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Sample records for sized clusters structural

  1. Structural stability of nano-sized clusters

    NARCIS (Netherlands)

    De Hosson, JTM; Palasantzas, G; Vystavel, T; Koch, S; Ovidko,; Pande, CS; Krishnamoorti, R; Lavernia, E; Skandan, G

    2004-01-01

    This contribution presents challenges to control the microstructure in nano-structured materials via a relatively new approach, i.e. using a so-called nanocluster source. An important aspect is that the cluster size distribution is monodisperse and that the kinetic energy of the clusters during

  2. The energetics and structure of nickel clusters: Size dependence

    International Nuclear Information System (INIS)

    Cleveland, C.L.; Landman, U.

    1991-01-01

    The energetics of nickel clusters over a broad size range are explored within the context of the many-body potentials obtained via the embedded atom method. Unconstrained local minimum energy configurations are found for single crystal clusters consisting of various truncations of the cube or octahedron, with and without (110) faces, as well as some monotwinnings of these. We also examine multitwinned structures such as icosahedra and various truncations of the decahedron, such as those of Ino and Marks. These clusters range in size from 142 to over 5000 atoms. As in most such previous studies, such as those on Lennard-Jones systems, we find that icosahedral clusters are favored for the smallest cluster sizes and that Marks' decahedra are favored for intermediate sizes (all our atomic systems larger than about 2300 atoms). Of course very large clusters will be single crystal face-centered-cubic (fcc) polyhedra: the onset of optimally stable single-crystal nickel clusters is estimated to occur at 17 000 atoms. We find, via comparisons to results obtained via atomistic calculations, that simple macroscopic expressions using accurate surface, strain, and twinning energies can usefully predict energy differences between different structures even for clusters of much smaller size than expected. These expressions can be used to assess the relative energetic merits of various structural motifs and their dependence on cluster size

  3. Modified genetic algorithms to model cluster structures in medium-size silicon clusters

    International Nuclear Information System (INIS)

    Bazterra, Victor E.; Ona, Ofelia; Caputo, Maria C.; Ferraro, Marta B.; Fuentealba, Patricio; Facelli, Julio C.

    2004-01-01

    This paper presents the results obtained using a genetic algorithm (GA) to search for stable structures of medium size silicon clusters. In this work the GA uses a semiempirical energy function to find the best cluster structures, which are further optimized using density-functional theory. For small clusters our results agree well with previously reported structures, but for larger ones different structures appear. This is the case of Si 36 where we report a different structure, with significant lower energy than those previously found using limited search approaches on common structural motifs. This demonstrates the need for global optimization schemes when searching for stable structures of medium-size silicon clusters

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

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

    DEFF Research Database (Denmark)

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

    2003-01-01

    The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post–Hartree-Fock many-body perturbation theory accounting for all electrons in the system....... We have investigated the appearance of the elements of the hcp structure and metallic evolution of the magnesium clusters, as well as the stability of linear chains and rings of magnesium atoms. The results obtained are compared with the available experimental data and the results of other...

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

    Science.gov (United States)

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

    2017-07-01

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

  7. Self-selection in size and structure in argon clusters formed on amorphous carbon

    Energy Technology Data Exchange (ETDEWEB)

    Krainyukova, Nina V.; Waal, Benjamin W. van de

    2004-07-01

    Argon clusters formed on an amorphous carbon substrate as deposited from the vapor phase were studied by means of transmission high energy electron diffraction using the liquid helium cryostat. Electron diffractograms were analysed on the basis of assumption that there exist a cluster size distribution in samples formed on substrate and multi-shell structures such as icosahedra, decahedra, fcc and hcp were probed for different sizes up to {approx}15 000 atoms. The experimental data were considered as a result of a superposition of diffracted intensities from clusters of different sizes and structures. The comparative analysis was based on the R-factor minimization that was found to be equal to 0.014 for the best fit between experiment and modelling. The total size and structure distribution function shows the presence of 'non-crystallographic' structures such as icosahedra and decahedra with five-fold symmetry that was found to prevail and a smaller amount of fcc and hcp structures. Possible growth mechanisms as well as observed general tendency to self-selection in sizes and structures are presumably governed by confined pore-like geometry in an amorphous carbon substrate.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-04-15

    /C analogy. It is believed that the electronic transmutation concept will be effective and valuable in aiding the design of new boride materials with predictable properties. The study of boron clusters with intermediate properties between those of individual atoms and bulk solids has given rise to a unique opportunity to broaden the frontier of boron chemistry. Understanding boron clusters has spurred experimentalists and theoreticians to find new boron-based nanomaterials, such as boron fullerenes, nanotubes, two-dimensional boron, and new compounds containing boron clusters as building blocks. Here, a brief and timely overview is presented addressing the recent progress made on boron clusters and the approaches used in the authors’ laboratories to determine the structure, stability, and chemical bonding of size-selected boron clusters by joint photoelectron spectroscopy and theoretical studies. Specifically, key findings on all-boron hydrocarbon analogues, metal-centered boron wheels, and electronic transmutation in boron clusters are summarized.

  9. [Electronic and structural properties of individual nanometer-size supported metallic clusters

    International Nuclear Information System (INIS)

    Reifenberger, R.

    1993-01-01

    This report summarizes the work performed under contract DOE-FCO2-84ER45162. During the past ten years, our study of electron emission from laser-illuminated field emission tips has taken on a broader scope by addressing problems of direct interest to those concerned with the unique physical and chemical properties of nanometer-size clusters. The work performed has demonstrated that much needed data can be obtained on individual nanometer-size clusters supported on a wide-variety of different substrates. The work was performed in collaboration with R.P. Andres in the School of Chemical Engineering at Purdue University. The Multiple Expansion Cluster Source developed by Andres and his students was essential for producing the nanometer-size clusters studied. The following report features a discussion of these results. This report provides a motivation for studying the properties of nanometer-size clusters and summarizes the results obtained

  10. [Electronic and structural properties of individual nanometer-size supported metallic clusters]. Final performance report

    Energy Technology Data Exchange (ETDEWEB)

    Reifenberger, R.

    1993-09-01

    This report summarizes the work performed under contract DOE-FCO2-84ER45162. During the past ten years, our study of electron emission from laser-illuminated field emission tips has taken on a broader scope by addressing problems of direct interest to those concerned with the unique physical and chemical properties of nanometer-size clusters. The work performed has demonstrated that much needed data can be obtained on individual nanometer-size clusters supported on a wide-variety of different substrates. The work was performed in collaboration with R.P. Andres in the School of Chemical Engineering at Purdue University. The Multiple Expansion Cluster Source developed by Andres and his students was essential for producing the nanometer-size clusters studied. The following report features a discussion of these results. This report provides a motivation for studying the properties of nanometer-size clusters and summarizes the results obtained.

  11. Size selected metal clusters

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. The Optical Absorption Spectra of Small Silver Clusters (5-11) ... Soft Landing and Fragmentation of Small Clusters Deposited in Noble-Gas Films. Harbich, W.; Fedrigo, S.; Buttet, J. Phys. Rev. B 1998, 58, 7428. CO combustion on supported gold clusters. Arenz M ...

  12. Size and Structure of Cytochrome-c bound to Gold nano-clusters ...

    Indian Academy of Sciences (India)

    CATHERINE GHOSH

    Addition of ethanol causes partial restoration of ellipticity and hence, structure of Cyt C. FCS data indicate that size (hydrodynamic ... of attention recently because of their photo-stability, ... led to selective killing of the breast cancer cells.14 The.

  13. Lowest-energy cage structures of medium-sized (ZnO){sub n} clusters with n = 15 − 24

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Lingli; Sai, Linwei [School of Mathematical Sciences, Dalian University of Technology, Dalian 116024, China and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024 (China); Zhao, Jijun, E-mail: zhaojj@dlut.edu.cn [College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China and Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024 (China); Qiu, Ruifeng [School of Mathematical Sciences, Dalian University of Technology, Dalian 116024 (China)

    2015-01-22

    Fullerene-like cage structures of medium-sized (ZnO){sub n} clusters with n = 15 − 24 were generated by spiral algorithm and optimized using density functional theory calculations. Most of these lowest-energy cage structures contain only four-membered and six-membered rings, whereas eight-membered rings were found in the lowest-energy cages of (ZnO){sub n} (n = 19, 20, 23, 24). Our best cage configurations either reproduce or prevail the previously reported ones. The size-dependent electronic properties were also discussed.

  14. Infrared spectroscopic studies on the cluster size dependence of charge carrier structure in nitrous oxide cluster anions

    International Nuclear Information System (INIS)

    Thompson, Michael C.; Weber, J. Mathias

    2016-01-01

    We report infrared photodissociation spectra of nitrous oxide cluster anions of the form (N 2 O) n O − (n = 1–12) and (N 2 O) n − (n = 7–15) in the region 800–1600 cm −1 . The charge carriers in these ions are NNO 2 − and O − for (N 2 O) n O − clusters with a solvation induced core ion switch, and N 2 O − for (N 2 O) n − clusters. The N–N and N–O stretching vibrations of N 2 O − (solvated by N 2 O) are reported for the first time, and they are found at (1595 ± 3) cm −1 and (894 ± 5) cm −1 , respectively. We interpret our infrared spectra by comparison with the existing photoelectron spectroscopy data and with computational data in the framework of density functional theory.

  15. Structure and bonding in clusters

    International Nuclear Information System (INIS)

    Kumar, V.

    1991-10-01

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

  16. Electronic structure of metal clusters

    International Nuclear Information System (INIS)

    Wertheim, G.K.

    1989-01-01

    Photoemission spectra of valence electrons in metal clusters, together with threshold ionization potential measurements, provide a coherent picture of the development of the electronic structure from the isolated atom to the large metallic cluster. An insulator-metal transition occurs at an intermediate cluster size, which serves to define the boundary between small and large clusters. Although the outer electrons may be delocalized over the entire cluster, a small cluster remains insulating until the density of states near the Fermi level exceeds 1/kT. In large clusters, with increasing cluster size, the band structure approaches that of the bulk metal. However, the bands remain significantly narrowed even in a 1000-atom cluster, giving an indication of the importance of long-range order. The core-electron binding-energy shifts of supported metal clusters depend on changes in the band structure in the initial state, as well as on various final-state effects, including changes in core hole screening and the coulomb energy of the final-state charge. For cluster supported on amorphous carbon, this macroscopic coulomb shift is often dominant, as evidenced by the parallel shifts of the core-electron binding energy and the Fermi edge. Auger data confirm that final-state effects dominate in cluster of Sn and some other metals. Surface atom core-level shifts provide a valuable guide to the contributions of initial-state changes in band structure to cluster core-electron binding energy shifts, especially for Au and Pt. The available data indicate that the shift observed in supported, metallic clusters arise largely from the charge left on the cluster by photoemission. As the metal-insulator transition is approached from above, metallic screening is suppressed and the shift is determined by the local environment. (orig.)

  17. A critical size for emergence of nonbulk electronic and geometric structures in dodecanethiolate-protected Au clusters.

    Science.gov (United States)

    Negishi, Yuichi; Nakazaki, Tafu; Malola, Sami; Takano, Shinjiro; Niihori, Yoshiki; Kurashige, Wataru; Yamazoe, Seiji; Tsukuda, Tatsuya; Häkkinen, Hannu

    2015-01-28

    We report on how the transition from the bulk structure to the cluster-specific structure occurs in n-dodecanethiolate-protected gold clusters, Au(n)(SC12)m. To elucidate this transition, we isolated a series of Au(n)(SC12)m in the n range from 38 to ∼520, containing five newly identified or newly isolated clusters, Au104(SC12)45, Au(∼226)(SC12)(∼76), Au(∼253)(SC12)(∼90), Au(∼356)(SC12)(∼112), and Au(∼520)(SC12)(∼130), using reverse-phase high-performance liquid chromatography. Low-temperature optical absorption spectroscopy, powder X-ray diffractometry, and density functional theory (DFT) calculations revealed that the Au cores of Au144(SC12)60 and smaller clusters have molecular-like electronic structures and non-fcc geometric structures, whereas the structures of the Au cores of larger clusters resemble those of the bulk gold. A new structure model is proposed for Au104(SC12)45 based on combined approach between experiments and DFT calculations.

  18. Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies

    International Nuclear Information System (INIS)

    Bankura, Arindam; Chandra, Amalendu

    2012-01-01

    Highlights: ► A theoretical study of hydroxide ion-water clusters is carried for varying cluster size and temperature. ► The structures of OH − (H 2 O) n are found out through quantum chemical calculations for n = 4, 8, 16 and 20. ► The finite temperature behavior of the clusters is studied through ab initio dynamical simulations. ► The spectral features of OH modes (deuterated) and their dependence on hydrogen bonding states of water are discussed. ► The mechanism and kinetics of proton transfer processes in these anionic clusters are also investigated. - Abstract: We have investigated the hydration structure and dynamics of OH − (H 2 O) n clusters (n = 4, 8, 16 and 20) by means of quantum chemical and ab initio molecular dynamics calculations. Quantum chemical calculations reveal that the solvation structure of the hydroxide ion transforms from three and four-coordinated surface states to five-coordinated interior state with increase in cluster size. Several other isomeric structures with energies not very different from the most stable isomer are also found. Ab initio simulations show that the most probable configurations at higher temperatures need not be the lowest energy isomeric structure. The rates of proton transfer in these clusters are found to be slower than that in bulk water. The vibrational spectral calculations reveal distinct features for free OH (deuterated) stretch modes of water in different hydrogen bonding states. Effects of temperature on the structural and dynamical properties are also investigated for the largest cluster considered here.

