom tackled by non-structure-aware methods, and generate and analyse three-dimensional models of the predicted complexes bound to DNA. Using this approach, we predicted 422 physically realistic TF complex motifs at 18% false discovery rate, the majority of which (326, 77%) contain some sequence overlap between binding sites. The set of mostly novel complexes is enriched in known composite motifs, predictive of binding site configurations in TF-TF-DNA crystal structures, and supported by ChIP-seq datasets. Structural modelling revealed three cooperativity mechanisms: direct protein-protein interactions, potentially indirect interactions and \\'through-DNA\\' interactions. Indeed, 38% of the predicted complexes were found to contain four or more bases in which TF pairs appear to synergize through overlapping binding to the same DNA base pairs in opposite grooves or strands. Our TF complex and associated binding site predictions are available as a web resource at http://bejerano.stanford.edu/complex.

  15. Structure-aided prediction of mammalian transcription factor complexes in conserved non-coding elements

    KAUST Repository

    Guturu, H.; Doxey, A. C.; Wenger, A. M.; Bejerano, G.

    2013-01-01

    Mapping the DNA-binding preferences of transcription factor (TF) complexes is critical for deciphering the functions of cis-regulatory elements. Here, we developed a computational method that compares co-occurring motif spacings in conserved versus unconserved regions of the human genome to detect evolutionarily constrained binding sites of rigid TF complexes. Structural data were used to estimate TF complex physical plausibility, explore overlapping motif arrangements seldom tackled by non-structure-aware methods, and generate and analyse three-dimensional models of the predicted complexes bound to DNA. Using this approach, we predicted 422 physically realistic TF complex motifs at 18% false discovery rate, the majority of which (326, 77%) contain some sequence overlap between binding sites. The set of mostly novel complexes is enriched in known composite motifs, predictive of binding site configurations in TF-TF-DNA crystal structures, and supported by ChIP-seq datasets. Structural modelling revealed three cooperativity mechanisms: direct protein-protein interactions, potentially indirect interactions and 'through-DNA' interactions. Indeed, 38% of the predicted complexes were found to contain four or more bases in which TF pairs appear to synergize through overlapping binding to the same DNA base pairs in opposite grooves or strands. Our TF complex and associated binding site predictions are available as a web resource at http://bejerano.stanford.edu/complex.

  16. Structural disorder in proteins of the rhabdoviridae replication complex.

    Science.gov (United States)

    Leyrat, Cédric; Gérard, Francine C A; de Almeida Ribeiro, Euripedes; Ivanov, Ivan; Ruigrok, Rob W H; Jamin, Marc

    2010-08-01

    Rhabdoviridae are single stranded negative sense RNA viruses. The viral RNA condensed by the nucleoprotein (N), the phosphoprotein (P) and the large subunit (L) of the RNA-dependent RNA polymerase are the viral components of the transcription/replication machineries. Both P and N contain intrinsically disordered regions (IDRs) that play different roles in the virus life cycle. Here, we describe the modular organization of P based on recent structural, biophysical and bioinformatics data. We show how flexible loops in N participate in the attachment of P to the N-RNA template by an induced-fit mechanism. Finally, we discuss the roles of IDRs in the mechanism of replication/transcription, and propose a new model for the interaction of the L subunit with its N-RNA template.

  17. Designing A Simple Folder Structure For A Complex Domain

    Directory of Open Access Journals (Sweden)

    Torkil Clemmensen

    2011-01-01

    Full Text Available In this paper I explore a case of designing a simple folder structure for a new e-learning software program for a university study program. The aim is to contribute to the theoretical base for human work interaction design (HWID by identifying the type of relations connecting design artifacts with work analysis and interaction design processes. The action research method was used, with the author in a double role as university researcher and project manager of a developer group within the university. Analysis was conducted through grounded theory, inspired by the HWID framework. The findings support the use of a holistic framework with asymmetrical relations between work analysis and design artifacts, and between design artifacts and interaction design. The paper concludes with suggestions for modifying the general framework, and recommendations for a HWID approach to design artifacts.

  18. Simple neural substrate predicts complex rhythmic structure in duetting birds

    Science.gov (United States)

    Amador, Ana; Trevisan, M. A.; Mindlin, G. B.

    2005-09-01

    Horneros (Furnarius Rufus) are South American birds well known for their oven-looking nests and their ability to sing in couples. Previous work has analyzed the rhythmic organization of the duets, unveiling a mathematical structure behind the songs. In this work we analyze in detail an extended database of duets. The rhythms of the songs are compatible with the dynamics presented by a wide class of dynamical systems: forced excitable systems. Compatible with this nonlinear rule, we build a biologically inspired model for how the neural and the anatomical elements may interact to produce the observed rhythmic patterns. This model allows us to synthesize songs presenting the acoustic and rhythmic features observed in real songs. We also make testable predictions in order to support our hypothesis.

  19. Chloral hydrate complexing with heteropolyanions of diverse structures

    International Nuclear Information System (INIS)

    Maksimov, G.M.; Timofeeva, M.N.; Likholobov, V.A.

    2001-01-01

    Interaction between chloral hydrate and tetrabutylammonium salts of heteropolyacids (HPA) of five structural types: Keggin's (H 3 PW 12 O 40 , H 3 PMo 12 O 40 , H 4 SiW 12 O 40 ), Dowson's (α-H 6 P 2 W 18 O 62 , α-H 6 P 2 Mo 18 O 62 , α-H 4 S 2 Mo 18 O 62 ), H 6 P 2 W 21 O 71 (H 2 O) 3 , H 6 As 2 W 21 O 69 (H 2 O) and H 21 B 3 W 39 O 132 was studied by the method 1 H NMR in deuteronitrobenzene solution. It was ascertained that the surface of HPA anions is heterogeneous in reference to acid-base properties. Dependence general for all HPA was found: decrease in specific charge of anion (per one atom of W or Mo) gives rise to increase in HPA acidity [ru

  20. Complex structure of the supernova remnant HB 3

    Science.gov (United States)

    Leahy, D. A.; Venkatesan, D.; Long, K. S.; Naranan, S.

    1985-01-01

    HB 3 is an old, large (84 pc diameter) supernova remnant associated with the W3 H II region/molecular cloud complex. Observations of the imaging proportional counter (IPC) onboard the Einstein X-ray astronomy satellite have been reprocessed to yield a contour map of X-ray brightness and spectra of various regions of this remnant. The measured IPC flux is 2.4 x 10 to the -11th ergs per sq cm per s, giving a 0.2-4 keV luminosity of 1.6 x 10 to the 35th ergs/s for a column densityof 6 x 10 to the 21st per sq cm. The measured X-ray temperatures reveal a decrease from center to limb of the remnant of 1-0.3 keV. HB 3 is in the late adiabatic blast-wave phase of evolution, 30,000 to 50,000 yr old and with an initial blast energy of 3 x 10 to the 50th ergs. The X-ray map is compared with available radio and optical images. In X-rays, HB 3 has two components - a diffuse emission inside the 84 pc radio remnant and a ring of emission at the center of 30 pc in diameter. The diffuse emission is similar to that from other supernova remnants which are moderately obscured (column density, nH approximately 10 to the 22nd per sq cm). Three possibilities for the origin of the ring are explored: (1) a second supernova remnant, (2) a shocked shell in the interstellar medium surrounding HB 3, and (3) reverse-shock heated ejecta. There is no hot neutron star within the remnant.

  1. Analysis on complex structure stability under different bar angle with BIM technology

    Directory of Open Access Journals (Sweden)

    Wang Xiongjue

    2016-03-01

    Full Text Available Sun Valley, the landmark building of World Expo in Shanghai, which has free surface with single-layer reticulated shell structure, is a typical complex structure. CAD/CAM integrated information system to design is used for the complex structure; however, it is a very rigorous process to be used widely. The relevant technology of the Sun Valley is not open to the public at present, so we try to use BIM technology to model the Sun Valley, including architecture modelling and structure analysis. By analysis of the Sun Valley structure using this method, it is proved that the problems in modelling may be solved by writing some script codes in Rhino software and the stability of the model can also be analyzed. The new approach is viable and effective in combination with different softwares such as Rhino, Revit, and Midas in solution of the complex shaped surfaces’ structure for modelling and calculation.

  2. THE COMPLEX NORTH TRANSITION REGION OF CENTAURUS A: RADIO STRUCTURE

    Energy Technology Data Exchange (ETDEWEB)

    Neff, Susan G. [NASA' s Goddard Space Flight Center, Laboratory for Observational Cosmology, Mail Code 665, Greenbelt, MD 20771 (United States); Eilek, Jean A. [Physics Department, New Mexico Tech, Socorro, NM 87801 (United States); Owen, Frazer N., E-mail: susan.g.neff@nasa.gov [National Radio Astronomy Observatory, P.O. Box O,  Socorro, NM 87801 (United States)

    2015-04-01

    We present deep radio images of the inner ∼50 kpc of Centaurus A, taken with the Karl G. Jansky Very Large Array at 90 cm. We focus on the Transition Regions between the inner galaxy—including the active nucleus, inner radio lobes, and star-forming disk—and the outer radio lobes. We detect previously unknown extended emission around the Inner Lobes, including radio emission from the star-forming disk. We find that the radio-loud part of the North Transition Region (NTR), known as the North Middle Lobe, is significantly overpressured relative to the surrounding interstellar medium. We see no evidence for a collimated flow from the active galactic nucleus through this region. Our images show that the structure identified by Morganti et al. as a possible large-scale jet appears to be part of a narrow ridge of emission within the broader, diffuse, radio-loud region. This knotty radio ridge is coincident with other striking phenomena: compact X-ray knots, ionized gas filaments, and streams of young stars. Several short-lived phenomena in the NTR, as well as the frequent re-energization required by the Outer Lobes, suggest that energy must be flowing through both Transition Regions at the present epoch. We suggest that the energy flow is in the form of a galactic wind.

  3. X-ray laser diffraction for structure determination of the rhodopsin-arrestin complex

    Science.gov (United States)

    Zhou, X. Edward; Gao, Xiang; Barty, Anton; Kang, Yanyong; He, Yuanzheng; Liu, Wei; Ishchenko, Andrii; White, Thomas A.; Yefanov, Oleksandr; Han, Gye Won; Xu, Qingping; de Waal, Parker W.; Suino-Powell, Kelly M.; Boutet, Sébastien; Williams, Garth J.; Wang, Meitian; Li, Dianfan; Caffrey, Martin; Chapman, Henry N.; Spence, John C. H.; Fromme, Petra; Weierstall, Uwe; Stevens, Raymond C.; Cherezov, Vadim; Melcher, Karsten; Xu, H. Eric

    2016-04-01

    Serial femtosecond X-ray crystallography (SFX) using an X-ray free electron laser (XFEL) is a recent advancement in structural biology for solving crystal structures of challenging membrane proteins, including G-protein coupled receptors (GPCRs), which often only produce microcrystals. An XFEL delivers highly intense X-ray pulses of femtosecond duration short enough to enable the collection of single diffraction images before significant radiation damage to crystals sets in. Here we report the deposition of the XFEL data and provide further details on crystallization, XFEL data collection and analysis, structure determination, and the validation of the structural model. The rhodopsin-arrestin crystal structure solved with SFX represents the first near-atomic resolution structure of a GPCR-arrestin complex, provides structural insights into understanding of arrestin-mediated GPCR signaling, and demonstrates the great potential of this SFX-XFEL technology for accelerating crystal structure determination of challenging proteins and protein complexes.

  4. Discrete symmetries and the complex structure of Calabi-Yau manifolds

    International Nuclear Information System (INIS)

    Ross, G.G.

    1988-01-01

    We show how the discrete symmetries, which may be present after Calabi-Yau compactification for specific choices of the complex structure, extend to the h 2,1 moduli - the scalar fields whose vacuum expectation values determine the complex structure. This allows us to determine much about the coupling of the moduli and hence the energetically favoured complex structure. The discrete symmetry transformation properties of the moduli are worked out in detail for a three-generation Calabi-Yau model and it is shown how minimization of the effective potential involving these fields selects the complex structure which leaves unbroken a set of discrete symmetries. The phenomenological implications of the symmetries are briefly discussed. (orig.)

  5. Uncertainty Quantification for Complex RF-structures Using the State-space Concatenation Approach

    CERN Document Server

    Heller, Johann; Schmidt, Christian; Van Rienen, Ursula

    2015-01-01

    as well as to employ robust optimizations, a so-called uncertainty quantification (UQ) is applied. For large and complex structures such computations are heavily demanding and cannot be carried out using standard brute-force approaches. In this paper, we propose a combination of established techniques to perform UQ for long and complex structures, where the uncertainty is located only in parts of the structure. As exemplary structure, we investigate the third-harmonic cavity, which is being used at the FLASH accelerator at DESY, assuming an uncertain...

  6. Surface Structures Formed by a Copper(II Complex of Alkyl-Derivatized Indigo

    Directory of Open Access Journals (Sweden)

    Akinori Honda

    2016-10-01

    Full Text Available Assembled structures of dyes have great influence on their coloring function. For example, metal ions added in the dyeing process are known to prevent fading of color. Thus, we have investigated the influence of an addition of copper(II ion on the surface structure of alkyl-derivatized indigo. Scanning tunneling microscope (STM analysis revealed that the copper(II complexes of indigo formed orderly lamellar structures on a HOPG substrate. These lamellar structures of the complexes are found to be more stable than those of alkyl-derivatized indigos alone. Furthermore, 2D chirality was observed.

  7. Structural Observability and Sensor Node Selection for Complex Networks Governed by Nonlinear Balance Equations

    NARCIS (Netherlands)

    Kawano, Yu; Cao, Ming

    2017-01-01

    We define and then study the structural observability for a class of complex networks whose dynamics are governed by the nonlinear balance equations. Although related notions of observability of such complex networks have been studied before and in particular, necessary conditions have been reported

  8. Building Structural Complexity in Semiconductor Nanocrystals through Chemical Transformations

    Energy Technology Data Exchange (ETDEWEB)

    Sadtler, Bryce F [Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2009-05-01

    Ag2S lattices were used to calculate interface formation energies. The formation energies indicate the favorability for interface nucleation at different facets of the nanorod and the stability of the interfaces during growth of the secondary material (Cu2S or Ag2S) within the CdS nanocrystal. The physical properties of the CdS-Ag2S and CdS-Cu2S binary nanorods are discussed in terms of the electronic structure of their components and the heterostructure morphology.

  9. Spectroscopic and structural study of the newly synthesized heteroligand complex of copper with creatinine and urea.

    Science.gov (United States)

    Gangopadhyay, Debraj; Singh, Sachin Kumar; Sharma, Poornima; Mishra, Hirdyesh; Unnikrishnan, V K; Singh, Bachcha; Singh, Ranjan K

    2016-02-05

    Study of copper complex of creatinine and urea is very important in life science and medicine. In this paper, spectroscopic and structural study of a newly synthesized heteroligand complex of copper with creatinine and urea has been discussed. Structural studies have been carried out using DFT calculations and spectroscopic analyses were carried out by FT-IR, Raman, UV-vis absorption and fluorescence techniques. The copper complex of creatinine and the heteroligand complex were found to have much increased water solubility as compared to pure creatinine. The analysis of FT-IR and Raman spectra helps to understand the coordination properties of the two ligands and to determine the probable structure of the heteroligand complex. The LIBS spectra of the heteroligand complex reveal that the complex is free from other metal impurities. UV-visible absorption spectra and the fluorescence emission spectra of the aqueous solution of Cu-Crn-urea heteroligand complex at different solute concentrations have been analyzed and the complex is found to be rigid and stable in its monomeric form at very low concentrations. Copyright © 2015 Elsevier B.V. All rights reserved.

  10. Complex dynamic and static structures in interconnected particle systems

    International Nuclear Information System (INIS)

    Kristiansen, Kai de Lange

    2004-01-01

    , and may also be a subject. for future studies. The diffusive behaviour of a cluster of a semi-large number spheres in a soft potential undergoes transitions in length scale from super diffusion via normal diffusion to sub diffusion. This analysis follows the motion of one sphere over a large time span. Knot theory can be used to get other measures of the collective behaviour, e.g. the linking number seems to be a promising measure and would be worth studying. This quantity represents the number of times the world lines from two spheres cross each other in a preferred direction of rotation. Random dense packing of spheres is a useful model for disordered and granular media. The monolayer of non-magnetic spheres in a ferro fluid is used to simulate this packing in 2D. Our experiments show packing structures similar to previous results. In 3D we have used a mechanical contraction method, paper 5, to simulate rapid sedimentation of binary mixture of spherical colloidal particles. The densities as function of sphere composition were found to be similar to results from the experiments. For a random dense packing it would be interesting to follow the idea of the excluded volume argument to explain quantitatively the density as function of size- and shape distributions. The mechanical contraction method seems to be ideal for doing these kinds of numerical calculations. The coordination number is difficult to find in a real system of colloidal particles, but is easily obtained in numerical simulations. Nucleation of a colloidal monolayer in all alternating electric field has been studied recently. The magnetic hole system may be used to show a similar behaviour in a magnetic field. With this system we can study the nucleation process from the beginning and also to investigate the nucleation rate. Preliminary experiments have also been done that show large differences in the behaviour in systems with only free spheres and systems with some obstacles or fixed spheres among the

  11. Complex dynamic and static structures in interconnected particle systems

    Energy Technology Data Exchange (ETDEWEB)

    Kristiansen, Kai de Lange

    2004-07-01

    -Mandelbrot relation is not fully understood, and may also be a subject. for future studies. The diffusive behaviour of a cluster of a semi-large number spheres in a soft potential undergoes transitions in length scale from super diffusion via normal diffusion to sub diffusion. This analysis follows the motion of one sphere over a large time span. Knot theory can be used to get other measures of the collective behaviour, e.g. the linking number seems to be a promising measure and would be worth studying. This quantity represents the number of times the world lines from two spheres cross each other in a preferred direction of rotation. Random dense packing of spheres is a useful model for disordered and granular media. The monolayer of non-magnetic spheres in a ferro fluid is used to simulate this packing in 2D. Our experiments show packing structures similar to previous results. In 3D we have used a mechanical contraction method, paper 5, to simulate rapid sedimentation of binary mixture of spherical colloidal particles. The densities as function of sphere composition were found to be similar to results from the experiments. For a random dense packing it would be interesting to follow the idea of the excluded volume argument to explain quantitatively the density as function of size- and shape distributions. The mechanical contraction method seems to be ideal for doing these kinds of numerical calculations. The coordination number < C > is difficult to find in a real system of colloidal particles, but is easily obtained in numerical simulations. Nucleation of a colloidal monolayer in all alternating electric field has been studied recently. The magnetic hole system may be used to show a similar behaviour in a magnetic field. With this system we can study the nucleation process from the beginning and also to investigate the nucleation rate. Preliminary experiments have also been done that show large differences in the behaviour in systems with only free spheres and systems with some

  12. Complex networks from experimental horizontal oil–water flows: Community structure detection versus flow pattern discrimination

    International Nuclear Information System (INIS)

    Gao, Zhong-Ke; Fang, Peng-Cheng; Ding, Mei-Shuang; Yang, Dan; Jin, Ning-De

    2015-01-01

    We propose a complex network-based method to distinguish complex patterns arising from experimental horizontal oil–water two-phase flow. We first use the adaptive optimal kernel time–frequency representation (AOK TFR) to characterize flow pattern behaviors from the energy and frequency point of view. Then, we infer two-phase flow complex networks from experimental measurements and detect the community structures associated with flow patterns. The results suggest that the community detection in two-phase flow complex network allows objectively discriminating complex horizontal oil–water flow patterns, especially for the segregated and dispersed flow patterns, a task that existing method based on AOK TFR fails to work. - Highlights: • We combine time–frequency analysis and complex network to identify flow patterns. • We explore the transitional flow behaviors in terms of betweenness centrality. • Our analysis provides a novel way for recognizing complex flow patterns. • Broader applicability of our method is demonstrated and articulated

  13. Identifying three-dimensional structures of autophosphorylation complexes in crystals of protein kinases

    Science.gov (United States)

    Xu, Qifang; Malecka, Kimberly L.; Fink, Lauren; Jordan, E. Joseph; Duffy, Erin; Kolander, Samuel; Peterson, Jeffrey; Dunbrack, Roland L.

    2016-01-01

    Protein kinase autophosphorylation is a common regulatory mechanism in cell signaling pathways. Crystal structures of several homomeric protein kinase complexes have a serine, threonine, or tyrosine autophosphorylation site of one kinase monomer located in the active site of another monomer, a structural complex that we call an “autophosphorylation complex.” We developed and applied a structural bioinformatics method to identify all such autophosphorylation kinase complexes in X-ray crystallographic structures in the Protein Data Bank (PDB). We identified 15 autophosphorylation complexes in the PDB, of which 5 complexes had not previously been described in the publications describing the crystal structures. These 5 consist of tyrosine residues in the N-terminal juxtamembrane regions of colony stimulating factor 1 receptor (CSF1R, Tyr561) and EPH receptor A2 (EPHA2, Tyr594), tyrosine residues in the activation loops of the SRC kinase family member LCK (Tyr394) and insulin-like growth factor 1 receptor (IGF1R, Tyr1166), and a serine in a nuclear localization signal region of CDC-like kinase 2 (CLK2, Ser142). Mutations in the complex interface may alter autophosphorylation activity and contribute to disease; therefore we mutated residues in the autophosphorylation complex interface of LCK and found that two mutations impaired autophosphorylation (T445V and N446A) and mutation of Pro447 to Ala, Gly, or Leu increased autophosphorylation. The identified autophosphorylation sites are conserved in many kinases, suggesting that, by homology, these complexes may provide insight into autophosphorylation complex interfaces of kinases that are relevant drug targets. PMID:26628682

  14. Transport Phenomena in Nanowires, Nanotubes, and Other Low-Dimensional Systems

    KAUST Repository

    Montes, Enrique

    2017-01-01

    Nanoscale materials are not new in either nature or physics. However, the recent technological improvements have given scientists new tools to understand and quantify phenomena that occur naturally due to quantum confinement effects. In general, these phenomena induce remarkable optical, magnetic, and electronic properties in nanoscale materials in contrast to their bulk counterpart. In addition, scientists have recently developed the necessary tools to control and exploit these properties in electronic devices, in particular field effect transistors, magnetic memories, and gas sensors. In the present thesis we implement theoretical and computational tools for analyzing the ground state and electronic transport properties of nanoscale materials and their performance in electronic devices. The ground state properties are studied within density functional theory using the SIESTA code, whereas the transport properties are investigated using the non-equilibrium Green\\'s functions formalism implemented in the SMEAGOL code. First we study Si-based systems, as Si nanowires are believed to be important building blocks of the next generation of electronic devices. We derive the electron transport properties of Si nanowires connected to Au electrodes and their dependence on the nanowire growth direction, diameter, and length. At equilibrium Au-nanowire distance we find strong electronic coupling between electrodes and nanowire, resulting in low contact resistance. For the tunneling regime, the decay of the conductance with the nanowire length is rationalized using the complex band structure. The nanowires grown along the (110) direction show the smallest decay and the largest conductance and current. Due to the high spin coherence in Si, Si nanowires represent an interesting platform for spin devices. Therefore, we built a magnetic tunneling junction by connecting a (110) Si nanowire to ferromagnetic Fe electrodes. We have find a substantial low bias magnetoresistance of

  15. A structural model of the E. coli PhoB Dimer in the transcription initiation complex

    Directory of Open Access Journals (Sweden)

    Tung Chang-Shung

    2012-03-01

    Full Text Available Abstract Background There exist > 78,000 proteins and/or nucleic acids structures that were determined experimentally. Only a small portion of these structures corresponds to those of protein complexes. While homology modeling is able to exploit knowledge-based potentials of side-chain rotomers and backbone motifs to infer structures for new proteins, no such general method exists to extend our understanding of protein interaction motifs to novel protein complexes. Results We use a Motif Binding Geometries (MBG approach, to infer the structure of a protein complex from the database of complexes of homologous proteins taken from other contexts (such as the helix-turn-helix motif binding double stranded DNA, and demonstrate its utility on one of the more important regulatory complexes in biology, that of the RNA polymerase initiating transcription under conditions of phosphate starvation. The modeled PhoB/RNAP/σ-factor/DNA complex is stereo-chemically reasonable, has sufficient interfacial Solvent Excluded Surface Areas (SESAs to provide adequate binding strength, is physically meaningful for transcription regulation, and is consistent with a variety of known experimental constraints. Conclusions Based on a straightforward and easy to comprehend concept, "proteins and protein domains that fold similarly could interact similarly", a structural model of the PhoB dimer in the transcription initiation complex has been developed. This approach could be extended to enable structural modeling and prediction of other bio-molecular complexes. Just as models of individual proteins provide insight into molecular recognition, catalytic mechanism, and substrate specificity, models of protein complexes will provide understanding into the combinatorial rules of cellular regulation and signaling.