  19. Cluster dynamics at different cluster size and incident laser wavelengths

    International Nuclear Information System (INIS)

    Desai, Tara; Bernardinello, Andrea

    2002-01-01

    X-ray emission spectra from aluminum clusters of diameter -0.4 μm and gold clusters of dia. ∼1.25 μm are experimentally studied by irradiating the cluster foil targets with 1.06 μm laser, 10 ns (FWHM) at an intensity ∼10 12 W/cm 2 . Aluminum clusters show a different spectra compared to bulk material whereas gold cluster evolve towards bulk gold. Experimental data are analyzed on the basis of cluster dimension, laser wavelength and pulse duration. PIC simulations are performed to study the behavior of clusters at higher intensity I≥10 17 W/cm 2 for different size of the clusters irradiated at different laser wavelengths. Results indicate the dependence of cluster dynamics on cluster size and incident laser wavelength

  20. Exotic cluster structures on

    CERN Document Server

    Gekhtman, M; Vainshtein, A

    2017-01-01

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

  1. The nano-fractal structured tungsten oxides films with high thermal stability prepared by the deposition of size-selected W clusters

    Energy Technology Data Exchange (ETDEWEB)

    Park, Eun Ji; Kim, Young Dok [Sungkyunkwan University, Department of Chemistry, Suwon (Korea, Republic of); Dollinger, Andreas; Huether, Lukas; Blankenhorn, Moritz; Koehler, Kerstine; Gantefoer, Gerd [Konstanz University, Department of Physics, Constance (Germany); Seo, Hyun Ook [Sangmyung University, Department of Chemistry and Energy Engineering, Seoul (Korea, Republic of)

    2017-06-15

    Size-selected W{sub n}{sup -} clusters (n = 1650) were deposited on the highly ordered pyrolytic graphite surface at room temperature under high vacuum conditions by utilizing a magnetron sputtering source and a magnet sector field. Moreover, geometrical structure and surface chemical states of deposited clusters were analyzed by in situ scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy, respectively. The formation of 2-D islands (lateral size ∝150 nm) with multiple dendritic arms was observed by STM, and the structure of the individual W{sub 1650} clusters survived within the dendritic arms. To study the thermal stability of the nano-fractal structure under the atmospheric conditions, the sample was brought to the ambient air conditions and sequentially post-annealed at 200, 300, and 500 C in the air. The nano-fractal structure was maintained after the 1st post-annealing process at 200 C for 1 h in the air, and the subsequent 2nd post-annealing at 300 C (for 1 h, in the air) also did not induce any noticeable change in the topological structure of the sample. The topological changes were observed only after the further post-annealing at a higher temperature (at 500 C, 1 h) in the air. We show high potential use of these nano-structured films of tungsten oxides in ambient conditions. (orig.)

  2. Relative efficiency and sample size for cluster randomized trials with variable cluster sizes.

    Science.gov (United States)

    You, Zhiying; Williams, O Dale; Aban, Inmaculada; Kabagambe, Edmond Kato; Tiwari, Hemant K; Cutter, Gary

    2011-02-01

    The statistical power of cluster randomized trials depends on two sample size components, the number of clusters per group and the numbers of individuals within clusters (cluster size). Variable cluster sizes are common and this variation alone may have significant impact on study power. Previous approaches have taken this into account by either adjusting total sample size using a designated design effect or adjusting the number of clusters according to an assessment of the relative efficiency of unequal versus equal cluster sizes. This article defines a relative efficiency of unequal versus equal cluster sizes using noncentrality parameters, investigates properties of this measure, and proposes an approach for adjusting the required sample size accordingly. We focus on comparing two groups with normally distributed outcomes using t-test, and use the noncentrality parameter to define the relative efficiency of unequal versus equal cluster sizes and show that statistical power depends only on this parameter for a given number of clusters. We calculate the sample size required for an unequal cluster sizes trial to have the same power as one with equal cluster sizes. Relative efficiency based on the noncentrality parameter is straightforward to calculate and easy to interpret. It connects the required mean cluster size directly to the required sample size with equal cluster sizes. Consequently, our approach first determines the sample size requirements with equal cluster sizes for a pre-specified study power and then calculates the required mean cluster size while keeping the number of clusters unchanged. Our approach allows adjustment in mean cluster size alone or simultaneous adjustment in mean cluster size and number of clusters, and is a flexible alternative to and a useful complement to existing methods. Comparison indicated that we have defined a relative efficiency that is greater than the relative efficiency in the literature under some conditions. Our measure

  3. Ethical implications of excessive cluster sizes in cluster randomised trials.

    Science.gov (United States)

    Hemming, Karla; Taljaard, Monica; Forbes, Gordon; Eldridge, Sandra M; Weijer, Charles

    2018-02-20

    The cluster randomised trial (CRT) is commonly used in healthcare research. It is the gold-standard study design for evaluating healthcare policy interventions. A key characteristic of this design is that as more participants are included, in a fixed number of clusters, the increase in achievable power will level off. CRTs with cluster sizes that exceed the point of levelling-off will have excessive numbers of participants, even if they do not achieve nominal levels of power. Excessively large cluster sizes may have ethical implications due to exposing trial participants unnecessarily to the burdens of both participating in the trial and the potential risks of harm associated with the intervention. We explore these issues through the use of two case studies. Where data are routinely collected, available at minimum cost and the intervention poses low risk, the ethical implications of excessively large cluster sizes are likely to be low (case study 1). However, to maximise the social benefit of the study, identification of excessive cluster sizes can allow for prespecified and fully powered secondary analyses. In the second case study, while there is no burden through trial participation (because the outcome data are routinely collected and non-identifiable), the intervention might be considered to pose some indirect risk to patients and risks to the healthcare workers. In this case study it is therefore important that the inclusion of excessively large cluster sizes is justifiable on other grounds (perhaps to show sustainability). In any randomised controlled trial, including evaluations of health policy interventions, it is important to minimise the burdens and risks to participants. Funders, researchers and research ethics committees should be aware of the ethical issues of excessively large cluster sizes in cluster trials. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is

  4. CLUSTER DYNAMICS LARGELY SHAPES PROTOPLANETARY DISK SIZES

    Energy Technology Data Exchange (ETDEWEB)

    Vincke, Kirsten; Pfalzner, Susanne, E-mail: kvincke@mpifr-bonn.mpg.de [Max Planck Institute for Radio Astronomy, Auf dem Hügel 69, D-53121 Bonn (Germany)

    2016-09-01

    To what degree the cluster environment influences the sizes of protoplanetary disks surrounding young stars is still an open question. This is particularly true for the short-lived clusters typical for the solar neighborhood, in which the stellar density and therefore the influence of the cluster environment change considerably over the first 10 Myr. In previous studies, the effect of the gas on the cluster dynamics has often been neglected; this is remedied here. Using the code NBody6++, we study the stellar dynamics in different developmental phases—embedded, expulsion, and expansion—including the gas, and quantify the effect of fly-bys on the disk size. We concentrate on massive clusters (M {sub cl} ≥ 10{sup 3}–6 ∗ 10{sup 4} M {sub Sun}), which are representative for clusters like the Orion Nebula Cluster (ONC) or NGC 6611. We find that not only the stellar density but also the duration of the embedded phase matters. The densest clusters react fastest to the gas expulsion and drop quickly in density, here 98% of relevant encounters happen before gas expulsion. By contrast, disks in sparser clusters are initially less affected, but because these clusters expand more slowly, 13% of disks are truncated after gas expulsion. For ONC-like clusters, we find that disks larger than 500 au are usually affected by the environment, which corresponds to the observation that 200 au-sized disks are common. For NGC 6611-like clusters, disk sizes are cut-down on average to roughly 100 au. A testable hypothesis would be that the disks in the center of NGC 6611 should be on average ≈20 au and therefore considerably smaller than those in the ONC.

  5. RHAPSODY. I. STRUCTURAL PROPERTIES AND FORMATION HISTORY FROM A STATISTICAL SAMPLE OF RE-SIMULATED CLUSTER-SIZE HALOS

    International Nuclear Information System (INIS)

    Wu, Hao-Yi; Hahn, Oliver; Wechsler, Risa H.; Mao, Yao-Yuan; Behroozi, Peter S.

    2013-01-01

    We present the first results from the RHAPSODY cluster re-simulation project: a sample of 96 'zoom-in' simulations of dark matter halos of 10 14.8±0.05 h –1 M ☉ , selected from a 1 h –3 Gpc 3 volume. This simulation suite is the first to resolve this many halos with ∼5 × 10 6 particles per halo in the cluster mass regime, allowing us to statistically characterize the distribution of and correlation between halo properties at fixed mass. We focus on the properties of the main halos and how they are affected by formation history, which we track back to z = 12, over five decades in mass. We give particular attention to the impact of the formation history on the density profiles of the halos. We find that the deviations from the Navarro-Frenk-White (NFW) model and the Einasto model depend on formation time. Late-forming halos tend to have considerable deviations from both models, partly due to the presence of massive subhalos, while early-forming halos deviate less but still significantly from the NFW model and are better described by the Einasto model. We find that the halo shapes depend only moderately on formation time. Departure from spherical symmetry impacts the density profiles through the anisotropic distribution of massive subhalos. Further evidence of the impact of subhalos is provided by analyzing the phase-space structure. A detailed analysis of the properties of the subhalo population in RHAPSODY is presented in a companion paper.

  6. Finite-size modifications of the magnetic properties of clusters

    DEFF Research Database (Denmark)

    Hendriksen, Peter Vang; Linderoth, Søren; Lindgård, Per-Anker

    1993-01-01

    relative to the bulk, and the consequent neutron-scattering cross section exhibits discretely spaced wave-vector-broadened eigenstates. The implications of the finite size on thermodynamic properties, like the temperature dependence of the magnetization and the critical temperature, are also elucidated. We...... find the temperature dependence of the cluster magnetization to be well described by an effective power law, M(mean) is-proportional-to 1 - BT(alpha), with a size-dependent, but structure-independent, exponent larger than the bulk value. The critical temperature of the clusters is calculated from...... the spin-wave spectrum by a method based on the correlation theory and the spherical approximation generalized to the case of finite systems. A size-dependent reduction of the critical temperature by up to 50% for the smallest clusters is found. The trends found for the model clusters are extrapolated...

  7. Structure of small rare earth clusters

    International Nuclear Information System (INIS)

    Rayane, D.; Benamar, A.; Tribollet, B.; Broyer, M.; Melinon, P.

    1991-01-01

    Rare earth clusters are produced by the inert gas condensation technique. The observed size distribution shows large peaks at n=13, 19, 23, 26, 29, 32, 34, 37, 39, 45, .... The beginning of this sequence (up to 34) has been already observed in argon clusters and recently by our group in barium clusters; this sequence may be interpreted in terms of icosahedral structures corresponding to the addition of caps on a core icosahedron of 13 atoms. (orig.)

  8. Unraveling the atomic structure of ultrafine iron clusters

    KAUST Repository

    Wang, Hongtao; Li, Kun; Yao, Yingbang; Wang, Qingxiao; Cheng, Yingchun; Schwingenschlö gl, Udo; Zhang, Xixiang; Yang, Wei

    2012-01-01

    Unraveling the atomic structures of ultrafine iron clusters is critical to understanding their size-dependent catalytic effects and electronic properties. Here, we describe the stable close-packed structure of ultrafine Fe clusters for the first

  9. Alpha condensates and nonlocalized cluster structures

    International Nuclear Information System (INIS)

    Funaki, Yasuro

    2014-01-01

    We discuss a container structure for non-gaslike cluster states, in which single Tohsaki-Horiuchi-Schuck-ROpke (THSR) wave functions are shown to be almost 100% equivalent to the full solutions of the corresponding RGM/GCM equations, for the inversion doublet band states in 20 Ne, α-linear-chain states, and α + α + A cluster states in 9 Λ Be. The recognition of the fact that the THSR wave function describes well not only gaslike cluster states but also non-gaslike cluster states is a recent remarkable development of nuclear cluster physics. This fact tells us that the cluster structure is composed of cluster-mean-field motion under the constraint of inter-cluster Pauli repulsion, in which we call the cluster-mean-field potential the container. We demonstrate that the evolution of the cluster structure of a nucleus is governed by the size parameter of the cluster-mean-field potential (container), for 16 O nucleus

  10. Cluster size selectivity in the product distribution of ethene dehydrogenation on niobium clusters.

    Science.gov (United States)

    Parnis, J Mark; Escobar-Cabrera, Eric; Thompson, Matthew G K; Jacula, J Paul; Lafleur, Rick D; Guevara-García, Alfredo; Martínez, Ana; Rayner, David M

    2005-08-18

    Ethene reactions with niobium atoms and clusters containing up to 25 constituent atoms have been studied in a fast-flow metal cluster reactor. The clusters react with ethene at about the gas-kinetic collision rate, indicating a barrierless association process as the cluster removal step. Exceptions are Nb8 and Nb10, for which a significantly diminished rate is observed, reflecting some cluster size selectivity. Analysis of the experimental primary product masses indicates dehydrogenation of ethene for all clusters save Nb10, yielding either Nb(n)C2H2 or Nb(n)C2. Over the range Nb-Nb6, the extent of dehydrogenation increases with cluster size, then decreases for larger clusters. For many clusters, secondary and tertiary product masses are also observed, showing varying degrees of dehydrogenation corresponding to net addition of C2H4, C2H2, or C2. With Nb atoms and several small clusters, formal addition of at least six ethene molecules is observed, suggesting a polymerization process may be active. Kinetic analysis of the Nb atom and several Nb(n) cluster reactions with ethene shows that the process is consistent with sequential addition of ethene units at rates corresponding approximately to the gas-kinetic collision frequency for several consecutive reacting ethene molecules. Some variation in the rate of ethene pick up is found, which likely reflects small energy barriers or steric constraints associated with individual mechanistic steps. Density functional calculations of structures of Nb clusters up to Nb(6), and the reaction products Nb(n)C2H2 and Nb(n)C2 (n = 1...6) are presented. Investigation of the thermochemistry for the dehydrogenation of ethene to form molecular hydrogen, for the Nb atom and clusters up to Nb6, demonstrates that the exergonicity of the formation of Nb(n)C2 species increases with cluster size over this range, which supports the proposal that the extent of dehydrogenation is determined primarily by thermodynamic constraints. Analysis of

  11. Cluster analysis of track structure

    International Nuclear Information System (INIS)

    Michalik, V.