  16. Multi-frequency complex network from time series for uncovering oil-water flow structure.

    Science.gov (United States)

    Gao, Zhong-Ke; Yang, Yu-Xuan; Fang, Peng-Cheng; Jin, Ning-De; Xia, Cheng-Yi; Hu, Li-Dan

    2015-02-04

    Uncovering complex oil-water flow structure represents a challenge in diverse scientific disciplines. This challenge stimulates us to develop a new distributed conductance sensor for measuring local flow signals at different positions and then propose a novel approach based on multi-frequency complex network to uncover the flow structures from experimental multivariate measurements. In particular, based on the Fast Fourier transform, we demonstrate how to derive multi-frequency complex network from multivariate time series. We construct complex networks at different frequencies and then detect community structures. Our results indicate that the community structures faithfully represent the structural features of oil-water flow patterns. Furthermore, we investigate the network statistic at different frequencies for each derived network and find that the frequency clustering coefficient enables to uncover the evolution of flow patterns and yield deep insights into the formation of flow structures. Current results present a first step towards a network visualization of complex flow patterns from a community structure perspective.

  17. Steric structure and thermodynamic aspects of Dy3+ complexes with aminobenzoic acids in aqueous solutions

    International Nuclear Information System (INIS)

    Kondrashina, Yu.G.; Mustafina, A.R.; Vul'fson, S.G.

    1994-01-01

    Stability and structure of dysprosium(3) aminobenzoate complexes with molar ratios Dy:L 1:1 and 1:2 (HL-aminobenzoic acid) in aqueous solutions are determined on the basis of pH-metric and paramagnetic birefringence data. The increase of conjugation effect in the series of benzoic, meta- ortho-, and para-aminobenzoic acid results in the increase of stability of 1:1 and 1:2 complexes. Features of the structure and coordination of ligands in dysprosium complexes with meta-, ortho-, and para-aminobenzoic acid are considered. 11 refs.; 4 figs.; 2 tabs

  18. Structural plasticity: how intermetallics deform themselves in response to chemical pressure, and the complex structures that result.

    Science.gov (United States)

    Berns, Veronica M; Fredrickson, Daniel C

    2014-10-06

    Interfaces between periodic domains play a crucial role in the properties of metallic materials, as is vividly illustrated by the way in which the familiar malleability of many metals arises from the formation and migration of dislocations. In complex intermetallics, such interfaces can occur as an integral part of the ground-state crystal structure, rather than as defects, resulting in such marvels as the NaCd2 structure (whose giant cubic unit cell contains more than 1000 atoms). However, the sources of the periodic interfaces in intermetallics remain mysterious, unlike the dislocations in simple metals, which can be associated with the exertion of physical stresses. In this Article, we propose and explore the concept of structural plasticity, the hypothesis that interfaces in complex intermetallic structures similarly result from stresses, but ones that are inherent in a defect-free parent structure, rather than being externally applied. Using DFT-chemical pressure analysis, we show how the complex structures of Ca2Ag7 (Yb2Ag7 type), Ca14Cd51 (Gd14Ag51 type), and the 1/1 Tsai-type quasicrystal approximant CaCd6 (YCd6 type) can all be traced to large negative pressures around the Ca atoms of a common progenitor structure, the CaCu5 type with its simple hexagonal 6-atom unit cell. Two structural paths are found by which the compounds provide relief to the Ca atoms' negative pressures: a Ca-rich pathway, where lower coordination numbers are achieved through defects eliminating transition metal (TM) atoms from the structure; and a TM-rich path, along which the addition of spacer Cd atoms provides the Ca coordination environments greater independence from each other as they contract. The common origins of these structures in the presence of stresses within a single parent structure highlights the diverse paths by which intermetallics can cope with competing interactions, and the role that structural plasticity may play in navigating this diversity.

  19. Determining Complex Structures using Docking Method with Single Particle Scattering Data

    Directory of Open Access Journals (Sweden)

    Haiguang Liu

    2017-04-01

    Full Text Available Protein complexes are critical for many molecular functions. Due to intrinsic flexibility and dynamics of complexes, their structures are more difficult to determine using conventional experimental methods, in contrast to individual subunits. One of the major challenges is the crystallization of protein complexes. Using X-ray free electron lasers (XFELs, it is possible to collect scattering signals from non-crystalline protein complexes, but data interpretation is more difficult because of unknown orientations. Here, we propose a hybrid approach to determine protein complex structures by combining XFEL single particle scattering data with computational docking methods. Using simulations data, we demonstrate that a small set of single particle scattering data collected at random orientations can be used to distinguish the native complex structure from the decoys generated using docking algorithms. The results also indicate that a small set of single particle scattering data is superior to spherically averaged intensity profile in distinguishing complex structures. Given the fact that XFEL experimental data are difficult to acquire and at low abundance, this hybrid approach should find wide applications in data interpretations.

  20. Structure and Function of p97 and Pex1/6 Type II AAA+ Complexes.

    Science.gov (United States)

    Saffert, Paul; Enenkel, Cordula; Wendler, Petra

    2017-01-01

    Protein complexes of the Type II AAA+ (ATPases associated with diverse cellular activities) family are typically hexamers of 80-150 kDa protomers that harbor two AAA+ ATPase domains. They form double ring assemblies flanked by associated domains, which can be N-terminal, intercalated or C-terminal to the ATPase domains. Most prominent members of this family include NSF (N-ethyl-maleimide sensitive factor), p97/VCP (valosin-containing protein), the Pex1/Pex6 complex and Hsp104 in eukaryotes and ClpB in bacteria. Tremendous efforts have been undertaken to understand the conformational dynamics of protein remodeling type II AAA+ complexes. A uniform mode of action has not been derived from these works. This review focuses on p97/VCP and the Pex1/6 complex, which both structurally remodel ubiquitinated substrate proteins. P97/VCP plays a role in many processes, including ER- associated protein degradation, and the Pex1/Pex6 complex dislocates and recycles the transport receptor Pex5 from the peroxisomal membrane during peroxisomal protein import. We give an introduction into existing knowledge about the biochemical and cellular activities of the complexes before discussing structural information. We particularly emphasize recent electron microscopy structures of the two AAA+ complexes and summarize their structural differences.

  1. Synthesis, Structure and Catalytic Activity of NHC-AgICarboxylate Complexes

    KAUST Repository

    Wong, Valerie H. L.; Vummaleti, Sai V. C.; Cavallo, Luigi; White, Andrew J. P.; Nolan, Steven P.; Hii, King Kuok Mimi

    2016-01-01

    A general synthetic route was used to prepare 15 new N-heterocyclic carbene (NHC)–AgI complexes bearing anionic carboxylate ligands [Ag(NHC)(O2CR)], including a homologous series of complexes of sterically flexible ITent ligands, which permit a systematic spectroscopic and theoretical study of the structural and electronic features of these compounds. The complexes displayed a significant ligand-accelerated effect in the intramolecular cyclisation of propargylic amides to oxazolidines. The substrate scope is highly complementary to that previously achieved by NHC–Au and pyridyl–AgI complexes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

  2. The structural basis of actin filament branching by the Arp2/3 complex

    OpenAIRE

    Rouiller, Isabelle; Xu, Xiao-Ping; Amann, Kurt J.; Egile, Coumaran; Nickell, Stephan; Nicastro, Daniela; Li, Rong; Pollard, Thomas D.; Volkmann, Niels; Hanein, Dorit

    2008-01-01

    The actin-related protein 2/3 (Arp2/3) complex mediates the formation of branched actin filaments at the leading edge of motile cells and in the comet tails moving certain intracellular pathogens. Crystal structures of the Arp2/3 complex are available, but the architecture of the junction formed by the Arp2/3 complex at the base of the branch was not known. In this study, we use electron tomography to reconstruct the branch junction with sufficient resolution to show how the Arp2/3 complex in...

  3. Optical Absorption, Stability and Structure of NpO2+ Complexes with Dicarboxylic Acids

    International Nuclear Information System (INIS)

    Guoxin Tian; Linfeng Rao

    2006-01-01

    Complexation of NpO2+ with oxalic acid (OX),2,2'-oxydiacetic acid (ODA), 2,2'-iminodiacetic acid (IDA) and 2,2'-thiodiacetic acid (TDA), has been studied using spectrophotometry in1 M NaClO4. Both the position and the intensity of the absorption band of NpO2+ at 980 nm are affected by the formation of NpO2+/dicarboxylate complexes, providing useful information on the complexation strength, the coordination mode and the structure of the complexes

  4. Synthesis, Structure and Catalytic Activity of NHC-AgICarboxylate Complexes

    KAUST Repository

    Wong, Valerie H. L.

    2016-08-03

    A general synthetic route was used to prepare 15 new N-heterocyclic carbene (NHC)–AgI complexes bearing anionic carboxylate ligands [Ag(NHC)(O2CR)], including a homologous series of complexes of sterically flexible ITent ligands, which permit a systematic spectroscopic and theoretical study of the structural and electronic features of these compounds. The complexes displayed a significant ligand-accelerated effect in the intramolecular cyclisation of propargylic amides to oxazolidines. The substrate scope is highly complementary to that previously achieved by NHC–Au and pyridyl–AgI complexes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

  5. Novel polymeric potassium complex: Its synthesis, structural characterization, photoluminescence and electrochemical properties

    Energy Technology Data Exchange (ETDEWEB)

    Ceyhan, Goekhan [Chemistry Department, K.Maras Suetcue Imam University, 46100 K.Maras (Turkey); Tuemer, Mehmet, E-mail: mtumer@ksu.edu.tr [Chemistry Department, K.Maras Suetcue Imam University, 46100 K.Maras (Turkey); Koese, Muhammet; McKee, Vickie [Chemistry Department, Loughborough University, LE11 3TU Leicestershire (United Kingdom)

    2012-03-15

    In this paper, we obtained a novel poly(vanillinato potassium) complex (PVP) as a single crystal and characterized by analytical and spectroscopic methods. A single crystal of the PVP was obtained from the acetone solution. X-ray structural data show that crystals contain polymeric K{sup +} complex of vanillin. Each potassium ion in the polymeric structure is identical and seven-coordinate, bonded to two methoxy, two phenoxy and three aldehyde oxygen atoms from four vaniline molecules. Two aldehyde oxygen atoms are bridging between potassium ions. It crystallizes in the monoclinic system, space group P2{sub 1}/c, with lattice parameters a=9.6215(10) A, b=17.4139(19) A, c=9.6119(10) A, {beta}=100.457(2) Degree-Sign and Z=4. Thermal properties of the PVP were investigated by TGA, DTA and DSC methods. The electrochemical properties of the complex were studied in different solvents and at various scan rates. The luminescence properties of the complex in different solvents and at different pH values have been investigated. The results show that the complex exhibits more efficient luminescence property in CH{sub 3}CN and n-butanol. - Highlights: Black-Right-Pointing-Pointer Novel polymeric potassium complex was prepared and fully characterized. Black-Right-Pointing-Pointer X-ray crystal structure of complex was reported. Black-Right-Pointing-Pointer Electrochemical properties of compound were investigated. Black-Right-Pointing-Pointer Thermal and DSC measurements of complex were examined.

  6. Copper-based metal coordination complexes with Voriconazole ligand: Syntheses, structures and antimicrobial properties

    Science.gov (United States)

    Zhao, Yan-Ming; Tang, Gui-Mei; Wang, Yong-Tao; Cui, Yue-Zhi; Ng, Seik Weng

    2018-03-01

    Three new chiral metal coordination complexes, namely, [Cu(FZ)2(CH3COO)2(H2O)]·2H2O (1), [Cu(FZ)2(NO3)2] (2), and [Cu2(FZ)2 (H2O)8](SO4)2·4H2O (3) [FZ = (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidiny)-1-(1H-1,2,4-triazol-1-yl)-2-butanol) (Voriconazole)] have been obtained by the reaction of Cu(II) salts and the free ligand FZ at room temperature. Complexes 1-3 were structurally characterized by X-ray single-crystal diffraction, IR, UV-vis, powder X-ray diffraction (PXRD), and thermogravimetric analysis (TGA). Complex 1 crystallizes in the chiral space group C2, which exhibits a mono-nuclear structure. Both complexes 2 and 3 display a one-dimensional (1D) tape structure, which crystallize in chiral space group P21212 and P212121, respectively. Among these complexes, there exist a variety of hydrogen bonds and stacking interactions, through which a three-dimensional supramolecular architecture will be generated. Compared with the standard (Voriconazole), these Cu-based complexes show the more potent inhibiting efficiency against the species of Candida and Aspergillus. Moreover, among these complexes, complex 1 shows the most excellent efficiency.

  7. Three-Dimentional Structures of Autophosphorylation Complexes in Crystals of Protein Kinases

    KAUST Repository

    Dumbrack, Roland

    2016-01-26

    Protein kinase autophosphorylation is a common regulatory mechanism in cell signaling pathways. Several autophosphorylation complexes have been identified in crystals of protein kinases, with a known serine, threonine, or tyrosine autophosphorylation site of one kinase monomer sitting in the active site of another monomer of the same protein in the crystal. We utilized a structural bioinformatics method to identify all such autophosphorylation complexes in X-ray crystallographic structures in the Protein Data Bank (PDB) by generating all unique kinase/kinase interfaces within and between asymmetric units of each crystal and measuring the distance between the hydroxyl oxygen of potential autophosphorylation sites and the oxygen atoms of the active site aspartic acid residue side chain. We have identified 15 unique autophosphorylation complexes in the PDB, of which 5 complexes have not previously been described in the relevant publications on the crystal structures (N-terminal juxtamembrane regions of CSF1R and EPHA2, activation loop tyrosines of LCK and IGF1R, and a serine in a nuclear localization signal region of CLK2. Mutation of residues in the autophosphorylation complex interface of LCK either severely impaired autophosphorylation or increased it. Taking the autophosphorylation complexes as a whole and comparing them with peptide-substrate/kinase complexes, we observe a number of important features among them. The novel and previously observed autophosphorylation sites are conserved in many kinases, indicating that by homology we can extend the relevance of these complexes to many other clinically relevant drug targets.

  8. Typological diversity of tall buildings and complexes in relation to their functional structure

    Science.gov (United States)

    Generalov, Viktor P.; Generalova, Elena M.; Kalinkina, Nadezhda A.; Zhdanova, Irina V.

    2018-03-01

    The paper focuses on peculiarities of tall buildings and complexes, their typology and its formation in relation to their functional structure. The research is based on the analysis of tall buildings and complexes and identifies the following main functional elements of their formation: residential, administrative (office), hotel elements. The paper also considers the following services as «disseminated» in the space-planning structure: shops, medicine, entertainment, kids and sports facilities, etc., their location in the structure of the total bulk of the building and their impact on typological diversity. Research results include suggestions to add such concepts as «single-function tall buildings» and «mixed-use tall buildings and complexes» into the classification of tall buildings. In addition, if a single-function building or complex performs serving functions, it is proposed to add such concepts as «a residential tall building (complex) with provision of services», «an administrative (public) tall building (complex) with provision of services» into the classification of tall buildings. For mixed-use buildings and complexes the following terms are suggested: «a mixed-use tall building with provision of services», «a mixed-use tall complex with provision of services».

  9. RNACompress: Grammar-based compression and informational complexity measurement of RNA secondary structure

    Directory of Open Access Journals (Sweden)

    Chen Chun

    2008-03-01

    Full Text Available Abstract Background With the rapid emergence of RNA databases and newly identified non-coding RNAs, an efficient compression algorithm for RNA sequence and structural information is needed for the storage and analysis of such data. Although several algorithms for compressing DNA sequences have been proposed, none of them are suitable for the compression of RNA sequences with their secondary structures simultaneously. This kind of compression not only facilitates the maintenance of RNA data, but also supplies a novel way to measure the informational complexity of RNA structural data, raising the possibility of studying the relationship between the functional activities of RNA structures and their complexities, as well as various structural properties of RNA based on compression. Results RNACompress employs an efficient grammar-based model to compress RNA sequences and their secondary structures. The main goals of this algorithm are two fold: (1 present a robust and effective way for RNA structural data compression; (2 design a suitable model to represent RNA secondary structure as well as derive the informational complexity of the structural data based on compression. Our extensive tests have shown that RNACompress achieves a universally better compression ratio compared with other sequence-specific or common text-specific compression algorithms, such as Gencompress, winrar and gzip. Moreover, a test of the activities of distinct GTP-binding RNAs (aptamers compared with their structural complexity shows that our defined informational complexity can be used to describe how complexity varies with activity. These results lead to an objective means of comparing the functional properties of heteropolymers from the information perspective. Conclusion A universal algorithm for the compression of RNA secondary structure as well as the evaluation of its informational complexity is discussed in this paper. We have developed RNACompress, as a useful tool

  10. Isotope-edited proton NMR study on the structure of a pepsin/inhibitor complex

    International Nuclear Information System (INIS)

    Fesik, S.W.; Luly, J.R.; Erickson, J.W.; Abad-Zapatero, C.

    1988-01-01

    A general approach is illustrated for providing detailed structural information on large enzyme/inhibitor complexes using NMR spectroscopy. The method involves the use of isotopically labeled ligands to simplify two-dimensional NOE spectra of large molecular complexes by isotope-editing techniques. With this approach, the backbone and side-chain conformations (at the P 2 and P 3 sites) of a tightly bound inhibitor of porcine pepsin have bene determined. In addition, structural information on the active site of pepsin has been obtained. Due to the sequence homology between porcine pepsin and human renin, this structural information may prove useful for modeling renin/inhibitor complexes with the ultimate goal of designing more effective renin inhibitors. Moreover, this general approach can be applied to study other biological systems of interest such as other enzyme/inhibitor complexes, ligands bound to soluble receptors, and enzyme/substrate interactions

  11. Molecular and electronic structure of chromium(V) nitrido complexes with azide and isothiocyanate ligands

    DEFF Research Database (Denmark)

    Bendix, Jesper; Birk, Torben; Weyhermüller, Thomas

    2005-01-01

    . This absorption provides the spectrochemical series for the equatorial ligands, which is found to be numerically almost identical to that determined for chromium(III). DFT calculations reproduce the observed structures and corroborate the ligand field picture of the electronic structure of these complexes....

  12. Complex Network Structure Influences Processing in Long-Term and Short-Term Memory

    Science.gov (United States)

    Vitevitch, Michael S.; Chan, Kit Ying; Roodenrys, Steven

    2012-01-01

    Complex networks describe how entities in systems interact; the structure of such networks is argued to influence processing. One measure of network structure, clustering coefficient, C, measures the extent to which neighbors of a node are also neighbors of each other. Previous psycholinguistic experiments found that the C of phonological…

  13. Water retention, gas transport, and pore network complexity during short-term regeneration of soil structure

    DEFF Research Database (Denmark)

    Arthur, Emmanuel; Møldrup, Per; Schjønning, Per

    2013-01-01

    mm sieved) samples of varying clay mineralogy (illite, kaolinite, and smectite) amended with organic material (7.5 t ha–1). Also, the newly-formed structure was compared with that of sieved repacked (SR) and natural intact samples. Assessment and comparison of structure complexity and organization....... The proportion of pores > 100 1m increased in order: smectite

  14. Surface complexation of carbonate on goethite: IR spectroscopy, structure & charge distribution

    NARCIS (Netherlands)

    Hiemstra, T.; Rahnemaie, R.; Riemsdijk, van W.H.

    2004-01-01

    The adsorption of carbonate on goethite has been evaluated, focussing on the relation between the structure of the surface complex and corresponding adsorption characteristics, like pH dependency and proton co-adsorption. The surface structure of adsorbed CO3-2 has been assessed with (1) a

  15. Structure of Salmonella typhimurium OMP Synthase in a Complete Substrate Complex

    DEFF Research Database (Denmark)

    Grubmeyer, Charles; Hansen, Michael Riis; Fedorov, Alexander A.

    2012-01-01

    Dimeric Salmonella typhimurium orotate phosphoribosyltransferase (OMP synthase, EC 2.4.2.10), a key enzyme in de novo pyrimidine nucleotide synthesis, has been cocrystallized in a complete substrate E·MgPRPP·orotate complex and the structure determined to 2.2 Å resolution. This structure resem...

  16. Synthesis and X-ray structure of the dysprosium(III) complex derived ...

    African Journals Online (AJOL)

    Synthesis and X-ray structure of the dysprosium(III) complex derived from the ligand 5-chloro-1 ... Bulletin of the Chemical Society of Ethiopia ... synthesized and its crystal structure determined by single X-ray diffraction at room temperature.

  17. Various types of metal complexes based on chelating {beta}-diketones and their structural analogues

    Energy Technology Data Exchange (ETDEWEB)

    Skopenko, Viktor V; Amirkhanov, Vladimir M; Sliva, T Yu [Department of Chemistry, Kyiv National Taras Shevchenko University (Ukraine); Vasilchenko, Igor S; Anpilova, E L; Garnovskii, Alexander D [Institute of Physical and Organic Chemistry, Rostov State University, Rostov-on-Don (Russian Federation)

    2004-08-31

    Data on the synthesis and structures of {beta}-diketonates and their N,P-containing structural analogues are generalised and described systematically. The possibility of creating diverse metal complexes with various modes of coordination of typical chelating ligands is discussed.

  18. Various types of metal complexes based on chelating β-diketones and their structural analogues

    International Nuclear Information System (INIS)

    Skopenko, Viktor V; Amirkhanov, Vladimir M; Sliva, T Yu; Vasilchenko, Igor S; Anpilova, E L; Garnovskii, Alexander D

    2004-01-01

    Data on the synthesis and structures of β-diketonates and their N,P-containing structural analogues are generalised and described systematically. The possibility of creating diverse metal complexes with various modes of coordination of typical chelating ligands is discussed.

  19. Beam model for seismic analysis of complex shear wall structure based on the strain energy equivalence

    International Nuclear Information System (INIS)

    Reddy, G.R.; Mahajan, S.C.; Suzuki, Kohei

    1997-01-01

    A nuclear reactor building structure consists of shear walls with complex geometry, beams and columns. The complexity of the structure is explained in the section Introduction. Seismic analysis of the complex reactor building structure using the continuum mechanics approach may produce good results but this method is very difficult to apply. Hence, the finite element approach is found to be an useful technique for solving the dynamic equations of the reactor building structure. In this approach, the model which uses finite elements such as brick, plate and shell elements may produce accurate results. However, this model also poses some difficulties which are explained in the section Modeling Techniques. Therefore, seismic analysis of complex structures is generally carried out using a lumped mass beam model. This model is preferred because of its simplicity and economy. Nevertheless, mathematical modeling of a shear wall structure as a beam requires specialized skill and a thorough understanding of the structure. For accurate seismic analysis, it is necessary to model more realistically the stiffness, mass and damping. In linear seismic analysis, modeling of the mass and damping may pose few problems compared to modeling the stiffness. When used to represent a complex structure, the stiffness of the beam is directly related to the shear wall section properties such as area, shear area and moment of inertia. Various beam models which are classified based on the method of stiffness evaluation are also explained under the section Modeling Techniques. In the section Case Studies the accuracy and simplicity of the beam models are explained. Among various beam models, the one which evaluates the stiffness using strain energy equivalence proves to be the simplest and most accurate method for modeling the complex shear wall structure. (author)

  20. Phase behavior and structure of stable complexes between a long polyanion and a branched polycation

    Science.gov (United States)

    Mengarelli, Valentina; Zeghal, Mehdi; Auvray, Loïc; Clemens, Daniel

    2011-08-01

    The association between oppositely charged branched polyethylenimine (BPEI) and polymethacrylic acid (PMA) in the dilute regime is investigated using turbidimetric titration and electrophoretic mobility measurements. The complexation is controlled by tuning continuously the pH-sensitive charge of the polyacid in acidic solution. The formation of soluble and stable positively charged complexes is a cooperative process characterized by the existence of two regimes of weak and strong complexation. In the regime of weak complexation, a long PMA chain overcharged by several BPEI molecules forms a binary complex. As the charge of the polyacid increases, these binary complexes condense at a well defined charge ratio of the mixture to form large positively charged aggregates. The overcharging and the existence of two regimes of complexation are analyzed in the light of recent theories. The structure of the polyelectrolytes is investigated at higher polymer concentration by small angle neutron scattering. Binary complexes of finite size present an open structure where the polyacid chains connecting a small number of BPEI molecules have shrunk slightly. In the condensed complexes, BPEI molecules, wrapped by polyacid chains, form networks of stretched necklaces.