    1991-01-01

    One of the possibilities of classifying track structures is application of conventional partition techniques of analysis of multidimensional data to the track structure. Using these cluster algorithms this paper attempts to find characteristics of radiation reflecting the spatial distribution of ionizations in the primary particle track. An absolute frequency distribution of clusters of ionizations giving the mean number of clusters produced by radiation per unit of deposited energy can serve as this characteristic. General computation techniques used as well as methods of calculations of distributions of clusters for different radiations are discussed. 8 refs.; 5 figs

  12. Re-estimating sample size in cluster randomized trials with active recruitment within clusters

    NARCIS (Netherlands)

    van Schie, Sander; Moerbeek, Mirjam

    2014-01-01

    Often only a limited number of clusters can be obtained in cluster randomised trials, although many potential participants can be recruited within each cluster. Thus, active recruitment is feasible within the clusters. To obtain an efficient sample size in a cluster randomised trial, the cluster

  13. Clustering methods for the optimization of atomic cluster structure

    Science.gov (United States)

    Bagattini, Francesco; Schoen, Fabio; Tigli, Luca

    2018-04-01

    In this paper, we propose a revised global optimization method and apply it to large scale cluster conformation problems. In the 1990s, the so-called clustering methods were considered among the most efficient general purpose global optimization techniques; however, their usage has quickly declined in recent years, mainly due to the inherent difficulties of clustering approaches in large dimensional spaces. Inspired from the machine learning literature, we redesigned clustering methods in order to deal with molecular structures in a reduced feature space. Our aim is to show that by suitably choosing a good set of geometrical features coupled with a very efficient descent method, an effective optimization tool is obtained which is capable of finding, with a very high success rate, all known putative optima for medium size clusters without any prior information, both for Lennard-Jones and Morse potentials. The main result is that, beyond being a reliable approach, the proposed method, based on the idea of starting a computationally expensive deep local search only when it seems worth doing so, is capable of saving a huge amount of searches with respect to an analogous algorithm which does not employ a clustering phase. In this paper, we are not claiming the superiority of the proposed method compared to specific, refined, state-of-the-art procedures, but rather indicating a quite straightforward way to save local searches by means of a clustering scheme working in a reduced variable space, which might prove useful when included in many modern methods.

  14. Hierarchical modeling of cluster size in wildlife surveys

    Science.gov (United States)

    Royle, J. Andrew

    2008-01-01

    Clusters or groups of individuals are the fundamental unit of observation in many wildlife sampling problems, including aerial surveys of waterfowl, marine mammals, and ungulates. Explicit accounting of cluster size in models for estimating abundance is necessary because detection of individuals within clusters is not independent and detectability of clusters is likely to increase with cluster size. This induces a cluster size bias in which the average cluster size in the sample is larger than in the population at large. Thus, failure to account for the relationship between delectability and cluster size will tend to yield a positive bias in estimates of abundance or density. I describe a hierarchical modeling framework for accounting for cluster-size bias in animal sampling. The hierarchical model consists of models for the observation process conditional on the cluster size distribution and the cluster size distribution conditional on the total number of clusters. Optionally, a spatial model can be specified that describes variation in the total number of clusters per sample unit. Parameter estimation, model selection, and criticism may be carried out using conventional likelihood-based methods. An extension of the model is described for the situation where measurable covariates at the level of the sample unit are available. Several candidate models within the proposed class are evaluated for aerial survey data on mallard ducks (Anas platyrhynchos).

  15. Study of Cluster-size Effect on Damage Formation

    International Nuclear Information System (INIS)

    Aoki, Takaaki; Seki, Toshio; Nakai, Atsuko; Matsuo, Jiro; Takaoka, Gikan

    2003-01-01

    Computer simulation and experiments were performed in order to understand the effect of cluster size on damage formation. Results of molecular dynamics simulations of cluster impact on solid targets derived the model function, which explains the relationship among cluster size, incident energy and number of displacements. On the other hand, time of flight mass measurement system was installed a cluster irradiation system, so that cluster ion beam which cluster size distribution is well known can be irradiated on the target. The damage properties under various cluster irradiation conditions were examined using RBS. The results from computer simulations and experiments showed good agreements with each other, which suggests that irradiation damage by cluster ion beam can be controlled by selecting cluster size distribution and incident energy

  16. Determination of atomic cluster structure with cluster fusion algorithm

    DEFF Research Database (Denmark)

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

    2005-01-01

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

  17. Cluster structure in Cf nuclei

    International Nuclear Information System (INIS)

    Singh, Shailesh K.; Biswal, S.K.; Bhuyan, M.; Patra, S.K.; Gupta, R.K.

    2014-01-01

    Due to the availability of advance experimental facilities, it is possible to probe the nuclei upto their nucleon level very precisely and analyzed the internal structure which will help us to resolve some mysterious problem of the decay of nuclei. Recently, the relativistic nuclear collision, confirmed the α cluster type structure in the 12 C which is the mile stone for the cluster structure in nuclei. The clustering phenomena in light and intermediate elements in nuclear chart is very interesting. There is a lot of work done by our group in the clustering behaviour of the nuclei. In this paper, the various prospectus of clustering in the isotopes of Cf nucleus including fission state is discussed. Here, 242 Cf isotope for the analysis, which is experimentally known is taken. The relativistic mean field model with well established NL3 parameter set is taken. For getting the exact ground state configuration of the isotopes, the calculation for minimizing the potential energy surface is performed by constraint method. The clustering structure of other Cf isotopes is discussed

  18. Unequal cluster sizes in stepped-wedge cluster randomised trials: a systematic review.

    Science.gov (United States)

    Kristunas, Caroline; Morris, Tom; Gray, Laura

    2017-11-15

    To investigate the extent to which cluster sizes vary in stepped-wedge cluster randomised trials (SW-CRT) and whether any variability is accounted for during the sample size calculation and analysis of these trials. Any, not limited to healthcare settings. Any taking part in an SW-CRT published up to March 2016. The primary outcome is the variability in cluster sizes, measured by the coefficient of variation (CV) in cluster size. Secondary outcomes include the difference between the cluster sizes assumed during the sample size calculation and those observed during the trial, any reported variability in cluster sizes and whether the methods of sample size calculation and methods of analysis accounted for any variability in cluster sizes. Of the 101 included SW-CRTs, 48% mentioned that the included clusters were known to vary in size, yet only 13% of these accounted for this during the calculation of the sample size. However, 69% of the trials did use a method of analysis appropriate for when clusters vary in size. Full trial reports were available for 53 trials. The CV was calculated for 23 of these: the median CV was 0.41 (IQR: 0.22-0.52). Actual cluster sizes could be compared with those assumed during the sample size calculation for 14 (26%) of the trial reports; the cluster sizes were between 29% and 480% of that which had been assumed. Cluster sizes often vary in SW-CRTs. Reporting of SW-CRTs also remains suboptimal. The effect of unequal cluster sizes on the statistical power of SW-CRTs needs further exploration and methods appropriate to studies with unequal cluster sizes need to be employed. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2017. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

  19. The atomic structure of transition metal clusters

    International Nuclear Information System (INIS)

    Riley, S.J.

    1995-01-01

    Chemical reactions are used to probe the atomic (geometrical) structure of isolated clusters of transition metal atoms. The number of adsorbate molecules that saturate a cluster, and/or the binding energy of molecules to cluster surfaces, are determined as a function of cluster size. Systematics in these properties often make it possible to propose geometrical structures consistent with the experimental observations. We will describe how studies of the reactions of cobalt and nickel clusters with ammonia, water, and nitrogen provide important and otherwise unavailable structural information. Specifically, small (less than 20 atoms) clusters of cobalt and nickel atoms adopt entirely different structures, the former having packing characteristic of the bulk and the latter having pentagonal symmetry. These observations provide important input for model potentials that attempt to describe the local properties of transition metals. In particular, they point out the importance of a proper treatment of d-orbital binding in these systems, since cobalt and nickel differ so little in their d-orbital occupancy

  20. Structures, stabilities, and electronic properties of small-sized Zr{sub 2}Si{sub n} (n=1-11) clusters. A density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Jing-He; Liu, Chang-Xin [Henan Institute of Education, Zhengzhou (China). Dept. of Physics; Wang, Ping; Zhang, Shuai; Lu, Cheng [Nanyang Normal Univ (China). Dept. of Physics; Yang, Gui [Anyang Normal Univ. (China). Dept. of Physics and Electrical Engineering

    2015-07-01

    Ab initio methods based on density functional theory at B3LYP level have been applied in investigating the equilibrium geometries, growth patterns, relative stabilities, and electronic properties of Zr{sub 2}-doped Si{sub n} clusters. The optimisation results shown that the lowest-energy configurations for Zr{sub 2}Si{sub n} clusters do not keep the corresponding silicon framework unchanged, which reflects that the doped Zr atoms dramatically affect the most stable structures of the Si{sub n} clusters. By analysing the relative stabilities, it is found that the doping of zirconium atoms reduces the chemical stabilities of silicon host. The Zr{sub 2}Si{sub 4} and Zr{sub 2}Si{sub 7} clusters are the magic numbers. The natural population and natural electronic configuration analyses indicated that the Zr atoms possess positive charge for n=1-6 and negative charge for n=7-11. In addition, the chemical hardness, chemical potential, infrared, and Raman spectra are also discussed.

  1. Geometric structure of percolation clusters.

    Science.gov (United States)

    Xu, Xiao; Wang, Junfeng; Zhou, Zongzheng; Garoni, Timothy M; Deng, Youjin

    2014-01-01

    We investigate the geometric properties of percolation clusters by studying square-lattice bond percolation on the torus. We show that the density of bridges and nonbridges both tend to 1/4 for large system sizes. Using Monte Carlo simulations, we study the probability that a given edge is not a bridge but has both its loop arcs in the same loop and find that it is governed by the two-arm exponent. We then classify bridges into two types: branches and junctions. A bridge is a branch iff at least one of the two clusters produced by its deletion is a tree. Starting from a percolation configuration and deleting the branches results in a leaf-free configuration, whereas, deleting all bridges produces a bridge-free configuration. Although branches account for ≈43% of all occupied bonds, we find that the fractal dimensions of the cluster size and hull length of leaf-free configurations are consistent with those for standard percolation configurations. By contrast, we find that the fractal dimensions of the cluster size and hull length of bridge-free configurations are given by the backbone and external perimeter dimensions, respectively. We estimate the backbone fractal dimension to be 1.643 36(10).

  2. Uniform deposition of size-selected clusters using Lissajous scanning

    International Nuclear Information System (INIS)

    Beniya, Atsushi; Watanabe, Yoshihide; Hirata, Hirohito

    2016-01-01

    Size-selected clusters can be deposited on the surface using size-selected cluster ion beams. However, because of the cross-sectional intensity distribution of the ion beam, it is difficult to define the coverage of the deposited clusters. The aggregation probability of the cluster depends on coverage, whereas cluster size on the surface depends on the position, despite the size-selected clusters are deposited. It is crucial, therefore, to deposit clusters uniformly on the surface. In this study, size-selected clusters were deposited uniformly on surfaces by scanning the cluster ions in the form of Lissajous pattern. Two sets of deflector electrodes set in orthogonal directions were placed in front of the sample surface. Triangular waves were applied to the electrodes with an irrational frequency ratio to ensure that the ion trajectory filled the sample surface. The advantages of this method are simplicity and low cost of setup compared with raster scanning method. The authors further investigated CO adsorption on size-selected Pt n (n = 7, 15, 20) clusters uniformly deposited on the Al 2 O 3 /NiAl(110) surface and demonstrated the importance of uniform deposition.

  3. Uniform deposition of size-selected clusters using Lissajous scanning

    Energy Technology Data Exchange (ETDEWEB)

    Beniya, Atsushi; Watanabe, Yoshihide, E-mail: e0827@mosk.tytlabs.co.jp [Toyota Central R& D Labs., Inc., 41-1 Yokomichi, Nagakute, Aichi 480-1192 (Japan); Hirata, Hirohito [Toyota Motor Corporation, 1200 Mishuku, Susono, Shizuoka 410-1193 (Japan)

    2016-05-15

    Size-selected clusters can be deposited on the surface using size-selected cluster ion beams. However, because of the cross-sectional intensity distribution of the ion beam, it is difficult to define the coverage of the deposited clusters. The aggregation probability of the cluster depends on coverage, whereas cluster size on the surface depends on the position, despite the size-selected clusters are deposited. It is crucial, therefore, to deposit clusters uniformly on the surface. In this study, size-selected clusters were deposited uniformly on surfaces by scanning the cluster ions in the form of Lissajous pattern. Two sets of deflector electrodes set in orthogonal directions were placed in front of the sample surface. Triangular waves were applied to the electrodes with an irrational frequency ratio to ensure that the ion trajectory filled the sample surface. The advantages of this method are simplicity and low cost of setup compared with raster scanning method. The authors further investigated CO adsorption on size-selected Pt{sub n} (n = 7, 15, 20) clusters uniformly deposited on the Al{sub 2}O{sub 3}/NiAl(110) surface and demonstrated the importance of uniform deposition.

  4. Size dependent magnetism of mass selected deposited transition metal clusters

    International Nuclear Information System (INIS)

    Lau, T.

    2002-05-01

    The size dependent magnetic properties of small iron clusters deposited on ultrathin Ni/Cu(100) films have been studied with circularly polarised synchrotron radiation. For X-ray magnetic circular dichroism studies, the magnetic moments of size selected clusters were aligned perpendicular to the sample surface. Exchange coupling of the clusters to the ultrathin Ni/Cu(100) film determines the orientation of their magnetic moments. All clusters are coupled ferromagnetically to the underlayer. With the use of sum rules, orbital and spin magnetic moments as well as their ratios have been extracted from X-ray magnetic circular dichroism spectra. The ratio of orbital to spin magnetic moments varies considerably as a function of cluster size, reflecting the dependence of magnetic properties on cluster size and geometry. These variations can be explained in terms of a strongly size dependent orbital moment. Both orbital and spin magnetic moments are significantly enhanced in small clusters as compared to bulk iron, although this effect is more pronounced for the spin moment. Magnetic properties of deposited clusters are governed by the interplay of cluster specific properties on the one hand and cluster-substrate interactions on the other hand. Size dependent variations of magnetic moments are modified upon contact with the substrate. (orig.)

  5. Cluster structure of light nuclei

    Science.gov (United States)

    Iachello, Francesco

    2018-02-01

    Matter and charge densities of kα structures with k=2 (8Be), k=3 (12C) and k=4 (16O) calculated within the framework of the algebraic cluster model (ACM) are briefly reviewed and explicitly displayed. Their parameters are determined from a comparison with electron scattering data.

  6. Clustering of low-valence particles: structure and kinetics.

    Science.gov (United States)

    Markova, Olga; Alberts, Jonathan; Munro, Edwin; Lenne, Pierre-François

    2014-08-01

    We compute the structure and kinetics of two systems of low-valence particles with three or six freely oriented bonds in two dimensions. The structure of clusters formed by trivalent particles is complex with loops and holes, while hexavalent particles self-organize into regular and compact structures. We identify the elementary structures which compose the clusters of trivalent particles. At initial stages of clustering, the clusters of trivalent particles grow with a power-law time dependence. Yet at longer times fusion and fission of clusters equilibrates and clusters form a heterogeneous phase with polydispersed sizes. These results emphasize the role of valence in the kinetics and stability of finite-size clusters.