  1. Crystal structure of the complex of carboxypeptidase A with a strongly bound phosphonate in a new crystalline form: comparison with structures of other complexes.

    Science.gov (United States)

    Kim, H; Lipscomb, W N

    1990-06-12

    O-[[(1R)-[[N-(Phenylmethoxycarbonyl)-L-alanyl]amino]ethyl] hydroxyphosphinyl]-L-3-phenyllacetate [ZAAP(O)F], an analogue of (benzyloxycarbonyl)-Ala-Ala-Phe or (benzyloxycarbonyl)-Ala-Ala-phenyllactate, binds to carboxypeptidase A with great affinity (Ki = 3 pM). Similar phosphonates have been shown to be transition-state analogues of the CPA-catalyzed hydrolysis [Hanson, J. E., Kaplan, A. P., & Bartlett, P. A. (1989) Biochemistry 28, 6294-6305]. In the present study, the structure of the complex of this phosphonate with carboxypeptidase A has been determined by X-ray crystallography to a resolution of 2.0 A. The complex crystallizes in the space group P2(1)2(1)2(1) with cell dimensions a = 61.9 A, b = 67.2 A, and c = 76.2 A. The structure of the complex was solved by molecular replacement. Refinement of the structure against 20,776 unique reflections between 10.0 and 2.0 A yields a crystallographic residual of 0.193, including 140 water molecules. The two phosphinyl oxygens of the inhibitor bind to the active-site zinc at 2.2 A on the electrophilic (Arg-127) side and 3.1 A on the nucleophilic (Glu-270) side. Various features of the binding mode of this phosphonate inhibitor are consistent with the hypothesis that carboxypeptidase A catalyzed hydrolysis proceeds through a general-base mechanism in which the carbonyl carbon of the substrate is attacked by Zn-hydroxyl (or Zn-water). An unexpected feature of the bound inhibitor, the cis carbamoyl ester bond at the benzyloxycarbonyl linkage to alanine, allows the benzyloxycarbonyl phenyl ring of the inhibitor to interact favorably with Tyr-198. This complex structure is compared with previous structures of carboxypeptidase A, including the complexes with the potato inhibitor, a hydrated keto methylene substrate analogue, and a phosphonamidate inhibitor. Comparisons are also made with the complexes of thermolysin with some phosphonamidate inhibitors.

  2. Synthesis, structure and luminescence properties of lanthanide complex with a new tetrapodal ligand featuring salicylamide arms

    International Nuclear Information System (INIS)

    Song Xueqin; Wen Xiaoguang; Liu Weisheng; Wang Daqi

    2010-01-01

    A new tetrapodal ligand 1,1,1-tetrakis{[(2'-(2-furfurylaminoformyl))phenoxyl]methyl}methane (L) has been prepared and their coordination chemistry with Ln III ions has been investigated. The structure of {[Ln 4 L 3 (NO 3 ) 12 ].H 2 O} ∞ (Ln=Nd, Eu)] shows the binodal 4,3-connected three-dimensional interpenetration coordination polymers with topology of a (8 6 ) 3 (8 3 ) 4 notation. [DyL(NO 3 ) 3 (H 2 O) 2 ].0.5CH 3 OH and [ErL(NO 3 ) 3 (H 2 O) (CH 3 OH)].CH 3 COCH 3 is a 1:1 mononuclear complex with interesting supramolecular features. The structure of [NdL(H 2 O) 6 ].3ClO 4 .3H 2 O is a 2:1 mononuclear complex which further self-assembled through hydrogen bond to form a three-dimensional supramolecular structures. The result presented here indicates that both subtle variation of the terminal group and counter anions can be applied in the modulation of the overall molecular structures of lanthanide complex of salicylamide derivatives due to the structure specialties of this type of ligand. The luminescence properties of the Eu III complex are also studied in detail. - Grapical Abstract: We present here a series of zero- to three-dimensional lanthanide coordination structures and luminescence properties of Eu(III) complex of a new tetrapodal ligand.

  3. Atomic Resolution Imaging of Nanoscale Structural Ordering in a Complex Metal Oxide Catalyst

    KAUST Repository

    Zhu, Yihan

    2012-08-28

    The determination of the atomic structure of a functional material is crucial to understanding its "structure-to-property" relationship (e.g., the active sites in a catalyst), which is however challenging if the structure possesses complex inhomogeneities. Here, we report an atomic structure study of an important MoVTeO complex metal oxide catalyst that is potentially useful for the industrially relevant propane-based BP/SOHIO process. We combined aberration-corrected scanning transmission electron microscopy with synchrotron powder X-ray crystallography to explore the structure at both nanoscopic and macroscopic scales. At the nanoscopic scale, this material exhibits structural and compositional order within nanosized "domains", while the domains show disordered distribution at the macroscopic scale. We proposed that the intradomain compositional ordering and the interdomain electric dipolar interaction synergistically induce the displacement of Te atoms in the Mo-V-O channels, which determines the geometry of the multifunctional metal oxo-active sites.

  4. Fritjof Capra’s holism and the structures of philosophical conceptualisation: The logosemantics of complexity

    Directory of Open Access Journals (Sweden)

    P.J. Visagie

    1998-03-01

    Full Text Available This article explores a field of study that I call logosemantics: the theory of conceptual structures that determine philosophical expressions of ultimate insight. The kind of structures that logosemantics postulates are described with reference to the holistic philosophy of Capra. In particular the conceptualisation of holistic complexity in relation to reductionistic simplicity is thematised. In the course of this analysis the logosemantic place of complexity in the conceptual structure of philosophically foundational expressions is identified, with reference not only to Capra, but also to various philosophical "languages" in the history of Western thought, from Greek metaphysics to systems philosophy and post-structuralism. Attention is also given to some Eastern philosophies. After a purely descriptive analysis of logosemantic form, the possibility of logosemantic criticism is considered. The relation of simplicity and complexity is reviewed again, and an alternative interpretation to the one seemingly favoured by Capra is suggested.

  5. Imaging and structural studies of DNA–protein complexes and membrane ion channels

    KAUST Repository

    Marini, Monica; Limongi, Tania; Falqui, Andrea; Genovese, Alessandro; Allione, Marco; Moretti, Manola; Lopatin, Sergei; Tirinato, Luca; Das, Gobind; Torre, Bruno; Giugni, Andrea; Cesca, F.; Benfenati, F.; Di Fabrizio, Enzo M.

    2017-01-01

    In bio-imaging by electron microscopy, damage of the sample and limited contrast are the two main hurdles for reaching high image quality. We extend a new preparation method based on nanofabrication and super-hydrophobicity to the imaging and structural studies of nucleic acids, nucleic acid-protein complexes (DNA/Rad51 repair protein complex) and neuronal ion channels (gap-junction, K+ and GABA(A) channels) as paradigms of biological significance and increasing complexity. The preparation method is based on the liquid phase and is compatible with physiological conditions. Only in the very last stage, samples are dried for TEM analysis. Conventional TEM and high-resolution TEM (HRTEM) were used to achieve a resolution of 3.3 and 1.5 angstrom, respectively. The EM dataset quality allows the determination of relevant structural and metrological information on the DNA structure, DNA-protein interactions and ion channels, allowing the identification of specific macromolecules and their structure.

  6. Imaging and structural studies of DNA–protein complexes and membrane ion channels

    KAUST Repository

    Marini, Monica

    2017-01-17

    In bio-imaging by electron microscopy, damage of the sample and limited contrast are the two main hurdles for reaching high image quality. We extend a new preparation method based on nanofabrication and super-hydrophobicity to the imaging and structural studies of nucleic acids, nucleic acid-protein complexes (DNA/Rad51 repair protein complex) and neuronal ion channels (gap-junction, K+ and GABA(A) channels) as paradigms of biological significance and increasing complexity. The preparation method is based on the liquid phase and is compatible with physiological conditions. Only in the very last stage, samples are dried for TEM analysis. Conventional TEM and high-resolution TEM (HRTEM) were used to achieve a resolution of 3.3 and 1.5 angstrom, respectively. The EM dataset quality allows the determination of relevant structural and metrological information on the DNA structure, DNA-protein interactions and ion channels, allowing the identification of specific macromolecules and their structure.

  7. Complexes of uranyl nitrate with 2,6-pyridinedicarboxamides: synthesis, crystal structure, and DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Alyapyshev, Mikhail; Babain, Vasiliy [ITMO University, 49, Kronverksky pr., 197101, St. Petersburg (Russian Federation); ThreeArc Mining Ltd., 5, Stary Tolmachevskiy per., 115184, Moscow (Russian Federation); Tkachenko, Lyudmila; Lumpov, Alexander [Khlopin Radium Institute, 28, 2nd Murinskiy pr., 194021, St. Petersburg (Russian Federation); Gurzhiy, Vladislav; Zolotarev, Andrey; Dar' in, Dmitriy [St. Petersburg State University, 7-9, Universitetskaya nab., 199034, St. Petersburg (Russian Federation); Ustynyuk, Yuriy; Gloriozov, Igor [M.V. Lomonosov Moscow State University, 119991, Moscow (Russian Federation); Paulenova, Alena [Department of Nuclear Engineering, Oregon State University, Corvallis, OR (United States)

    2017-05-04

    Two complexes of uranyl nitrate with N,N,N',N'-tetrabutyl-2,6-pyridinedicarboxamide (TBuDPA) and N,N'-diethyl-N,N'-diphenyl-2,6-pyridinedicarboxamide (EtPhDPA) were synthesized and studied. The complex of tetraalkyl-2,6-pyridinedicarboxamide with metal nitrate was synthesized for the first time. XRD analysis revealed the different type of complexation: a 1:1 metal:ligand complex for EtPhDPA and complex with polymeric structure for TBuDPA. The quantum chemical calculations (DFT) confirm that both ligands form the most stable complexes that match the minimal values pre-organization energy of the ligands. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  8. Synthesis, structural characterization and cytotoxic activity of two new organoruthenium(II complexes

    Directory of Open Access Journals (Sweden)

    SANJA GRGURIC-SIPKA

    2008-06-01

    Full Text Available Two new p-cymene ruthenium(II complexes containing as additional ligands N-methylpiperazine ([(η6-p-cymeneRuCl2(CH3NH(CH24NH]PF6, complex 1 or vitamin K3-thiosemicarbazone ([(η6-p-cymeneRuCl2(K3tsc], complex 2 were synthesized starting from [(η6-p-cymene2RuCl2]2 and the corresponding ligand. The complexes were characterized by elemental analysis, IR, electronic absorption and NMR spectroscopy. The X-ray crystal structure determination of complex 1 revealed “piano-stool” geometry. The differences in the cytotoxic activity of the two complexes are discussed in terms of the ligand present.

  9. Complex modal properties of coupled moderately light equipment-structure systems

    International Nuclear Information System (INIS)

    Gupta, A.K.; Jaw Jingwen

    1986-01-01

    A new improved perturbation method for evaluating complex modal properties of coupled equipment-structure systems is presented. The method is applicable even when the equipment is not very light, and when the secondary system (equipment) introduces static constraint on the primary system (structure). The new method is applied to nine 8DOF coupled multiply connected equipment-structure systems. It is shown that the new method yields results which are in excellent agreement with the corresponding exact results. (orig.)

  10. Crystal structure of the human 4-1BB/4-1BBL complex.

    Science.gov (United States)

    Gilbreth, Ryan N; Oganesyan, Vaheh Y; Amdouni, Hamza; Novarra, Shabazz; Grinberg, Luba; Barnes, Arnita; Baca, Manuel

    2018-05-02

    4-1BBL is a member of the TNF superfamily and is the ligand for the TNFRsuperfamily receptor, 4-1BB. 4-1BB plays an immunomodulatory role in T cells and NK cells and agonists of this receptor have garnered strong attention as potentialimmunotherapy agents. Broadly speaking, the structural features of TNF superfamilymembers, their receptors and ligand/receptor complexes are similar. However, apublished crystal structure of human 4-1BBL suggests that it may be unique in thisregard, exhibiting a three-bladed propeller-like trimer assembly that is distinctly different from that observed in other family members. This unusual structure also suggests that the human 4-1BB/4-1BBL complex may be structurally unique within the TNF/TNFR superfamily, but to date no structural data have been reported. Here we report the crystal structure of the human 4-1BB/4-1BBL complex at 2.4 Å resolution. In this structure, 4-1BBL does not adopt the unusual trimer assembly previously reported, but instead forms a canonical bell-shaped trimer typical of other TNF superfamily members. The structure of 4-1BB is also largely canonical as is the 4-1BB/4-1BBL complex. Mutational data support the 4-1BBL structure reported here as being biologically relevant, suggesting that the previously reported structure is not. Together, the data presented here offer insight into structure/function relationships in the 4-1BB/4-1BBL system and improve our structural understanding of the TNF/TNFR superfamily more broadly. Published under license by The American Society for Biochemistry and Molecular Biology, Inc.

  11. Synthesis of complex oxides with garnet structure by spray drying of an aqueous salt solution

    Science.gov (United States)

    Makeenko, A. V.; Larionova, T. V.; Klimova-Korsmik, O. G.; Starykh, R. V.; Galkin, V. V.; Tolochko, O. V.

    2017-04-01

    The use of spray drying to obtain powders of complex oxides with a garnet structure has demonstrated. The processes occurring during heating of the synthesized oxide-salt product, leading to the formation of a material with a garnet structure, have been investigated using DTA, TGA, XPS, and XRD. It has been shown that a single-phase garnet structure of system (Y x Gd(3- x))3Al5O12 can be synthesized over the entire range of compositions.

  12. The Gd{sub 14}Ag{sub 51} structure type and its relation to some complex amalgam structures

    Energy Technology Data Exchange (ETDEWEB)

    Tambornino, Frank; Sappl, Jonathan; Hoch, Constantin, E-mail: constantin.hoch@cup.uni-muenchen.de

    2015-01-05

    Highlights: • The Gd{sub 14}Ag{sub 51} structure type has been revisited on the basis of single crystal diffraction data. • Symmetry analysis from electron density and TEM shows the space group P6/m to be true. • Gd{sub 14}Ag{sub 51} shows good metallic behaviour. • Structure relations to alkali, alkaline-earth and rare-earth metal amalgams can be established. • Complexity values for the RE{sub 14}Ag{sub 51} structure family were calculated. - Abstract: A plethora of binary and ternary intermetallic compounds has been assigned to the Gd{sub 14}Ag{sub 51} structure type, crystallising in the hexagonal system (space group P6/m, a = 1264.30(18) pm, c = 933.58(11) pm for Gd{sub 14}Ag{sub 51}). Starting in the late 1960s, much work has been invested in the structural elucidation of these crystal structures. However, reliable single crystal data are scarce, and most structure type assignments have been performed merely on the basis of powder data. We have redetermined four representatives of the binary RE{sub 14}Ag{sub 51} structure type (RE = Y, Ce, Gd, Tb) with modern high-precision single crystal X-ray methods. The assignment of the Gd{sub 14}Ag{sub 51} structure type to space group P6/m was additionally verified by careful analysis of high resolution transmission electron micrographs. We emphasise the close relation of the Gd{sub 14}Ag{sub 51} structure type to the structures of some recently described amalgams of similar composition focussing on disorder phenomena and structural complexity. Furthermore, we provide detailed information on synthesis as well as electrical and magnetic properties for Gd{sub 14}Ag{sub 51}, the parent compound of this structure family.

  13. Low-Dimensional Nanomaterials and Molecular Dielectrics for Radiation-Hard Electronics

    Science.gov (United States)

    McMorrow, Julian

    for SAND deposition, supporting the SAND superlattice structure and its superlative electronic properties on a metal surface. This result is critical for conducting fundamental transport studies when integrating SAND with novel semiconductor materials, as well as enabling complex circuit integration and SAND on flexible substrates. Altogether, these works drive the integration of novel nanoelectronic materials for future electronics while providing an understanding of their varying radiation response mechanisms to enable their adoption in future space-bound applications.

  14. Identification of Protein Complexes Using Weighted PageRank-Nibble Algorithm and Core-Attachment Structure.

    Science.gov (United States)

    Peng, Wei; Wang, Jianxin; Zhao, Bihai; Wang, Lusheng

    2015-01-01

    Protein complexes play a significant role in understanding the underlying mechanism of most cellular functions. Recently, many researchers have explored computational methods to identify protein complexes from protein-protein interaction (PPI) networks. One group of researchers focus on detecting local dense subgraphs which correspond to protein complexes by considering local neighbors. The drawback of this kind of approach is that the global information of the networks is ignored. Some methods such as Markov Clustering algorithm (MCL), PageRank-Nibble are proposed to find protein complexes based on random walk technique which can exploit the global structure of networks. However, these methods ignore the inherent core-attachment structure of protein complexes and treat adjacent node equally. In this paper, we design a weighted PageRank-Nibble algorithm which assigns each adjacent node with different probability, and propose a novel method named WPNCA to detect protein complex from PPI networks by using weighted PageRank-Nibble algorithm and core-attachment structure. Firstly, WPNCA partitions the PPI networks into multiple dense clusters by using weighted PageRank-Nibble algorithm. Then the cores of these clusters are detected and the rest of proteins in the clusters will be selected as attachments to form the final predicted protein complexes. The experiments on yeast data show that WPNCA outperforms the existing methods in terms of both accuracy and p-value. The software for WPNCA is available at "http://netlab.csu.edu.cn/bioinfomatics/weipeng/WPNCA/download.html".

  15. Synthesis, structures, and luminescent properties of lanthanide complexes with triphenylphospine oxide

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Yan; Xu, Shan; Wang, Xin; Li, Yue-Xue; Jin, Qiong-Hua [Department of Chemistry, Capital Normal University, Beijing (China); Liu, Min [The College of Materials Science and Engineering, Beijing University of Technology (China); Xin, Xiu-Lan [School of Food and Chemical Engineering, Beijing Technology and Business University (China)

    2017-07-03

    Seven lanthanide complexes [Ln(OPPh{sub 3}){sub 3}(NO{sub 3}){sub 3}] (1-3) (OPPh{sub 3} = triphenylphosphine oxide, Ln = Nd, Sm, Gd), [Dy(OPPh{sub 3}){sub 4}(NO{sub 3}){sub 2}](NO{sub 3}) (4), [Ln(OPPh{sub 3}){sub 3}(NO{sub 3}){sub 3}]{sub 2} (5-7) (Ln = Pr, Eu, Gd) were synthesized by the reactions of different lanthanide salts and OPPh{sub 3} ligand in the air. These complexes were characterized by single-crystal X-ray diffraction analysis, elemental analysis, IR and fluorescence spectra. Structure analysis shows that complexes 1-4 are mononuclear complexes formed by OPPh{sub 3} ligands and nitrates. The asymmetric units of complexes 5-7 consist of two crystallographic-separate molecules. Complex 1 is self-assembled to construct a 2D layer-structure of (4,4) net topology by hydrogen bond interactions. The other complexes show a 1D chain-like structure that was assembled by OPPh{sub 3} ligands and nitrate ions through C-H..O interactions. Solid emission spectra of compounds 4 and 6 are assigned to the characteristic fluorescence of Tb{sup 3+} (λ{sub em} = 480, 574 nm) and Eu{sup 3+} (λ{sub em} = 552, 593, 619, 668 nm). (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. Methodology for Simulation and Analysis of Complex Adaptive Supply Network Structure and Dynamics Using Information Theory

    Directory of Open Access Journals (Sweden)

    Joshua Rodewald

    2016-10-01

    Full Text Available Supply networks existing today in many industries can behave as complex adaptive systems making them more difficult to analyze and assess. Being able to fully understand both the complex static and dynamic structures of a complex adaptive supply network (CASN are key to being able to make more informed management decisions and prioritize resources and production throughout the network. Previous efforts to model and analyze CASN have been impeded by the complex, dynamic nature of the systems. However, drawing from other complex adaptive systems sciences, information theory provides a model-free methodology removing many of those barriers, especially concerning complex network structure and dynamics. With minimal information about the network nodes, transfer entropy can be used to reverse engineer the network structure while local transfer entropy can be used to analyze the network structure’s dynamics. Both simulated and real-world networks were analyzed using this methodology. Applying the methodology to CASNs allows the practitioner to capitalize on observations from the highly multidisciplinary field of information theory which provides insights into CASN’s self-organization, emergence, stability/instability, and distributed computation. This not only provides managers with a more thorough understanding of a system’s structure and dynamics for management purposes, but also opens up research opportunities into eventual strategies to monitor and manage emergence and adaption within the environment.

  17. Predicting protein complexes using a supervised learning method combined with local structural information.

    Science.gov (United States)

    Dong, Yadong; Sun, Yongqi; Qin, Chao

    2018-01-01

    The existing protein complex detection methods can be broadly divided into two categories: unsupervised and supervised learning methods. Most of the unsupervised learning methods assume that protein complexes are in dense regions of protein-protein interaction (PPI) networks even though many true complexes are not dense subgraphs. Supervised learning methods utilize the informative properties of known complexes; they often extract features from existing complexes and then use the features to train a classification model. The trained model is used to guide the search process for new complexes. However, insufficient extracted features, noise in the PPI data and the incompleteness of complex data make the classification model imprecise. Consequently, the classification model is not sufficient for guiding the detection of complexes. Therefore, we propose a new robust score function that combines the classification model with local structural information. Based on the score function, we provide a search method that works both forwards and backwards. The results from experiments on six benchmark PPI datasets and three protein complex datasets show that our approach can achieve better performance compared with the state-of-the-art supervised, semi-supervised and unsupervised methods for protein complex detection, occasionally significantly outperforming such methods.

  18. Vulnerability of coral reef fisheries to a loss of structural complexity.

    Science.gov (United States)

    Rogers, Alice; Blanchard, Julia L; Mumby, Peter J

    2014-05-05

    Coral reefs face a diverse array of threats, from eutrophication and overfishing to climate change. As live corals are lost and their skeletons eroded, the structural complexity of reefs declines. This may have important consequences for the survival and growth of reef fish because complex habitats mediate predator-prey interactions [1, 2] and influence competition [3-5] through the provision of prey refugia. A positive correlation exists between structural complexity and reef fish abundance and diversity in both temperate and tropical ecosystems [6-10]. However, it is not clear how the diversity of available refugia interacts with individual predator-prey relationships to explain emergent properties at the community scale. Furthermore, we do not yet have the ability to predict how habitat loss might affect the productivity of whole reef communities and the fisheries they support. Using data from an unfished reserve in The Bahamas, we find that structural complexity is associated not only with increased fish biomass and abundance, but also with nonlinearities in the size spectra of fish, implying disproportionately high abundances of certain size classes. By developing a size spectrum food web model that links the vulnerability of prey to predation with the structural complexity of a reef, we show that these nonlinearities can be explained by size-structured prey refugia that reduce mortality rates and alter growth rates in different parts of the size spectrum. Fitting the model with data from a structurally complex habitat, we predict that a loss of complexity could cause more than a 3-fold reduction in fishery productivity. Copyright © 2014 Elsevier Ltd. All rights reserved.