  7. Geometric and electronic structures of small GaN clusters

    Energy Technology Data Exchange (ETDEWEB)

    Song Bin; Cao Peilin

    2004-08-02

    The geometric and electronic structures of Ga{sub x}N{sub y} (x+y{<=}8) clusters have been calculated using a full-potential linear-muffin-tin-orbital method, combined with molecular dynamics and simulated annealing techniques. It is found that the structures, binding energies and HOMO-LUMO gaps of these clusters strongly depend on their size and composition. The lowest energy structures of these clusters are obtained, and the trends in the geometries are discussed. The binding energy of the cluster increases as the size of cluster increases. N-rich cluster has larger binding energy than Ga-rich ones. The HOMO-LUMO gaps of these clusters are evaluated.

  8. Relative efficiency of unequal versus equal cluster sizes in cluster randomized trials using generalized estimating equation models.

    Science.gov (United States)

    Liu, Jingxia; Colditz, Graham A

    2018-05-01

    There is growing interest in conducting cluster randomized trials (CRTs). For simplicity in sample size calculation, the cluster sizes are assumed to be identical across all clusters. However, equal cluster sizes are not guaranteed in practice. Therefore, the relative efficiency (RE) of unequal versus equal cluster sizes has been investigated when testing the treatment effect. One of the most important approaches to analyze a set of correlated data is the generalized estimating equation (GEE) proposed by Liang and Zeger, in which the "working correlation structure" is introduced and the association pattern depends on a vector of association parameters denoted by ρ. In this paper, we utilize GEE models to test the treatment effect in a two-group comparison for continuous, binary, or count data in CRTs. The variances of the estimator of the treatment effect are derived for the different types of outcome. RE is defined as the ratio of variance of the estimator of the treatment effect for equal to unequal cluster sizes. We discuss a commonly used structure in CRTs-exchangeable, and derive the simpler formula of RE with continuous, binary, and count outcomes. Finally, REs are investigated for several scenarios of cluster size distributions through simulation studies. We propose an adjusted sample size due to efficiency loss. Additionally, we also propose an optimal sample size estimation based on the GEE models under a fixed budget for known and unknown association parameter (ρ) in the working correlation structure within the cluster. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Size estimates of nobel gas clusters by Rayleigh scattering experiments

    Institute of Scientific and Technical Information of China (English)

    Pinpin Zhu (朱频频); Guoquan Ni (倪国权); Zhizhan Xu (徐至展)

    2003-01-01

    Noble gases (argon, krypton, and xenon) are puffed into vacuum through a nozzle to produce clusters for studying laser-cluster interactions. Good estimates of the average size of the argon, krypton and xenon clusters are made by carrying out a series of Rayleigh scattering experiments. In the experiments, we have found that the scattered signal intensity varied greatly with the opening area of the pulsed valve. A new method is put forward to choose the appropriate scattered signal and measure the size of Kr cluster.

  10. Cluster size matters: Size-driven performance of subnanometer clusters in catalysis, electrocatalysis and Li-air batteries

    Science.gov (United States)

    Vajda, Stefan

    2015-03-01

    This paper discusses the strongly size-dependent performance of subnanometer cluster based catalysts in 1) heterogeneous catalysis, 2) electrocatalysis and 3) Li-air batteries. The experimental studies are based on I. fabrication of ultrasmall clusters with atomic precision control of particle size and their deposition on oxide and carbon based supports; II. test of performance, III. in situand ex situ X-ray characterization of cluster size, shape and oxidation state; and IV.electron microscopies. Heterogeneous catalysis. The pronounced effect of cluster size and support on the performance of the catalyst (catalyst activity and the yield of Cn products) will be illustrated on the example of nickel and cobalt clusters in Fischer-Tropsch reaction. Electrocatalysis. The study of the oxygen evolution reaction (OER) on size-selected palladium clusters supported on ultrananocrystalline diamond show pronounced size effects. While Pd4 clusters show no reaction, Pd6 and Pd17 clusters are among the most active catalysts known (in in terms of turnover rate per Pd atom). The system (soft-landed Pd4, Pd6, or Pd17 clusters on an UNCD Si coated electrode) shows stable electrochemical potentials over several cycles, and the characterization of the electrodes show no evidence for evolution or dissolution of either the support Theoretical calculations suggest that this striking difference may be a demonstration that bridging Pd-Pd sites, which are only present in three-dimensional clusters, are active for the oxygen evolution reaction in Pd6O6. Li-air batteries. The studies show that sub-nm silver clusters have dramatic size-dependent effect on the lowering of the overpotential, charge capacity, morphology of the discharge products, as well as on the morphology of the nm size building blocks of the discharge products. The results suggest that by precise control of the active surface sites on the cathode, the performance of Li-air cells can be significantly improved

  11. Mesophase Formation Stabilizes High-purity Magic-sized Clusters

    KAUST Repository

    Nevers, Douglas R.; Williamson, Curtis B.; Savitzky, Benjamin H; Hadar, Ido; Banin, Uri; Kourkoutis, Lena F.; Hanrath, Tobias; Robinson, Richard D.

    2018-01-01

    Magic-sized clusters (MSCs) are renowned for their identical size and closed-shell stability that inhibit conventional nanoparticle (NP) growth processes. Though MSCs have been of increasing interest, understanding the reaction pathways toward their nucleation and stabilization is an outstanding issue. In this work, we demonstrate that high concentration synthesis (1000 mM) promotes a well-defined reaction pathway to form high-purity MSCs (>99.9%). The MSCs are resistant to typical growth and dissolution processes. Based on insights from in-situ X-ray scattering analysis, we attribute this stability to the accompanying production of a large, hexagonal organic-inorganic mesophase (>100 nm grain size) that arrests growth of the MSCs and prevents NP growth. At intermediate concentrations (500 mM), the MSC mesophase forms, but is unstable, resulting in NP growth at the expense of the assemblies. These results provide an alternate explanation for the high stability of MSCs. Whereas the conventional mantra has been that the stability of MSCs derives from the precise arrangement of the inorganic structures (i.e., closed-shell atomic packing), we demonstrate that anisotropic clusters can also be stabilized by self-forming fibrous mesophase assemblies. At lower concentration (<200 mM or >16 acid-to-metal), MSCs are further destabilized and NPs formation dominates that of MSCs. Overall, the high concentration approach intensifies and showcases inherent concentration-dependent surfactant phase behavior that is not accessible in conventional (i.e., dilute) conditions. This work provides not only a robust method to synthesize, stabilize, and study identical MSC products, but also uncovers an underappreciated stabilizing interaction between surfactants and clusters.

  12. Mesophase Formation Stabilizes High-purity Magic-sized Clusters

    KAUST Repository

    Nevers, Douglas R.

    2018-01-27

    Magic-sized clusters (MSCs) are renowned for their identical size and closed-shell stability that inhibit conventional nanoparticle (NP) growth processes. Though MSCs have been of increasing interest, understanding the reaction pathways toward their nucleation and stabilization is an outstanding issue. In this work, we demonstrate that high concentration synthesis (1000 mM) promotes a well-defined reaction pathway to form high-purity MSCs (>99.9%). The MSCs are resistant to typical growth and dissolution processes. Based on insights from in-situ X-ray scattering analysis, we attribute this stability to the accompanying production of a large, hexagonal organic-inorganic mesophase (>100 nm grain size) that arrests growth of the MSCs and prevents NP growth. At intermediate concentrations (500 mM), the MSC mesophase forms, but is unstable, resulting in NP growth at the expense of the assemblies. These results provide an alternate explanation for the high stability of MSCs. Whereas the conventional mantra has been that the stability of MSCs derives from the precise arrangement of the inorganic structures (i.e., closed-shell atomic packing), we demonstrate that anisotropic clusters can also be stabilized by self-forming fibrous mesophase assemblies. At lower concentration (<200 mM or >16 acid-to-metal), MSCs are further destabilized and NPs formation dominates that of MSCs. Overall, the high concentration approach intensifies and showcases inherent concentration-dependent surfactant phase behavior that is not accessible in conventional (i.e., dilute) conditions. This work provides not only a robust method to synthesize, stabilize, and study identical MSC products, but also uncovers an underappreciated stabilizing interaction between surfactants and clusters.

  13. Structural properties of small rhodium clusters

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-04-24

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

  14. Control of cluster ion sizes for efficient injection heating

    International Nuclear Information System (INIS)

    Enjoji, Hiroshi; Be, S.H.; Yano, Katsuki; Okamoto, Kosuke

    1976-01-01

    For heating of plasmas by injection of hydrogen cluster ions, the specific size (N/Z) approximately 10 2 molecules/charge is believed to be most desirable. A fundamental research to develop a practical method for tailoring large cluster ions into small suitable sizes has been carried out by using nitrogen cluster ions of the initial mean specific size (N/Z) 0 approximately 10 5 . The beam of neutral large clusters of total intensity 20 mAsub(eq) was led to an ionizer and then the large cluster ions are accelerated to 8.9 keV before entering the divider which disintegrates them into small fragments by multiple ionization. The mean specific size of disintegrated cluster ions (N/Z)' becomes smaller with increase in ionizing electron current of the divider. (N/Z)' becomes 10 3 approximately 10 4 at an electron current of 140 mA and an accelerating voltage of 680 V of the divider with its efficiency of 20 approximately 60%. Thus, the original large cluster ions are divided into small fragments of which the mean specific size is 1/20 approximately 1/100 of the initial value without much decrease in total intensity of the cluster ion beam

  15. Determination of cluster size of Pratylenchus Penetrans ...

    African Journals Online (AJOL)

    A nursery field 21 m x 80 m was sampled sequentially for Pratylenchus penetrans by decreasing the plot sizes systematically. Plots sizes of 3.6 m x 8 m, 3.6 m x 3.6 m and 0.6 m x 0.6 m were sampled. Nematode counts were computed to obtain the respective sample mean and variance. The sample mean and variance ...

  16. Perspective: Size selected clusters for catalysis and electrochemistry

    Science.gov (United States)

    Halder, Avik; Curtiss, Larry A.; Fortunelli, Alessandro; Vajda, Stefan

    2018-03-01

    Size-selected clusters containing a handful of atoms may possess noble catalytic properties different from nano-sized or bulk catalysts. Size- and composition-selected clusters can also serve as models of the catalytic active site, where an addition or removal of a single atom can have a dramatic effect on their activity and selectivity. In this perspective, we provide an overview of studies performed under both ultra-high vacuum and realistic reaction conditions aimed at the interrogation, characterization, and understanding of the performance of supported size-selected clusters in heterogeneous and electrochemical reactions, which address the effects of cluster size, cluster composition, cluster-support interactions, and reaction conditions, the key parameters for the understanding and control of catalyst functionality. Computational modeling based on density functional theory sampling of local minima and energy barriers or ab initio molecular dynamics simulations is an integral part of this research by providing fundamental understanding of the catalytic processes at the atomic level, as well as by predicting new materials compositions which can be validated in experiments. Finally, we discuss approaches which aim at the scale up of the production of well-defined clusters for use in real world applications.

  17. Fine structure of cluster decays

    International Nuclear Information System (INIS)

    Dumitrescu, O.

    1993-07-01

    Within the one level R-matrix approach the hindrance factors of the radioactive decays in which are emitted α and 14 C - nuclei are calculated. The generalization to radioactive decays in which are emitted heavier clusters such as e.g. 20 O, 24 Ne, 25 Ne, 28 Mg. 30 Mg, 32 Si and 34 Si is straightforward. The interior wave functions are supposed to be given by the shell model with effective residual interactions (e.g. the large scale shell model code-OXBASH - in the Michigan State University version for nearly spherical nuclei or by the enlarged superfluid model - ESM - recently proposed for deformed nuclei). The exterior wave functions are calculated from a cluster - nucleus double - folding model potential obtained with the M3Y interaction. As examples of the cluster decay fine structure we analyzed the particular cases of α - decay of 241 Am and 14 C -decay of 233 Ra. Good agreement with the experimental data is obtained. (author). 78 refs, 2 figs, 6 tabs

  18. Equilibrium structure and atomic vibrations of Nin clusters

    Science.gov (United States)

    Borisova, Svetlana D.; Rusina, Galina G.

    2017-12-01

    The equilibrium bond lengths and binding energy, second differences in energy and vibrational frequencies of free clusters Nin (2 ≤ n ≤ 20) were calculated with the use of the interaction potential obtained in the tight-binding approximation (TBA). The results show that the minimum vibration frequency plays a significant role in the evaluation of the dynamic stability of the clusters. A nonmonotonic dependence of the minimum vibration frequency of clusters on their size and the extreme values for the number of atoms in a cluster n = 4, 6, 13, and 19 are demonstrated. This result agrees with the theoretical and experimental data on stable structures of small metallic clusters.

  19. Clustering for high-dimension, low-sample size data using distance vectors

    OpenAIRE

    Terada, Yoshikazu

    2013-01-01

    In high-dimension, low-sample size (HDLSS) data, it is not always true that closeness of two objects reflects a hidden cluster structure. We point out the important fact that it is not the closeness, but the "values" of distance that contain information of the cluster structure in high-dimensional space. Based on this fact, we propose an efficient and simple clustering approach, called distance vector clustering, for HDLSS data. Under the assumptions given in the work of Hall et al. (2005), w...

  20. Structure and clusters of light unstable nuclei

    International Nuclear Information System (INIS)

    En'yo, Yoshiko

    2010-01-01

    As it is known, cluster structures are often observed in light nuclei. In the recent evolution of unstable nuclear research (on nuclei having unbalanced number of neutron and proton) further new types of clusters are coming to be revealed. In this report, structures of light unstable nuclei and some of the theoretical models to describe them are reviewed. The following topics are picked up. 1. Cluster structure and theoretical models, 2. Cluster structure of unstable nuclei (low excited state). 3. Cluster structure of neutron excess beryllium isotopes. 4. Cluster gas like state in C isotope. 5. Dineutron structure of He isotopes. Numbers of strange nuclear structures of light nuclei are illustrated. Antisymmetrized molecular dynamics (AMD) is the recently developed theoretical framework which has been successfully used in heavy ion reactions and nuclear structure studies. Successful application of AMD to the isotopes of Be, B and C are illustrated. (S. Funahashi)

  1. Cluster structures in light nuclei

    International Nuclear Information System (INIS)

    Horiuchi, H.