  19. Structure of the higher plant light harvesting complex I: In vivo characterization and structural interdependence of the Lhca proteins

    NARCIS (Netherlands)

    Klimmek, F.; Ganeteg, U.; Ihalainen, J.A.; van Roon, H.; Jensen, P.E.; Scheller, H.V.; Dekker, J.P.; Jansson, S.

    2005-01-01

    We have investigated the structure of the higher plant light harvesting complex of photosystem I (LHCI) by analyzing PSI-LHCI particles isolated from a set of Arabidopsis plant lines, each lacking a specific Lhca (Lhca1-4) polypeptide. Functional antenna size measurements support the recent finding

  20. Structure of octaheme cytochrome c nitrite reductase from Thioalkalivibrio nitratireducens in a complex with phosphate

    International Nuclear Information System (INIS)

    Trofimov, A. A.; Polyakov, K. M.; Boiko, K. M.; Filimonenkov, A. A.; Dorovatovskii, P. V.; Tikhonova, T. V.; Popov, V. O.; Koval'chuk, M. V.

    2010-01-01

    Octaheme cytochrome c nitrite reductase from Thioalkalivibrio nitratireducens (TvNiR) catalyzes the reduction of nitrite and hydroxylamine to ammonia. The structures of the free enzyme and of the enzyme in complexes with the substrate (nitrite ion) and the inhibitor (azide ion) have been solved previously. In this study we report the structures of the oxidized complex of TvNiR with phosphate and of this complex reduced by europium(II) chloride (1.8- and 2.0-A resolution, the R factors are 15.9 and 16.7%, respectively) and the structure of the enzyme in the complex with cyanide (1.76-A resolution, the R factor is 16.5%), which was prepared by soaking a crystal of the oxidized phosphate complex of TvNiR. In the active site of the enzyme, the phosphate ion binds to the iron ion of the catalytic heme and to the side chains of the catalytic residues Arg131, Tyr303, and His361. The cyanide ion is coordinated to the heme-iron ion and is hydrogen bonded to the residue His361. In the structure of reduced TvNiR, the phosphate ion is bound in the same manner as in the structure of oxidized TvNiR, and the nine c oordinated europium ion is located on the surface of one of the crystallographically independent monomers of the enzyme.

  1. Structure-function relationship in complex brain networks expressed by hierarchical synchronization

    International Nuclear Information System (INIS)

    Zhou Changsong; Zemanova, Lucia; Zamora-Lopez, Gorka; Hilgetag, Claus C; Kurths, Juergen

    2007-01-01

    The brain is one of the most complex systems in nature, with a structured complex connectivity. Recently, large-scale corticocortical connectivities, both structural and functional, have received a great deal of research attention, especially using the approach of complex network analysis. Understanding the relationship between structural and functional connectivity is of crucial importance in neuroscience. Here we try to illuminate this relationship by studying synchronization dynamics in a realistic anatomical network of cat cortical connectivity. We model the nodes (cortical areas) by a neural mass model (population model) or by a subnetwork of interacting excitable neurons (multilevel model). We show that if the dynamics is characterized by well-defined oscillations (neural mass model and subnetworks with strong couplings), the synchronization patterns are mainly determined by the node intensity (total input strengths of a node) and the detailed network topology is rather irrelevant. On the other hand, the multilevel model with weak couplings displays more irregular, biologically plausible dynamics, and the synchronization patterns reveal a hierarchical cluster organization in the network structure. The relationship between structural and functional connectivity at different levels of synchronization is explored. Thus, the study of synchronization in a multilevel complex network model of cortex can provide insights into the relationship between network topology and functional organization of complex brain networks

  2. Structure-function relationship in complex brain networks expressed by hierarchical synchronization

    Energy Technology Data Exchange (ETDEWEB)

    Zhou Changsong [Institute of Physics, University of Potsdam, PF 601553, 14415 Potsdam (Germany); Zemanova, Lucia [Institute of Physics, University of Potsdam, PF 601553, 14415 Potsdam (Germany); Zamora-Lopez, Gorka [Institute of Physics, University of Potsdam, PF 601553, 14415 Potsdam (Germany); Hilgetag, Claus C [Jacobs University Bremen, Campus Ring 6, Rm 116, D-28759 Bremen (Germany); Kurths, Juergen [Institute of Physics, University of Potsdam, PF 601553, 14415 Potsdam (Germany)

    2007-06-15

    The brain is one of the most complex systems in nature, with a structured complex connectivity. Recently, large-scale corticocortical connectivities, both structural and functional, have received a great deal of research attention, especially using the approach of complex network analysis. Understanding the relationship between structural and functional connectivity is of crucial importance in neuroscience. Here we try to illuminate this relationship by studying synchronization dynamics in a realistic anatomical network of cat cortical connectivity. We model the nodes (cortical areas) by a neural mass model (population model) or by a subnetwork of interacting excitable neurons (multilevel model). We show that if the dynamics is characterized by well-defined oscillations (neural mass model and subnetworks with strong couplings), the synchronization patterns are mainly determined by the node intensity (total input strengths of a node) and the detailed network topology is rather irrelevant. On the other hand, the multilevel model with weak couplings displays more irregular, biologically plausible dynamics, and the synchronization patterns reveal a hierarchical cluster organization in the network structure. The relationship between structural and functional connectivity at different levels of synchronization is explored. Thus, the study of synchronization in a multilevel complex network model of cortex can provide insights into the relationship between network topology and functional organization of complex brain networks.

  3. Structure of octaheme cytochrome c nitrite reductase from Thioalkalivibrio nitratireducens in a complex with phosphate

    Energy Technology Data Exchange (ETDEWEB)

    Trofimov, A. A.; Polyakov, K. M., E-mail: kostya@eimb.relarn.ru [Russian Academy of Sciences, Engelhardt Institute of Molecular Biology (Russian Federation); Boiko, K. M.; Filimonenkov, A. A. [Russian Academy of Sciences, Bach Institute of Biochemistry (Russian Federation); Dorovatovskii, P. V. [Kurchatov Center for Synchrotron Radiation and Nanotechnology (Russian Federation); Tikhonova, T. V.; Popov, V. O. [Russian Academy of Sciences, Bach Institute of Biochemistry (Russian Federation); Koval' chuk, M. V. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

    2010-01-15

    Octaheme cytochrome c nitrite reductase from Thioalkalivibrio nitratireducens (TvNiR) catalyzes the reduction of nitrite and hydroxylamine to ammonia. The structures of the free enzyme and of the enzyme in complexes with the substrate (nitrite ion) and the inhibitor (azide ion) have been solved previously. In this study we report the structures of the oxidized complex of TvNiR with phosphate and of this complex reduced by europium(II) chloride (1.8- and 2.0-A resolution, the R factors are 15.9 and 16.7%, respectively) and the structure of the enzyme in the complex with cyanide (1.76-A resolution, the R factor is 16.5%), which was prepared by soaking a crystal of the oxidized phosphate complex of TvNiR. In the active site of the enzyme, the phosphate ion binds to the iron ion of the catalytic heme and to the side chains of the catalytic residues Arg131, Tyr303, and His361. The cyanide ion is coordinated to the heme-iron ion and is hydrogen bonded to the residue His361. In the structure of reduced TvNiR, the phosphate ion is bound in the same manner as in the structure of oxidized TvNiR, and the nine{sub c}oordinated europium ion is located on the surface of one of the crystallographically independent monomers of the enzyme.

  4. Estimating the complexity of 3D structural models using machine learning methods

    Science.gov (United States)

    Mejía-Herrera, Pablo; Kakurina, Maria; Royer, Jean-Jacques

    2016-04-01

    Quantifying the complexity of 3D geological structural models can play a major role in natural resources exploration surveys, for predicting environmental hazards or for forecasting fossil resources. This paper proposes a structural complexity index which can be used to help in defining the degree of effort necessary to build a 3D model for a given degree of confidence, and also to identify locations where addition efforts are required to meet a given acceptable risk of uncertainty. In this work, it is considered that the structural complexity index can be estimated using machine learning methods on raw geo-data. More precisely, the metrics for measuring the complexity can be approximated as the difficulty degree associated to the prediction of the geological objects distribution calculated based on partial information on the actual structural distribution of materials. The proposed methodology is tested on a set of 3D synthetic structural models for which the degree of effort during their building is assessed using various parameters (such as number of faults, number of part in a surface object, number of borders, ...), the rank of geological elements contained in each model, and, finally, their level of deformation (folding and faulting). The results show how the estimated complexity in a 3D model can be approximated by the quantity of partial data necessaries to simulated at a given precision the actual 3D model without error using machine learning algorithms.

  5. Quantifying Multiscale Habitat Structural Complexity: A Cost-Effective Framework for Underwater 3D Modelling

    Directory of Open Access Journals (Sweden)

    Renata Ferrari

    2016-02-01

    Full Text Available Coral reef habitat structural complexity influences key ecological processes, ecosystem biodiversity, and resilience. Measuring structural complexity underwater is not trivial and researchers have been searching for accurate and cost-effective methods that can be applied across spatial extents for over 50 years. This study integrated a set of existing multi-view, image-processing algorithms, to accurately compute metrics of structural complexity (e.g., ratio of surface to planar area underwater solely from images. This framework resulted in accurate, high-speed 3D habitat reconstructions at scales ranging from small corals to reef-scapes (10s km2. Structural complexity was accurately quantified from both contemporary and historical image datasets across three spatial scales: (i branching coral colony (Acropora spp.; (ii reef area (400 m2; and (iii reef transect (2 km. At small scales, our method delivered models with <1 mm error over 90% of the surface area, while the accuracy at transect scale was 85.3% ± 6% (CI. Advantages are: no need for an a priori requirement for image size or resolution, no invasive techniques, cost-effectiveness, and utilization of existing imagery taken from off-the-shelf cameras (both monocular or stereo. This remote sensing method can be integrated to reef monitoring and improve our knowledge of key aspects of coral reef dynamics, from reef accretion to habitat provisioning and productivity, by measuring and up-scaling estimates of structural complexity.

  6. Preparation and structural studies on organotin(IV) complexes with flavonoids

    International Nuclear Information System (INIS)

    Nagy, L.; Christy, A.A.; Sletten, E.; Andersen, Q.M.; Edelmann, F.T.

    1998-01-01

    Fourteen complexes of di-n-butyltin(IV) 2+ cations with flavonoid glycosides (rutin, hesperidin, 2',4',3-trihydroxy-5',4-dimetoxychalkone 4-rutinoside) and flavonoid aglycones (quercetin, morin, hesperitin and sorte flavones) were prepared. The composition of the complexes was determined by standard analytical methods. The results showed that complexes containing diorganotin(IV) 2+ moiety and the ligand in 1:1, 2:1 or 3:1 ratio are formed. The FTIR spectra were consistent with the presence of Sn-O (phenol or carbohydrate) vibration in the compounds. The structure of the complexes was measured by Moessbauer spectroscopy. Comparison of the experimental quadrupole splitting with those calculated on the basis of partial quadrupole splitting concept revealed that the complexes are of four types: with the central tin atoms surrounded by donor atoms in a purely trigonal-bipyramidal, octahedral+trigonal-bipyramidal, trigonal-bipyramidal+tetrahedral and octahedral+tetrahedral arrangement. This procedure also distinguished between the different structural isomers of both trigonal-bipyramidal and octahedral complexes. Conclusions could therefore be drawn on the factors determining which of the isomers are formed in the systems. The Moessbauer parameters obtained for organotin(IV)-flavonoid complexes were compared with those measured for organotin(IV)-carbohydrate complexes. (author)

  7. Light-matter interaction in low-dimensional materials. A theoretical study

    DEFF Research Database (Denmark)

    Gjerding, Morten Niklas

    , not sufficiently large to completely eliminate optical losses. We therefore propose a new class of layered materials with the chemical formula 2H-MXY where M is a group 4 transition metal atom, X is a chalcogen atom, and Y is a halogen atom (Cl, Br, I) which increases the size of the energy gaps and significantly...... reflected by a sign-difference in their dielectric tensor resulting in hyperbolic isofrequency contours. Hyperbolic metamaterials obtain their anisotropic response from an artificial sub-wavelength structuring and are limited in their performance by the period of the structuring - the smaller, the better...