    2000-01-01

    Complete text of publication follows. Clustering in neutron-rich nuclei is discussed. To understand the novel features (1,2,3) of the clustering in neutron-rich nuclei, the basic features of the clustering in stable nuclei (4) are briefly reviewed. In neutron-rich nuclei, the requirement of the stability of clusters is questioned and the threshold rule is no more obeyed. Examples of clustering in Be and B isotopes (4,5) are discussed in some detail. Possible existence of novel type of clustering near neutron dripline is suggested (1). (author)

  2. Modeling of correlated data with informative cluster sizes: An evaluation of joint modeling and within-cluster resampling approaches.

    Science.gov (United States)

    Zhang, Bo; Liu, Wei; Zhang, Zhiwei; Qu, Yanping; Chen, Zhen; Albert, Paul S

    2017-08-01

    Joint modeling and within-cluster resampling are two approaches that are used for analyzing correlated data with informative cluster sizes. Motivated by a developmental toxicity study, we examined the performances and validity of these two approaches in testing covariate effects in generalized linear mixed-effects models. We show that the joint modeling approach is robust to the misspecification of cluster size models in terms of Type I and Type II errors when the corresponding covariates are not included in the random effects structure; otherwise, statistical tests may be affected. We also evaluate the performance of the within-cluster resampling procedure and thoroughly investigate the validity of it in modeling correlated data with informative cluster sizes. We show that within-cluster resampling is a valid alternative to joint modeling for cluster-specific covariates, but it is invalid for time-dependent covariates. The two methods are applied to a developmental toxicity study that investigated the effect of exposure to diethylene glycol dimethyl ether.

  3. Sizing the star cluster population of the Large Magellanic Cloud

    Science.gov (United States)

    Piatti, Andrés E.

    2018-04-01

    The number of star clusters that populate the Large Magellanic Cloud (LMC) at deprojected distances knowledge of the LMC cluster formation and dissolution histories, we closely revisited such a compilation of objects and found that only ˜35 per cent of the previously known catalogued clusters have been included. The remaining entries are likely related to stellar overdensities of the LMC composite star field, because there is a remarkable enhancement of objects with assigned ages older than log(t yr-1) ˜ 9.4, which contrasts with the existence of the LMC cluster age gap; the assumption of a cluster formation rate similar to that of the LMC star field does not help to conciliate so large amount of clusters either; and nearly 50 per cent of them come from cluster search procedures known to produce more than 90 per cent of false detections. The lack of further analyses to confirm the physical reality as genuine star clusters of the identified overdensities also glooms those results. We support that the actual size of the LMC main body cluster population is close to that previously known.

  4. Characterization of micron-size hydrogen clusters using Mie scattering.

    Science.gov (United States)

    Jinno, S; Tanaka, H; Matsui, R; Kanasaki, M; Sakaki, H; Kando, M; Kondo, K; Sugiyama, A; Uesaka, M; Kishimoto, Y; Fukuda, Y

    2017-08-07

    Hydrogen clusters with diameters of a few micrometer range, composed of 10 8-10 hydrogen molecules, have been produced for the first time in an expansion of supercooled, high-pressure hydrogen gas into a vacuum through a conical nozzle connected to a cryogenic pulsed solenoid valve. The size distribution of the clusters has been evaluated by measuring the angular distribution of laser light scattered from the clusters. The data were analyzed based on the Mie scattering theory combined with the Tikhonov regularization method including the instrumental functions, the validity of which was assessed by performing a calibration study using a reference target consisting of standard micro-particles with two different sizes. The size distribution of the clusters was found discrete peaked at 0.33 ± 0.03, 0.65 ± 0.05, 0.81 ± 0.06, 1.40 ± 0.06 and 2.00 ± 0.13 µm in diameter. The highly reproducible and impurity-free nature of the micron-size hydrogen clusters can be a promising target for laser-driven multi-MeV proton sources with the currently available high power lasers.

  5. Rearrangement of cluster structure during fission processes

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Obolensky, Oleg I.; Solov'yov, Andrey V.

    2004-01-01

    Results of molecular dynamics simulations of fission reactions $Na_10^2+ -->Na_7^++ Na_3^+ and Na_18^2+--> 2Na_9^+ are presented. The dependence of the fission barriers on the isomer structure of the parent cluster is analysed. It is demonstrated that the energy necessary for removing homothetic...... groups of atoms from the parent cluster is largely independent of the isomer form of the parent cluster. The importance of rearrangement of the cluster structure during the fission process is elucidated. This rearrangement may include transition to another isomer state of the parent cluster before actual...

  6. Unraveling the atomic structure of ultrafine iron clusters

    KAUST Repository

    Wang, Hongtao

    2012-12-18

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

  7. Detecting space-time disease clusters with arbitrary shapes and sizes using a co-clustering approach

    Directory of Open Access Journals (Sweden)

    Sami Ullah

    2017-11-01

    Full Text Available Ability to detect potential space-time clusters in spatio-temporal data on disease occurrences is necessary for conducting surveillance and implementing disease prevention policies. Most existing techniques use geometrically shaped (circular, elliptical or square scanning windows to discover disease clusters. In certain situations, where the disease occurrences tend to cluster in very irregularly shaped areas, these algorithms are not feasible in practise for the detection of space-time clusters. To address this problem, a new algorithm is proposed, which uses a co-clustering strategy to detect prospective and retrospective space-time disease clusters with no restriction on shape and size. The proposed method detects space-time disease clusters by tracking the changes in space–time occurrence structure instead of an in-depth search over space. This method was utilised to detect potential clusters in the annual and monthly malaria data in Khyber Pakhtunkhwa Province, Pakistan from 2012 to 2016 visualising the results on a heat map. The results of the annual data analysis showed that the most likely hotspot emerged in three sub-regions in the years 2013-2014. The most likely hotspots in monthly data appeared in the month of July to October in each year and showed a strong periodic trend.

  8. Modulation aware cluster size optimisation in wireless sensor networks

    Science.gov (United States)

    Sriram Naik, M.; Kumar, Vinay

    2017-07-01

    Wireless sensor networks (WSNs) play a great role because of their numerous advantages to the mankind. The main challenge with WSNs is the energy efficiency. In this paper, we have focused on the energy minimisation with the help of cluster size optimisation along with consideration of modulation effect when the nodes are not able to communicate using baseband communication technique. Cluster size optimisations is important technique to improve the performance of WSNs. It provides improvement in energy efficiency, network scalability, network lifetime and latency. We have proposed analytical expression for cluster size optimisation using traditional sensing model of nodes for square sensing field with consideration of modulation effects. Energy minimisation can be achieved by changing the modulation schemes such as BPSK, 16-QAM, QPSK, 64-QAM, etc., so we are considering the effect of different modulation techniques in the cluster formation. The nodes in the sensing fields are random and uniformly deployed. It is also observed that placement of base station at centre of scenario enables very less number of modulation schemes to work in energy efficient manner but when base station placed at the corner of the sensing field, it enable large number of modulation schemes to work in energy efficient manner.

  9. Melting of size-selected gallium clusters with 60-183 atoms.

    Science.gov (United States)

    Pyfer, Katheryne L; Kafader, Jared O; Yalamanchali, Anirudh; Jarrold, Martin F

    2014-07-10

    Heat capacities have been measured as a function of temperature for size-selected gallium cluster cations with between 60 and 183 atoms. Almost all clusters studied show a single peak in the heat capacity that is attributed to a melting transition. The peaks can be fit by a two-state model incorporating only fully solid-like and fully liquid-like species, and hence no partially melted intermediates. The exceptions are Ga90(+), which does not show a peak, and Ga80(+) and Ga81(+), which show two peaks. For the clusters with two peaks, the lower temperature peak is attributed to a structural transition. The melting temperatures for clusters with less than 50 atoms have previously been shown to be hundreds of degrees above the bulk melting point. For clusters with more than 60 atoms the melting temperatures decrease, approaching the bulk value (303 K) at around 95 atoms, and then show several small upward excursions with increasing cluster size. A plot of the latent heat against the entropy change for melting reveals two groups of clusters: the latent heats and entropy changes for clusters with less than 94 atoms are distinct from those for clusters with more than 93 atoms. This observation suggests that a significant change in the nature of the bonding or the structure of the clusters occurs at 93-94 atoms. Even though the melting temperatures are close to the bulk value for the larger clusters studied here, the latent heats and entropies of melting are still far from the bulk values.

  10. Model catalysis by size-selected cluster deposition

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, Scott [Univ. of Utah, Salt Lake City, UT (United States)

    2015-11-20

    This report summarizes the accomplishments during the last four years of the subject grant. Results are presented for experiments in which size-selected model catalysts were studied under surface science and aqueous electrochemical conditions. Strong effects of cluster size were found, and by correlating the size effects with size-dependent physical properties of the samples measured by surface science methods, it was possible to deduce mechanistic insights, such as the factors that control the rate-limiting step in the reactions. Results are presented for CO oxidation, CO binding energetics and geometries, and electronic effects under surface science conditions, and for the electrochemical oxygen reduction reaction, ethanol oxidation reaction, and for oxidation of carbon by water.

  11. Determining wood chip size: image analysis and clustering methods

    Directory of Open Access Journals (Sweden)

    Paolo Febbi

    2013-09-01

    Full Text Available One of the standard methods for the determination of the size distribution of wood chips is the oscillating screen method (EN 15149- 1:2010. Recent literature demonstrated how image analysis could return highly accurate measure of the dimensions defined for each individual particle, and could promote a new method depending on the geometrical shape to determine the chip size in a more accurate way. A sample of wood chips (8 litres was sieved through horizontally oscillating sieves, using five different screen hole diameters (3.15, 8, 16, 45, 63 mm; the wood chips were sorted in decreasing size classes and the mass of all fractions was used to determine the size distribution of the particles. Since the chip shape and size influence the sieving results, Wang’s theory, which concerns the geometric forms, was considered. A cluster analysis on the shape descriptors (Fourier descriptors and size descriptors (area, perimeter, Feret diameters, eccentricity was applied to observe the chips distribution. The UPGMA algorithm was applied on Euclidean distance. The obtained dendrogram shows a group separation according with the original three sieving fractions. A comparison has been made between the traditional sieve and clustering results. This preliminary result shows how the image analysis-based method has a high potential for the characterization of wood chip size distribution and could be further investigated. Moreover, this method could be implemented in an online detection machine for chips size characterization. An improvement of the results is expected by using supervised multivariate methods that utilize known class memberships. The main objective of the future activities will be to shift the analysis from a 2-dimensional method to a 3- dimensional acquisition process.

  12. Colloidal solutions of luminescent porous silicon clusters with different cluster sizes

    Czech Academy of Sciences Publication Activity Database

    Herynková, Kateřina; Podkorytov, E.; Šlechta, Miroslav; Cibulka, Ondřej; Leitner, J.; Pelant, Ivan

    2014-01-01

    Roč. 9, č. 1 (2014), 1-5 ISSN 1931-7573 Institutional support: RVO:68378271 Keywords : nanocrystalline silicon * porous silicon * cluster size * luminescent markers Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.524, year: 2012

  13. The size of clusters in a neutrino-dominated universe

    International Nuclear Information System (INIS)

    White, S.D.M.; Davis, M.; Frenk, C.S.

    1984-01-01

    Quite soon after the first collapse of structure almost half the matter in a neutrino-dominated universe is expected to reside in clusters. The masses and binding energies of these neutrino clusters are too large for them to be identified with observed galaxy clusters. Even if such objects were able to suppress all galaxy formation, their X-ray emission would, however, make them highly visible if more than 2.5 per cent of their mass was in ordinary matter. Such a low baryon density leads to insufficient cooling for galaxies to form in pancakes. A neutrino-dominated universe appears to conflict with observation irrespective of the details of the processes which govern galaxy formation. (author)

  14. Effects of Group Size and Lack of Sphericity on the Recovery of Clusters in K-Means Cluster Analysis

    Science.gov (United States)

    de Craen, Saskia; Commandeur, Jacques J. F.; Frank, Laurence E.; Heiser, Willem J.

    2006-01-01

    K-means cluster analysis is known for its tendency to produce spherical and equally sized clusters. To assess the magnitude of these effects, a simulation study was conducted, in which populations were created with varying departures from sphericity and group sizes. An analysis of the recovery of clusters in the samples taken from these…

  15. Cu cluster shell structure at elevated temperatures

    DEFF Research Database (Denmark)

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

    1991-01-01

    Equilibrium structures of small (3–29)-atom Cu clusters are determined by simulated annealing, and finite-temperature ensembles are simulated by Monte Carlo techniques using the effective-medium theory for the energy calculation. Clusters with 8, 18, and 20 atoms are found to be particularly stable....... The equilibrium geometrical structures are determined and found to be determined by a Jahn-Teller distortion, which is found to affect the geometry also at high temperatures. The ‘‘magic’’ clusters retain their large stability even at elevated temperatures....

  16. Clustering aspects in nuclear structure functions

    International Nuclear Information System (INIS)

    Hirai, M.; Saito, K.; Watanabe, T.; Kumano, S.

    2011-01-01

    For understanding an anomalous nuclear effect experimentally observed for the beryllium-9 nucleus at the Thomas Jefferson National Accelerator Facility, clustering aspects are studied in structure functions of deep inelastic lepton-nucleus scattering by using momentum distributions calculated in antisymmetrized (or fermionic) molecular dynamics (AMD) and also in a simple shell model for comparison. According to AMD, the 9 Be nucleus consists of two α-like clusters with a surrounding neutron. The clustering produces high-momentum components in nuclear wave functions, which affects nuclear modifications of the structure functions. We investigated whether clustering features could appear in the structure function F 2 of 9 Be along with studies for other light nuclei. We found that nuclear modifications of F 2 are similar in both AMD and shell models within our simple convolution description although there are slight differences in 9 Be. It indicates that the anomalous 9 Be result should be explained by a different mechanism from the nuclear binding and Fermi motion. If nuclear-modification slopes d(F 2 A /F 2 D )/dx are shown by the maximum local densities, the 9 Be anomaly can be explained by the AMD picture, namely by the clustering structure, whereas it certainly cannot be described in the simple shell model. This fact suggests that the large nuclear modification in 9 Be should be explained by large densities in the clusters. For example, internal nucleon structure could be modified in the high-density clusters. The clustering aspect of nuclear structure functions is an unexplored topic which is interesting for future investigations.