  8. Theoretical study of the structure and reactivity of lanthanide and actinide based organometallic complexes

    International Nuclear Information System (INIS)

    Barros, N.

    2007-06-01

    In this PhD thesis, lanthanide and actinide based organometallic complexes are studied using quantum chemistry methods. In a first part, the catalytic properties of organo-lanthanide compounds are evaluated by studying two types of reactions: the catalytic hydro-functionalization of olefins and the polymerisation of polar monomers. The reaction mechanisms are theoretically determined and validated, and the influence of possible secondary non productive reactions is envisaged. A second part focuses on uranium-based complexes. Firstly, the electronic structure of uranium metallocenes is analysed. An analogy with the uranyl compounds is proposed. In a second chapter, two isoelectronic complexes of uranium IV are studied. After validating the use of DFT methods for describing the electronic structure and the reactivity of these compounds, it is shown that their reactivity difference can be related to a different nature of chemical bonding in these complexes. (author)

  9. Structural Behavioral Study on the General Aviation Network Based on Complex Network

    Science.gov (United States)

    Zhang, Liang; Lu, Na

    2017-12-01

    The general aviation system is an open and dissipative system with complex structures and behavioral features. This paper has established the system model and network model for general aviation. We have analyzed integral attributes and individual attributes by applying the complex network theory and concluded that the general aviation network has influential enterprise factors and node relations. We have checked whether the network has small world effect, scale-free property and network centrality property which a complex network should have by applying degree distribution of functions and proved that the general aviation network system is a complex network. Therefore, we propose to achieve the evolution process of the general aviation industrial chain to collaborative innovation cluster of advanced-form industries by strengthening network multiplication effect, stimulating innovation performance and spanning the structural hole path.

  10. Fermi surface studies of low-dimensional organic conductors based on BEDT-TTF

    International Nuclear Information System (INIS)

    Singleton, John; Caulfield, Jason; Hill, Stephen; Blundell, Stephen; Lubczynski, Wieslaw; House, Andrew; Hayes, William; Perenboom, Jos; Kurmoo, Mohammedally; Day, Peter

    1995-01-01

    This paper provides an introduction to charge-transfer salts of the ion bis(ethylenedithio)tetrathiafulvalene (ET) and their band-structure, and reviews some recent experiments on the salts involving high magnetic fields carried out by the Oxford group and coworkers. (orig.)

  11. Transformers: the changing phases of low-dimensional vanadium oxide bronzes.

    Science.gov (United States)

    Marley, Peter M; Horrocks, Gregory A; Pelcher, Kate E; Banerjee, Sarbajit

    2015-03-28

    In this feature article, we explore the electronic and structural phase transformations of ternary vanadium oxides with the composition MxV2O5 where M is an intercalated cation. The periodic arrays of intercalated cations ordered along quasi-1D tunnels or layered between 2D sheets of the V2O5 framework induce partial reduction of the framework vanadium atoms giving rise to charge ordering patterns that are specific to the metal M and stoichiometry x. This periodic charge ordering makes these materials remarkably versatile platforms for studying electron correlation and underpins the manifestation of phenomena such as colossal metal-insulator transitions, quantized charge corrals, and superconductivity. We describe current mechanistic understanding of these emergent phenomena with a particular emphasis on the benefits derived from scaling these materials to nanostructured dimensions wherein precise ordering of cations can be obtained and phase relationships can be derived that are entirely inaccessible in the bulk. In particular, structural transformations induced by intercalation are dramatically accelerated due to the shorter diffusion path lengths at nanometer-sized dimensions, which cause a dramatic reduction of kinetic barriers to phase transformations and facilitate interconversion between the different frameworks. We conclude by summarizing numerous technological applications that have become feasible due to recent advances in controlling the structural chemistry and both electronic and structural phase transitions in these versatile frameworks.

  12. Colony geometry and structural complexity of the endangered species Acropora cervicornis partly explains the structure of their associated fish assemblage.

    Science.gov (United States)

    Agudo-Adriani, Esteban A; Cappelletto, Jose; Cavada-Blanco, Francoise; Croquer, Aldo

    2016-01-01

    In the past decade, significant efforts have been made to describe fish-habitat associations. However, most studies have oversimplified actual connections between fish assemblages and their habitats by using univariate correlations. The purpose of this study was to identify the features of habitat forming corals that facilitate and influences assemblages of associated species such as fishes. For this we developed three-dimensional models of colonies of Acropora cervicornis to estimate geometry (length and height), structural complexity (i.e., volume, density of branches, etc.) and biological features of the colonies (i.e., live coral tissue, algae). We then correlated these colony characteristics with the associated fish assemblage using multivariate analyses. We found that geometry and complexity were better predictors of the structure of fish community, compared to other variables such as percentage of live coral tissue or algae. Combined, the geometry of each colony explained 40% of the variability of the fish assemblage structure associated with this coral species; 61% of the abundance and 69% of fish richness, respectively. Our study shows that three-dimensional reconstructions of discrete colonies of Acropora cervicornis provides a useful description of the colonial structural complexity and may explain a great deal of the variance in the structure of the associated coral reef fish community. This demonstration of the strongly trait-dependent ecosystem role of this threatened species has important implications for restoration and conservation efforts.

  13. Colony geometry and structural complexity of the endangered species Acropora cervicornis partly explains the structure of their associated fish assemblage

    Directory of Open Access Journals (Sweden)

    Esteban A. Agudo-Adriani

    2016-04-01

    Full Text Available In the past decade, significant efforts have been made to describe fish-habitat associations. However, most studies have oversimplified actual connections between fish assemblages and their habitats by using univariate correlations. The purpose of this study was to identify the features of habitat forming corals that facilitate and influences assemblages of associated species such as fishes. For this we developed three-dimensional models of colonies of Acropora cervicornis to estimate geometry (length and height, structural complexity (i.e., volume, density of branches, etc. and biological features of the colonies (i.e., live coral tissue, algae. We then correlated these colony characteristics with the associated fish assemblage using multivariate analyses. We found that geometry and complexity were better predictors of the structure of fish community, compared to other variables such as percentage of live coral tissue or algae. Combined, the geometry of each colony explained 40% of the variability of the fish assemblage structure associated with this coral species; 61% of the abundance and 69% of fish richness, respectively. Our study shows that three-dimensional reconstructions of discrete colonies of Acropora cervicornis provides a useful description of the colonial structural complexity and may explain a great deal of the variance in the structure of the associated coral reef fish community. This demonstration of the strongly trait-dependent ecosystem role of this threatened species has important implications for restoration and conservation efforts.

  14. Structural biology. Structures of the CRISPR-Cmr complex reveal mode of RNA target positioning

    NARCIS (Netherlands)

    Taylor, D.W.; Zhu, Y.; Staals, R.H.J.; Kornfeld, J.E.; Shinkai, A.; Oost, van der J.; Nogales, E.; Doudna, J.A.

    2015-01-01

    Adaptive immunity in bacteria involves RNA-guided surveillance complexes that use CRISPR (clustered regularly interspaced short palindromic repeats)-associated (Cas) proteins together with CRISPR RNAs (crRNAs) to target invasive nucleic acids for degradation. Whereas type I and type II CRISPR-Cas

  15. Mechanochemical Synthesis and Crystal Structure of the Lidocaine-Phloroglucinol Hydrate 1:1:1 Complex

    OpenAIRE

    Nancy Evelyn Magaña-Vergara; Porfirio de la Cruz-Cruz; Ana Lilia Peraza-Campos; Francisco Javier Martínez-Martínez; Juan Saulo González-González

    2018-01-01

    Molecular complexation is a strategy used to modify the physicochemical or biopharmaceutical properties of an active pharmaceutical ingredient. Solvent assisted grinding is a common method used to obtain solid complexes in the form of cocrystals. Lidocaine is a drug used as an anesthetic and for the treatment of chronic pain, which bears in its chemical structure an amide functional group able to form hydrogen bonds. Polyphenols are used as cocrystal coformers due to their ability to form O–H...

  16. Spatial structure of transition metal complexes in solution determined by EXAFS spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Erenburg, S.B. E-mail: simon@che.nsk.su; Bausk, N.V.; Zemskova, S.M.; Mazalov, L.N

    2000-06-21

    CdK EXAFS, ZnK and CuK EXAFS and XANES spectra were measured for solutions of cadmium, zinc and copper dialkyldithiocarbamates in organic solvents with varying donating abilities: tributylphosphine, methylene chloride, benzene, dibutylsulfide, pyridine, dimethylsulfoxide and for some model compounds. The parameters of the local surroundings of the Cd, Zn and Cu atoms for complex forms in solutions were determined using EXAFS spectroscopy. Spatial structure models of the complex forms in a metal chelate - nonaqueous solvent system are suggested.

  17. Spatial structure of transition metal complexes in solution determined by EXAFS spectroscopy

    International Nuclear Information System (INIS)

    Erenburg, S.B.; Bausk, N.V.; Zemskova, S.M.; Mazalov, L.N.

    2000-01-01

    CdK EXAFS, ZnK and CuK EXAFS and XANES spectra were measured for solutions of cadmium, zinc and copper dialkyldithiocarbamates in organic solvents with varying donating abilities: tributylphosphine, methylene chloride, benzene, dibutylsulfide, pyridine, dimethylsulfoxide and for some model compounds. The parameters of the local surroundings of the Cd, Zn and Cu atoms for complex forms in solutions were determined using EXAFS spectroscopy. Spatial structure models of the complex forms in a metal chelate - nonaqueous solvent system are suggested

  18. Numerical Modeling of Fluid-Structure Interaction with Rheologically Complex Fluids

    OpenAIRE

    Chen, Xingyuan

    2014-01-01

    In the present work the interaction between rheologically complex fluids and elastic solids is studied by means of numerical modeling. The investigated complex fluids are non-Newtonian viscoelastic fluids. The fluid-structure interaction (FSI) of this kind is frequently encountered in injection molding, food processing, pharmaceutical engineering and biomedicine. The investigation via experiments is costly, difficult or in some cases, even impossible. Therefore, research is increasingly aided...

  19. Coral reef structural complexity provides important coastal protection from waves under rising sea levels

    Science.gov (United States)

    Harris, Daniel L.; Rovere, Alessio; Casella, Elisa; Power, Hannah; Canavesio, Remy; Collin, Antoine; Pomeroy, Andrew; Webster, Jody M.; Parravicini, Valeriano

    2018-01-01

    Coral reefs are diverse ecosystems that support millions of people worldwide by providing coastal protection from waves. Climate change and human impacts are leading to degraded coral reefs and to rising sea levels, posing concerns for the protection of tropical coastal regions in the near future. We use a wave dissipation model calibrated with empirical wave data to calculate the future increase of back-reef wave height. We show that, in the near future, the structural complexity of coral reefs is more important than sea-level rise in determining the coastal protection provided by coral reefs from average waves. We also show that a significant increase in average wave heights could occur at present sea level if there is sustained degradation of benthic structural complexity. Our results highlight that maintaining the structural complexity of coral reefs is key to ensure coastal protection on tropical coastlines in the future. PMID:29503866

  20. DYNECHARM++: a toolkit to simulate coherent interactions of high-energy charged particles in complex structures

    Science.gov (United States)

    Bagli, Enrico; Guidi, Vincenzo

    2013-08-01

    A toolkit for the simulation of coherent interactions between high-energy charged particles and complex crystal structures, called DYNECHARM++ has been developed. The code has been written in C++ language taking advantage of this object-oriented programing method. The code is capable to evaluating the electrical characteristics of complex atomic structures and to simulate and track the particle trajectory within them. Calculation method of electrical characteristics based on their expansion in Fourier series has been adopted. Two different approaches to simulate the interaction have been adopted, relying on the full integration of particle trajectories under the continuum potential approximation and on the definition of cross-sections of coherent processes. Finally, the code has proved to reproduce experimental results and to simulate interaction of charged particles with complex structures.