  17. Dynamics of cluster structures in a financial market network

    Science.gov (United States)

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

    2014-11-01

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

  18. Web document clustering using hyperlink structures

    Energy Technology Data Exchange (ETDEWEB)

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

    2001-05-07

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

  19. Structure prediction of AlnOm clusters

    International Nuclear Information System (INIS)

    Smok, P

    2011-01-01

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

  20. 7 CFR 52.1851 - Sizes of raisins with seeds-layer or cluster.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Sizes of raisins with seeds-layer or cluster. 52.1851...-Raisins with Seeds § 52.1851 Sizes of raisins with seeds—layer or cluster. The size of Layer or Cluster... measurement as applicable to layer or cluster raisins with seeds are: (a) 3 Crown size or larger. “3 Crown...

  1. Small angle neutron scattering measurements of magnetic cluster sizes in magnetic recorging disks

    CERN Document Server

    Toney, M

    2003-01-01

    We describe Small Angle Neutron Scattering measurements of the magnetic cluster size distributions for several longitudinal magnetic recording media. We find that the average magnetic cluster size is slightly larger than the average physical grain size, that there is a broad distribution of cluster sizes, and that the cluster size is inversely correlated to the media signal-to-noise ratio. These results show that intergranular magnetic coupling in these media is small and they provide empirical data for the cluster-size distribution that can be incorporated into models of magnetic recording.

  2. 7 CFR 52.1850 - Sizes of raisins with seeds-except layer or cluster.

    Science.gov (United States)

    2010-01-01

    ... 7 Agriculture 2 2010-01-01 2010-01-01 false Sizes of raisins with seeds-except layer or cluster... Raisins 1 Type III-Raisins with Seeds § 52.1850 Sizes of raisins with seeds—except layer or cluster. The sizes of Raisins with Seeds—except for Layer or Cluster Raisins with Seeds, are not incorporated in the...

  3. Cluster structures influenced by interaction with a surface.

    Science.gov (United States)

    Witt, Christopher; Dieterich, Johannes M; Hartke, Bernd

    2018-05-30

    Clusters on surfaces are vitally important for nanotechnological applications. Clearly, cluster-surface interactions heavily influence the preferred cluster structures, compared to clusters in vacuum. Nevertheless, systematic explorations and an in-depth understanding of these interactions and how they determine the cluster structures are still lacking. Here we present an extension of our well-established non-deterministic global optimization package OGOLEM from isolated clusters to clusters on surfaces. Applying this approach to intentionally simple Lennard-Jones test systems, we produce a first systematic exploration that relates changes in cluster-surface interactions to resulting changes in adsorbed cluster structures.

  4. Estimating spatio-temporal dynamics of size-structured populations

    DEFF Research Database (Denmark)

    Kristensen, Kasper; Thygesen, Uffe Høgsbro; Andersen, Ken Haste

    2014-01-01

    with simple stock dynamics, to estimate simultaneously how size distributions and spatial distributions develop in time. We demonstrate the method for a cod population sampled by trawl surveys. Particular attention is paid to correlation between size classes within each trawl haul due to clustering...... of individuals with similar size. The model estimates growth, mortality and reproduction, after which any aspect of size-structure, spatio-temporal population dynamics, as well as the sampling process can be probed. This is illustrated by two applications: 1) tracking the spatial movements of a single cohort...

  5. Computed structure of small benzene clusters

    NARCIS (Netherlands)

    van de Waal, B.W.

    1986-01-01

    The structures of small benzene clusters (C6H6)n, n = 2–7, have been calculated employing potential-energy minimization with respect to molecular translational and rotational coordinates, using exp-6-1 non-bonded atom-atom potential functions. The influence of the adopted point-charge model is

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

    Science.gov (United States)

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

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

  7. Three-dimensional cluster formation and structure in heterogeneous dose distribution of intensity modulated radiation therapy.

    Science.gov (United States)

    Chao, Ming; Wei, Jie; Narayanasamy, Ganesh; Yuan, Yading; Lo, Yeh-Chi; Peñagarícano, José A

    2018-05-01

    To investigate three-dimensional cluster structure and its correlation to clinical endpoint in heterogeneous dose distributions from intensity modulated radiation therapy. Twenty-five clinical plans from twenty-one head and neck (HN) patients were used for a phenomenological study of the cluster structure formed from the dose distributions of organs at risks (OARs) close to the planning target volumes (PTVs). Initially, OAR clusters were searched to examine the pattern consistence among ten HN patients and five clinically similar plans from another HN patient. Second, clusters of the esophagus from another ten HN patients were scrutinized to correlate their sizes to radiobiological parameters. Finally, an extensive Monte Carlo (MC) procedure was implemented to gain deeper insights into the behavioral properties of the cluster formation. Clinical studies showed that OAR clusters had drastic differences despite similar PTV coverage among different patients, and the radiobiological parameters failed to positively correlate with the cluster sizes. MC study demonstrated the inverse relationship between the cluster size and the cluster connectivity, and the nonlinear changes in cluster size with dose thresholds. In addition, the clusters were insensitive to the shape of OARs. The results demonstrated that the cluster size could serve as an insightful index of normal tissue damage. The clinical outcome of the same dose-volume might be potentially different. Copyright © 2018 Elsevier B.V. All rights reserved.

  8. Effects of solvation shells and cluster size on the reaction of aluminum clusters with water

    Directory of Open Access Journals (Sweden)

    Weiwei Mou

    2011-12-01

    Full Text Available Reaction of aluminum clusters, Aln (n = 16, 17 and 18, with liquid water is investigated using quantum molecular dynamics simulations, which show rapid production of hydrogen molecules assisted by proton transfer along a chain of hydrogen bonds (H-bonds between water molecules, i.e. Grotthuss mechanism. The simulation results provide answers to two unsolved questions: (1 What is the role of a solvation shell formed by non-reacting H-bonds surrounding the H-bond chain; and (2 whether the high size-selectivity observed in gas-phase Aln-water reaction persists in liquid phase? First, the solvation shell is found to play a crucial role in facilitating proton transfer and hence H2 production. Namely, it greatly modifies the energy barrier, generally to much lower values (< 0.1 eV. Second, we find that H2 production by Aln in liquid water does not depend strongly on the cluster size, in contrast to the existence of magic numbers in gas-phase reaction. This paper elucidates atomistic mechanisms underlying these observations.

  9. Star Cluster Structure from Hierarchical Star Formation

    Science.gov (United States)

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

    2018-01-01

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

  10. Experimental equivalent cluster-size distributions in nano-metric volumes of liquid water

    International Nuclear Information System (INIS)

    Grosswendt, B.; De Nardo, L.; Colautti, P.; Pszona, S.; Conte, V.; Tornielli, G.

    2004-01-01

    Ionisation cluster-size distributions in nano-metric volumes of liquid water were determined for alpha particles at 4.6 and 5.4 MeV by measuring cluster-size frequencies in small gaseous volumes of nitrogen or propane at low gas pressure as well as by applying a suitable scaling procedure. This scaling procedure was based on the mean free ionisation lengths of alpha particles in water and in the gases measured. For validation, the measurements of cluster sizes in gaseous volumes and the cluster-size formation in volumes of liquid water of equivalent size were simulated by Monte Carlo methods. The experimental water-equivalent cluster-size distributions in nitrogen and propane are compared with those in liquid water and show that cluster-size formation by alpha particles in nitrogen or propane can directly be related to those in liquid water. (authors)

  11. Endohedral clusterfullerenes--playing with cluster and cage sizes.

    Science.gov (United States)

    Dunsch, Lothar; Yang, Shangfeng

    2007-06-28

    The family of endohedral fullerenes was significantly enlarged within the past six years by the clusterfullerenes containing structures like the M(2)C(2) carbides and the M(3)N nitrides. While the carbide clusters are generated under the standard arc burning conditions according to the stabilisation energy the nitride clusterfullerene type is formed by varying the composition of the cooling gas atmosphere in the arc burning process. The special situation in nitride clusterfullerene synthesis is described in detail and the optimum conditions for the production of nitride clusterfullerenes as the main product in fullerene synthesis are discussed. A review of new nitride clusterfullerenes reported recently is given summarizing the structures, properties and the stability of metal nitride clusterfullerenes. It is shown that all cages with even carbon atoms of C(68) and beyond are available as endohedral nitride clusterstructures. Furthermore the nitride clusterfullerenes are that class of endohedral fullerenes forming the largest number of non-IPR structures. Finally the prospects of this evolving field are briefly discussed taking the superior stability of these endohedral clusterfullerenes into account.

  12. Deposition of size-selected atomic clusters on surfaces

    International Nuclear Information System (INIS)

    Carroll, S.J.

    1999-06-01

    This dissertation presents technical developments and experimental and computational investigations concerned with the deposition of atomic clusters onto surfaces. It consists of a collection of papers, in which the main body of results are contained, and four chapters presenting a subject review, computational and experimental techniques and a summary of the results presented in full within the papers. Technical work includes the optimization of an existing gas condensation cluster source based on evaporation, and the design, construction and optimization of a new gas condensation cluster source based on RF magnetron sputtering (detailed in Paper 1). The result of cluster deposition onto surfaces is found to depend on the cluster deposition energy; three impact energy regimes are explored in this work. (1) Low energy: n clusters create a defect in the surface, which pins the cluster in place, inhibiting cluster diffusion at room temperature (Paper V). (3) High energy: > 50 eV/atom. The clusters implant into the surface. For Ag 20 -Ag 200 clusters, the implantation depth is found to scale linearly with the impact energy and inversely with the cross-sectional area of the cluster, with an offset due to energy lost to the elastic compression of the surface (Paper VI). For smaller (Ag 3 ) clusters the orientation of the cluster with respect to the surface and the precise impact site play an important role; the impact energy has to be 'focused' in order for cluster implantation to occur (Paper VII). The application of deposited clusters for the creation of Si nanostructures by plasma etching is explored in Paper VIII. (author)

  13. Structure and dynamics of ion clusters in linear octupole traps: Phase diagrams, chirality, and melting mechanisms

    International Nuclear Information System (INIS)

    Yurtsever, E.; Onal, E. D.; Calvo, F.

    2011-01-01

    The stable structures and melting dynamics of clusters of identical ions bound by linear octupole radiofrequency traps are theoretically investigated by global optimization methods and molecular dynamics simulations. By varying the cluster sizes in the range of 10-1000 ions and the extent of trap anisotropy by more than one order of magnitude, we find a broad variety of stable structures based on multiple rings at small sizes evolving into tubular geometries at large sizes. The binding energy of these clusters is well represented by two contributions arising from isotropic linear and octupolar traps. The structures generally exhibit strong size effects, and chiral arrangements spontaneously emerge in many crystals. Sufficiently large clusters form nested, coaxial tubes with different thermal stabilities. As in isotropic octupolar clusters, the inner tubes melt at temperatures that are lower than the overall melting point.

  14. Density structures inside the plasmasphere: Cluster observations

    DEFF Research Database (Denmark)

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

    2004-01-01

    The electron density profiles derived from the EFW and WHISPER instruments on board the four Cluster spacecraft reveal density structures inside the plasmasphere and at its outer boundary, the plasmapause. We have conducted a statistical study to characterize these density structures. We focus...... on the plasmasphere crossing on I I April 2002, during which Cluster observed several density irregularities inside the plasmasphere, as well as a plasmaspheric plume. We derive the density gradient vectors from simultaneous density measurements by the four spacecraft. We also determine the normal velocity...... of the boundaries of the plume and of the irregularities from the time delays between those boundaries in the four individual density profiles, assuming they are planar. These new observations yield novel insights about the occurrence of density irregularities, their geometry and their dynamics. These in...

  15. Structural motifs of pre-nucleation clusters.

    Science.gov (United States)

    Zhang, Y; Türkmen, I R; Wassermann, B; Erko, A; Rühl, E

    2013-10-07

    Structural motifs of pre-nucleation clusters prepared in single, optically levitated supersaturated aqueous aerosol microparticles containing CaBr2 as a model system are reported. Cluster formation is identified by means of X-ray absorption in the Br K-edge regime. The salt concentration beyond the saturation point is varied by controlling the humidity in the ambient atmosphere surrounding the 15-30 μm microdroplets. This leads to the formation of metastable supersaturated liquid particles. Distinct spectral shifts in near-edge spectra as a function of salt concentration are observed, in which the energy position of the Br K-edge is red-shifted by up to 7.1 ± 0.4 eV if the dilute solution is compared to the solid. The K-edge positions of supersaturated solutions are found between these limits. The changes in electronic structure are rationalized in terms of the formation of pre-nucleation clusters. This assumption is verified by spectral simulations using first-principle density functional theory and molecular dynamics calculations, in which structural motifs are considered, explaining the experimental results. These consist of solvated CaBr2 moieties, rather than building blocks forming calcium bromide hexahydrates, the crystal system that is formed by drying aqueous CaBr2 solutions.

  16. Atomic size effect on the formation of ionized cluster beam epitaxy in Lennard-Jones systems

    International Nuclear Information System (INIS)

    Hsieh Horngming; Averback, R.S.

    1991-01-01

    Ionized cluster beam deposition is studied by molecular dynamics simulations in which the atomic size of incident cluster atoms is different from the size of substrate atoms. Lennard-Jones interatomic potentials are used for the two-component system. The results provide the morphologies of the overlayers for various atomic sizes and are compared to simulation results of molecular beam epitaxy. (orig.)

  17. Sample size adjustments for varying cluster sizes in cluster randomized trials with binary outcomes analyzed with second-order PQL mixed logistic regression.

    Science.gov (United States)

    Candel, Math J J M; Van Breukelen, Gerard J P

    2010-06-30

    Adjustments of sample size formulas are given for varying cluster sizes in cluster randomized trials with a binary outcome when testing the treatment effect with mixed effects logistic regression using second-order penalized quasi-likelihood estimation (PQL). Starting from first-order marginal quasi-likelihood (MQL) estimation of the treatment effect, the asymptotic relative efficiency of unequal versus equal cluster sizes is derived. A Monte Carlo simulation study shows this asymptotic relative efficiency to be rather accurate for realistic sample sizes, when employing second-order PQL. An approximate, simpler formula is presented to estimate the efficiency loss due to varying cluster sizes when planning a trial. In many cases sampling 14 per cent more clusters is sufficient to repair the efficiency loss due to varying cluster sizes. Since current closed-form formulas for sample size calculation are based on first-order MQL, planning a trial also requires a conversion factor to obtain the variance of the second-order PQL estimator. In a second Monte Carlo study, this conversion factor turned out to be 1.25 at most. (c) 2010 John Wiley & Sons, Ltd.

  18. Chemisorption on size-selected metal clusters: activation barriers and chemical reactions for deuterium and aluminum cluster ions

    International Nuclear Information System (INIS)

    Jarrold, M.F.; Bower, J.E.

    1988-01-01

    The authors describe a new approach to investigating chemisorption on size-selected metal clusters. This approach involves investigating the collision-energy dependence of chemisorption using low-energy ion beam techniques. The method provides a direct measure of the activation barrier for chemisorption and in some cases an estimate of the desorption energy as well. They describe the application of this technique to chemisorption of deuterium on size-selected aluminum clusters. The activation barriers increase with cluster size (from a little over 1 eV for Al 10 + to around 2 eV for Al 27 + ) and show significant odd-even oscillations. The activation barriers for the clusters with an odd number of atoms are larger than those for the even-numbered clusters. In addition to chemisorption of deuterium onto the clusters, chemical reactions were observed, often resulting in cluster fragmentation. The main products observed were Al/sub n-1/D + , Al/sub n-2/ + , and Al + for clusters with n + and Al/sub n-1/D + for the larger clusters

  19. Soft landing of size selected clusters in rare gas matrices

    International Nuclear Information System (INIS)

    Lau, J.T; Wurth, W.; Ehrke, H-U.; Achleitner, A.

    2003-01-01

    Soft landing of mass selected clusters in rare gas matrices is a technique used to preserve mass selection in cluster deposition. To prevent fragmentation upon deposition, the substrate is covered with rare gas matrices to dissipate the cluster kinetic energy upon impact. Theoretical and experimental studies demonstrate the power of this technique. Besides STM, optical absorption, excitation, and fluorescence experiments, x-ray absorption at core levels can be used as a tool to study soft landing conditions, as will be shown here. X-ray absorption spectroscopy is also well suited to follow diffusion and agglomeration of clusters on surfaces via energy shifts in core level absorption

  20. Cluster analysis of rural, urban, and curbside atmospheric particle size data.

    Science.gov (United States)

    Beddows, David C S; Dall'Osto, Manuel; Harrison, Roy M

    2009-07-01

    Particle size is a key determinant of the hazard posed by airborne particles. Continuous multivariate particle size data have been collected using aerosol particle size spectrometers sited at four locations within the UK: Harwell (Oxfordshire); Regents Park (London); British Telecom Tower (London); and Marylebone Road (London). These data have been analyzed using k-means cluster analysis, deduced to be the preferred cluster analysis technique, selected from an option of four partitional cluster packages, namelythe following: Fuzzy; k-means; k-median; and Model-Based clustering. Using cluster validation indices k-means clustering was shown to produce clusters with the smallest size, furthest separation, and importantly the highest degree of similarity between the elements within each partition. Using k-means clustering, the complexity of the data set is reduced allowing characterization of the data according to the temporal and spatial trends of the clusters. At Harwell, the rural background measurement site, the cluster analysis showed that the spectra may be differentiated by their modal-diameters and average temporal trends showing either high counts during the day-time or night-time hours. Likewise for the urban sites, the cluster analysis differentiated the spectra into a small number of size distributions according their modal-diameter, the location of the measurement site, and time of day. The responsible aerosol emission, formation, and dynamic processes can be inferred according to the cluster characteristics and correlation to concurrently measured meteorological, gas phase, and particle phase measurements.

  1. Alpha cluster structure in 16O

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  2. Alpha Cluster Structure in 16O

    Science.gov (United States)

    Dias Rodrigues, Márcia Regina; Borello-Lewin, Thereza; Miyake, Hideaki; Cappuzzello, Francesco; Cavallaro, Manuela; Duarte, José Luciano Miranda; Lima Rodrigues, Cleber; de Souza, Marco Antonio; Horodynski-Matsushigue, Brighitta; Cunsolo, Angelo; Foti, Antonio; Mitsuo Ukita, Gilberto; Neto de Faria, Pedro; Agodi, Clementina; De Napoli, Marzio; Nicolosi, Dario; Bondì, Dario; Carbone, Diana; Tropea, Stefania

    2014-03-01

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

  3. Gold cluster carbonyls: saturated adsorption of CO on gold cluster cations, vibrational spectroscopy, and implications for their structures.

    Science.gov (United States)

    Fielicke, André; von Helden, Gert; Meijer, Gerard; Pedersen, David B; Simard, Benoit; Rayner, David M

    2005-06-15

    We report on the interaction of carbon monoxide with cationic gold clusters in the gas phase. Successive adsorption of CO molecules on the Au(n)(+) clusters proceeds until a cluster size specific saturation coverage is reached. Structural information for the bare gold clusters is obtained by comparing the saturation stoichiometry with the number of available equivalent sites presented by candidate structures of Au(n)(+). Our findings are in agreement with the planar structures of the Au(n)(+) cluster cations with n < or = 7 that are suggested by ion mobility experiments [Gilb, S.; Weis, P.; Furche, F.; Ahlrichs, R.; Kappes, M. M. J. Chem. Phys. 2001, 116, 4094]. By inference we also establish the structure of the saturated Au(n)(CO)(m)(+) complexes. In certain cases we find evidence suggesting that successive adsorption of CO can distort the metal cluster framework. In addition, the vibrational spectra of the Au(n)(CO)(m)(+) complexes in both the CO stretching region and in the region of the Au-C stretch and the Au-C-O bend are measured using infrared photodepletion spectroscopy. The spectra further aid in the structure determination of Au(n)(+), provide information on the structure of the Au(n)(+)-CO complexes, and can be compared with spectra of CO adsorbates on deposited clusters or surfaces.

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

    International Nuclear Information System (INIS)

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

    2005-01-01

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

  5. Accounting for One-Group Clustering in Effect-Size Estimation

    Science.gov (United States)

    Citkowicz, Martyna; Hedges, Larry V.

    2013-01-01

    In some instances, intentionally or not, study designs are such that there is clustering in one group but not in the other. This paper describes methods for computing effect size estimates and their variances when there is clustering in only one group and the analysis has not taken that clustering into account. The authors provide the effect size…

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

    Science.gov (United States)

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

    2017-12-01

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

  7. Ground-state structures of Hafnium clusters

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-04-24

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

  8. Optimizing the maximum reported cluster size in the spatial scan statistic for ordinal data.

    Science.gov (United States)

    Kim, Sehwi; Jung, Inkyung

    2017-01-01

    The spatial scan statistic is an important tool for spatial cluster detection. There have been numerous studies on scanning window shapes. However, little research has been done on the maximum scanning window size or maximum reported cluster size. Recently, Han et al. proposed to use the Gini coefficient to optimize the maximum reported cluster size. However, the method has been developed and evaluated only for the Poisson model. We adopt the Gini coefficient to be applicable to the spatial scan statistic for ordinal data to determine the optimal maximum reported cluster size. Through a simulation study and application to a real data example, we evaluate the performance of the proposed approach. With some sophisticated modification, the Gini coefficient can be effectively employed for the ordinal model. The Gini coefficient most often picked the optimal maximum reported cluster sizes that were the same as or smaller than the true cluster sizes with very high accuracy. It seems that we can obtain a more refined collection of clusters by using the Gini coefficient. The Gini coefficient developed specifically for the ordinal model can be useful for optimizing the maximum reported cluster size for ordinal data and helpful for properly and informatively discovering cluster patterns.

  9. The Size and Structure of Government

    OpenAIRE

    Michael, Bryane; Popov, Maja

    2015-01-01

    Does government size and structure adapt to changes in government’s organisational environment (particularly to uncertainty and complexity) as predicted by organisational theory? We find – using a range of statistical analyses – support for each of the major theories of organisation adaptation (the contingency-based view, resource-based view, and rational choice view). We find that both government size and structure change – holding other factors constant – for changes in the uncertaint...

  10. Size and Site Dependence of the Catalytic Activity of Iridium Clusters toward Ethane Dehydrogenation.

    Science.gov (United States)

    Ge, Yingbin; Jiang, Hao; Kato, Russell; Gummagatta, Prasuna

    2016-12-01

    This research focuses on optimizing transition metal nanocatalyst immobilization and activity to enhance ethane dehydrogenation. Ethane dehydrogenation, catalyzed by thermally stable Ir n (n = 8, 12, 18) atomic clusters that exhibit a cuboid structure, was studied using the B3LYP method with triple-ζ basis sets. Relativistic effects and dispersion corrections were included in the calculations. In the dehydrogenation reaction Ir n + C 2 H 6 → H-Ir n -C 2 H 5 → (H) 2 -Ir n -C 2 H 4 , the first H-elimination is the rate-limiting step, primarily because the reaction releases sufficient heat to facilitate the second H-elimination. The catalytic activity of the Ir clusters strongly depends on the Ir cluster size and the specific catalytic site. Cubic Ir 8 is the least reactive toward H-elimination in ethane: Ir 8 + C 2 H 6 → H-Ir 8 -C 2 H 5 has a large (65 kJ/mol) energy barrier, whereas Ir 12 (3 × 2 × 2 cuboid) and Ir 18 (3 × 3 × 2 cuboid) lower this energy barrier to 22 and 3 kJ/mol, respectively. The site dependence is as prominent as the size effect. For example, the energy barrier for the Ir 18 + C 2 H 6 → H-Ir 18 -C 2 H 5 reaction is 3, 48, and 71 kJ/mol at the corner, edge, or face-center sites of the Ir 18 cuboid, respectively. Energy release due to Ir cluster insertion into an ethane C-H bond facilitates hydrogen migration on the Ir cluster surface, and the second H-elimination of ethane. In an oxygen-rich environment, oxygen molecules may be absorbed on the Ir cluster surface. The oxygen atoms bonded to the Ir cluster surface may slightly increase the energy barrier for H-elimination in ethane. However, the adsorption of oxygen and its reaction with H atoms on the Ir cluster releases sufficient heat to yield an overall thermodynamically favored reaction: Ir n + C 2 H 6 + 1 / 2 O 2 → Ir n + C 2 H 4 + H 2 O. These results will be useful toward reducing the energy cost of ethane dehydrogenation in industry.

  11. An Experimental Observation of Axial Variation of Average Size of Methane Clusters in a Gas Jet

    International Nuclear Information System (INIS)

    Ji-Feng, Han; Chao-Wen, Yang; Jing-Wei, Miao; Jian-Feng, Lu; Meng, Liu; Xiao-Bing, Luo; Mian-Gong, Shi

    2010-01-01

    Axial variation of average size of methane clusters in a gas jet produced by supersonic expansion of methane through a cylindrical nozzle of 0.8 mm in diameter is observed using a Rayleigh scattering method. The scattered light intensity exhibits a power scaling on the backing pressure ranging from 16 to 50 bar, and the power is strongly Z dependent varying from 8.4 (Z = 3 mm) to 5.4 (Z = 11 mm), which is much larger than that of the argon cluster. The scattered light intensity versus axial position shows that the position of 5 mm has the maximum signal intensity. The estimation of the average cluster size on axial position Z indicates that the cluster growth process goes forward until the maximum average cluster size is reached at Z = 9 mm, and the average cluster size will decrease gradually for Z > 9 mm

  12. Exchange bias in finite sized NiO nanoparticles with Ni clusters

    Energy Technology Data Exchange (ETDEWEB)

    Gandhi, Ashish Chhaganlal; Lin, Jauyn Grace, E-mail: jglin@ntu.edu.tw

    2017-02-15

    Structural and magnetic properties of finite sized NiO nanoparticles are investigated with synchrotron X-ray diffraction (XRD), transmission electron microscopy, magnetometer and ferromagnetic resonance (FMR) spectroscopy. A minor Ni phase is detected with synchrotron XRD, attributed to the oxygen defects in the NiO core. A considerable exchange bias of ~100 Oe is observed at 50 K and it drops abruptly and vanishes above 150 K, in association with the reduction of frozen spins. FMR data indicate a strong interaction between ferromagnetic (FM) and antiferromagnetic (AFM) phases below 150 K, consistent with the picture of isolated FM clusters in AFM matrix. - Highlights: • Structural and magnetic properties of finite sized NiO nanoparticles are systematically investigated with several advanced techniques. • A strong interaction between ferromagnetic and antiferromagnetic phases is found below 150 K. • Exchange bias field in finite sized NiO nanoparticles is due to anisotropy energy of Ni clusters over riding the domain wall energy of NiO.

  13. Exchange bias in finite sized NiO nanoparticles with Ni clusters

    International Nuclear Information System (INIS)

    Gandhi, Ashish Chhaganlal; Lin, Jauyn Grace

    2017-01-01

    Structural and magnetic properties of finite sized NiO nanoparticles are investigated with synchrotron X-ray diffraction (XRD), transmission electron microscopy, magnetometer and ferromagnetic resonance (FMR) spectroscopy. A minor Ni phase is detected with synchrotron XRD, attributed to the oxygen defects in the NiO core. A considerable exchange bias of ~100 Oe is observed at 50 K and it drops abruptly and vanishes above 150 K, in association with the reduction of frozen spins. FMR data indicate a strong interaction between ferromagnetic (FM) and antiferromagnetic (AFM) phases below 150 K, consistent with the picture of isolated FM clusters in AFM matrix. - Highlights: • Structural and magnetic properties of finite sized NiO nanoparticles are systematically investigated with several advanced techniques. • A strong interaction between ferromagnetic and antiferromagnetic phases is found below 150 K. • Exchange bias field in finite sized NiO nanoparticles is due to anisotropy energy of Ni clusters over riding the domain wall energy of NiO.

  14. Titanium embedded cage structure formation in AlnTi+ clusters and their interaction with Ar

    International Nuclear Information System (INIS)

    Torres, M. B.; Vega, A.; Balbás, L. C.; Aguilera-Granja, F.

    2014-01-01

    Recently, Ar physisorption was used as a structural probe for the location of the Ti dopant atom in aluminium cluster cations, Al n Ti + [Lang et al., J. Am. Soc. Mass Spectrom. 22, 1508 (2011)]. As an experiment result, the lack of Ar complexes for n > n c determines the cluster size for which the Ti atom is located inside of an Al cage. To elucidate the decisive factors for the formation of endohedrally Al n Ti + , experimentalists proposed detailed computational studies as indispensable. In this work, we investigated, using the density functional theory, the structural and electronic properties of singly titanium doped cationic clusters, Al n Ti + (n = 16–21) as well as the adsorption of an Ar atom on them. The first endohedral doped cluster, with Ti encapsulated in a fcc-like cage skeleton, appears at n c = 21, which is the critical number consistent with the exohedral-endohedral transition experimentally observed. At this critical size the non-crystalline icosahedral growth pattern, related to the pure aluminium clusters, with the Ti atom in the surface, changes into a endohedral fcc-like pattern. The map of structural isomers, relative energy differences, second energy differences, and structural parameters were determined and analyzed. Moreover, we show the critical size depends on the net charge of the cluster, being different for the cationic clusters (n c = 21) and their neutral counterparts (n c = 20). For the Al n Ti + · Ar complexes, and for n n Ti + clusters keeps unaltered in the Ar-cluster complexes. This fact indicates that Ar adsorption does not influence the cluster structure, providing support to the experimental technique used. For n c = 21, the smallest size of endohedral Ti doped cationic clusters, the Ar binding energy decreases drastically, whereas the Ar-cluster distance increases substantially, point to Ar physisorption, as assumed by the experimentalists. Calculated Ar adsorption energies agree well with available experimental binding

  15. Electronic shell structure in multiply charged silver clusters

    International Nuclear Information System (INIS)

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

    1991-01-01

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

  16. Inferring hierarchical clustering structures by deterministic annealing

    International Nuclear Information System (INIS)

    Hofmann, T.; Buhmann, J.M.

    1996-01-01

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

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

    KAUST Repository

    Cui, Xuefeng

    2016-08-26

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

  18. Reversing Size-Dependent Trends in the Oxidation of Copper Clusters through Support Effects: Reversing Size-Dependent Trends in the Oxidation of Copper Clusters through Support Effects

    Energy Technology Data Exchange (ETDEWEB)

    Mammen, Nisha [Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, -560064 Bangalore India; Spanu, Leonardo [Shell Technology Center, Shell India Markets Private Limited, -560048 Bangalore India; Tyo, Eric C. [Materials Science Division, Argonne National Laboratory, 60439 Argonne IL USA; Yang, Bing [Materials Science Division, Argonne National Laboratory, 60439 Argonne IL USA; Halder, Avik [Materials Science Division, Argonne National Laboratory, 60439 Argonne IL USA; Seifert, Sönke [X-ray Science Division, Argonne National Laboratory, 60439 Argonne IL USA; Pellin, Michael J. [Materials Science Division, Argonne National Laboratory, 60439 Argonne IL USA; Vajda, Stefan [Materials Science Division, Argonne National Laboratory, 60439 Argonne IL USA; Institute for Molecular Engineering, The University of Chicago, 60637 Chicago IL USA; Narasimhan, Shobhana [Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, -560064 Bangalore India

    2017-12-22

    Having the ability to tune the oxidation state of Cu nanoparticles is essential for their utility as catalysts. The degree of oxidation that maximizes product yield and selectivity is known to vary, depending on the particular reaction. Using first principles calculations and XANES measurements, we show that for subnanometer sizes in the gas phase, smaller Cu clusters are more resistant to oxidation. However, this trend is reversed upon deposition on an alumina support. We are able to explain this result in terms of strong cluster-support interactions, which differ significantly for the oxidized and elemental clusters. The stable cluster phases also feature novel oxygen stoichiometries. Our results suggest that one can tune the degree of oxidation of Cu catalysts by optimizing not just their size, but also the support they are deposited on.

  19. Structure and physical properties of silicon clusters and of vacancy clusters in bulk silicon

    International Nuclear Information System (INIS)

    Sieck, A.

    2000-01-01

    In this thesis the growth-pattern of free silicon clusters and vacancy clusters in bulk silicon is investigated. The aim is to describe and to better understand the cluster to bulk transition. Silicon structures in between clusters and solids feature new interesting physical properties. The structure and physical properties of silicon clusters can be revealed by a combination of theory and experiment, only. Low-energy clusters are determined with different optimization techniques and a density-functional based tight-binding method. Additionally, infrared and Raman spectra, and polarizabilities calculated within self-consistent field density-functional theory are provided for the smaller clusters. For clusters with 25 to 35 atoms an analysis of the shape of the clusters and the related mobilities in a buffer gas is given. Finally, the clusters observed in low-temperature experiments are identified via the best match between calculated properties and experimental data. Silicon clusters with 10 to 15 atoms have a tricapped trigonal prism as a common subunit. Clusters with up to about 25 atoms follow a prolate growth-path. In the range from 24 to 30 atoms the geometry of the clusters undergoes a transition towards compact spherical structures. Low-energy clusters with up to 240 atoms feature a bonding pattern strikingly different from the tetrahedral bonding in the solid. It follows that structures with dimensions of several Angstroem have electrical and optical properties different from the solid. The calculated stabilities and positron-lifetimes of vacancy clusters in bulk silicon indicate the positron-lifetimes of about 435 ps detected in irradiated silicon to be related to clusters of 9 or 10 vacancies. The vacancies in these clusters form neighboring hexa-rings and, therefore, minimize the number of dangling bonds. (orig.)

  20. Electron impact fragmentation of size-selected krypton clusters

    Czech Academy of Sciences Publication Activity Database

    Steinbach, Ch.; Fárník, Michal; Buck, U.; Brindle, C. A.; Janda, K. C.

    2006-01-01

    Roč. 110, č. 29 (2006), s. 9108-9115 ISSN 1089-5639 Grant - others:Deutsche Forschungsgemeinschaft(DE) GRK 782; US National Science Foundation(US) CHE-0213149 Institutional research plan: CEZ:AV0Z40400503 Keywords : rare-gas cluster * bombardment fragmentation * scattering analysis Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.047, year: 2006

  1. Superresolution Imaging of Aquaporin-4 Cluster Size in Antibody-Stained Paraffin Brain Sections.

    Science.gov (United States)

    Smith, Alex J; Verkman, Alan S

    2015-12-15

    The water channel aquaporin-4 (AQP4) forms supramolecular clusters whose size is determined by the ratio of M1- and M23-AQP4 isoforms. In cultured astrocytes, differences in the subcellular localization and macromolecular interactions of small and large AQP4 clusters results in distinct physiological roles for M1- and M23-AQP4. Here, we developed quantitative superresolution optical imaging methodology to measure AQP4 cluster size in antibody-stained paraffin sections of mouse cerebral cortex and spinal cord, human postmortem brain, and glioma biopsy specimens. This methodology was used to demonstrate that large AQP4 clusters are formed in AQP4(-/-) astrocytes transfected with only M23-AQP4, but not in those expressing only M1-AQP4, both in vitro and in vivo. Native AQP4 in mouse cortex, where both isoforms are expressed, was enriched in astrocyte foot-processes adjacent to microcapillaries; clusters in perivascular regions of the cortex were larger than in parenchymal regions, demonstrating size-dependent subcellular segregation of AQP4 clusters. Two-color superresolution imaging demonstrated colocalization of Kir4.1 with AQP4 clusters in perivascular areas but not in parenchyma. Surprisingly, the subcellular distribution of AQP4 clusters was different between gray and white matter astrocytes in spinal cord, demonstrating regional specificity in cluster polarization. Changes in AQP4 subcellular distribution are associated with several neurological diseases and we demonstrate that AQP4 clustering was preserved in a postmortem human cortical brain tissue specimen, but that AQP4 was not substantially clustered in a human glioblastoma specimen despite high-level expression. Our results demonstrate the utility of superresolution optical imaging for measuring the size of AQP4 supramolecular clusters in paraffin sections of brain tissue and support AQP4 cluster size as a primary determinant of its subcellular distribution. Copyright © 2015 Biophysical Society

  2. Effect of laser spot size on fusion neutron yield in laser–deuterium cluster interactions

    International Nuclear Information System (INIS)

    Chen Guanglong; Lu Haiyang; Wang Cheng; Liu Jiansheng; Li Ruxin; Ni Guoquan; Xu Zhizhan

    2008-01-01

    The effect of the laser spot size on the neutron yield of table-top nuclear fusion from explosions of a femtosecond intense laser pulse heated deuterium clusters is investigated by using a simplified model, in which the cluster size distribution and the energy attenuation of the laser as it propagates through the cluster jet are taken into account. It has been found that there exists a proper laser spot size for the maximum fusion neutron yield for a given laser pulse and a specific deuterium gas cluster jet. The proper spot size, which is dependent on the laser parameters and the cluster jet parameters, has been calculated and compared with the available experimental data. A reasonable agreement between the calculated results and the published experimental results is found

  3. Weighted voting-based consensus clustering for chemical structure databases

    Science.gov (United States)

    Saeed, Faisal; Ahmed, Ali; Shamsir, Mohd Shahir; Salim, Naomie

    2014-06-01

    The cluster-based compound selection is used in the lead identification process of drug discovery and design. Many clustering methods have been used for chemical databases, but there is no clustering method that can obtain the best results under all circumstances. However, little attention has been focused on the use of combination methods for chemical structure clustering, which is known as consensus clustering. Recently, consensus clustering has been used in many areas including bioinformatics, machine learning and information theory. This process can improve the robustness, stability, consistency and novelty of clustering. For chemical databases, different consensus clustering methods have been used including the co-association matrix-based, graph-based, hypergraph-based and voting-based methods. In this paper, a weighted cumulative voting-based aggregation algorithm (W-CVAA) was developed. The MDL Drug Data Report (MDDR) benchmark chemical dataset was used in the experiments and represented by the AlogP and ECPF_4 descriptors. The results from the clustering methods were evaluated by the ability of the clustering to separate biologically active molecules in each cluster from inactive ones using different criteria, and the effectiveness of the consensus clustering was compared to that of Ward's method, which is the current standard clustering method in chemoinformatics. This study indicated that weighted voting-based consensus clustering can overcome the limitations of the existing voting-based methods and improve the effectiveness of combining multiple clusterings of chemical structures.

  4. Model selection for semiparametric marginal mean regression accounting for within-cluster subsampling variability and informative cluster size.

    Science.gov (United States)

    Shen, Chung-Wei; Chen, Yi-Hau

    2018-03-13

    We propose a model selection criterion for semiparametric marginal mean regression based on generalized estimating equations. The work is motivated by a longitudinal study on the physical frailty outcome in the elderly, where the cluster size, that is, the number of the observed outcomes in each subject, is "informative" in the sense that it is related to the frailty outcome itself. The new proposal, called Resampling Cluster Information Criterion (RCIC), is based on the resampling idea utilized in the within-cluster resampling method (Hoffman, Sen, and Weinberg, 2001, Biometrika 88, 1121-1134) and accommodates informative cluster size. The implementation of RCIC, however, is free of performing actual resampling of the data and hence is computationally convenient. Compared with the existing model selection methods for marginal mean regression, the RCIC method incorporates an additional component accounting for variability of the model over within-cluster subsampling, and leads to remarkable improvements in selecting the correct model, regardless of whether the cluster size is informative or not. Applying the RCIC method to the longitudinal frailty study, we identify being female, old age, low income and life satisfaction, and chronic health conditions as significant risk factors for physical frailty in the elderly. © 2018, The International Biometric Society.

  5. Structural effect of size on interracial friendship.

    Science.gov (United States)

    Cheng, Siwei; Xie, Yu

    2013-04-30

    Social contexts exert structural effects on individuals' social relationships, including interracial friendships. In this study, we posit that, net of group composition, total context size has a distinct effect on interracial friendship. Under the assumptions of (i) maximization of preference in choosing a friend, (ii) multidimensionality of preference, and (iii) preference for same-race friends, we conducted analyses using microsimulation that yielded three main findings. First, increased context size decreases the likelihood of forming an interracial friendship. Second, the size effect increases with the number of preference dimensions. Third, the size effect is diluted by noise, i.e., the random component affecting friendship formation. Analysis of actual friendship data among 4,745 American high school students yielded results consistent with the main conclusion that increased context size promotes racial segregation and discourages interracial friendship.

  6. Aggregation kinetics and structure of cryoimmunoglobulins clusters

    CERN Document Server

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

    2002-01-01

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

  7. Size structures sensory hierarchy in ocean life

    DEFF Research Database (Denmark)

    Martens, Erik Andreas; Wadhwa, Navish; Jacobsen, Nis Sand

    2015-01-01

    Life in the ocean is shaped by the trade-off between a need to encounter other organisms for feeding or mating, and to avoid encounters with predators. Avoiding or achieving encounters necessitates an efficient means of collecting the maximum possible information from the surroundings through...... predict the body size limits for various sensory modes, which align very well with size ranges found in literature. The treatise of all ocean life, from unicellular organisms to whales, demonstrates how body size determines available sensing modes, and thereby acts as a major structuring factor of aquatic...

  8. Copper-organic/octamolybdates: structures, bandgap sizes, and photocatalytic activities.

    Science.gov (United States)

    Luo, Lan; Lin, Haisheng; Li, Le; Smirnova, Tatyana I; Maggard, Paul A

    2014-04-07

    The structures, optical bandgap sizes, and photocatalytic activities are described for three copper-octamolybdate hybrid solids prepared using hydrothermal methods, [Cu(pda)]4[β-Mo8O26] (I; pda = pyridazine), [Cu(en)2]2[γ-Mo8O26] (II; en = ethylenediamine), and [Cu(o-phen)2]2[α-Mo8O26] (III; o-phen = o-phenanthroline). The structure of I consists of a [Cu(pda)]4(4+) tetramer that bridges to neighboring [β-Mo8O26](4-) octamolybdate clusters to form two-dimensional layers that stack along the a axis. The previously reported structures of II and III are constructed from [Cu2(en)4Mo8O26] and [Cu2(o-phen)4Mo8O26] clusters. The optical bandgap sizes were measured by UV-vis diffuse reflectance techniques to be ∼1.8 eV for I, ∼3.1 eV for II, and ∼3.0 eV for III. Electronic structure calculations show that the smaller bandgap size of I originates primarily from an electronic transition between the valence and conduction band edges comprised of filled 3d(10) orbitals on Cu(I) and empty 4d(0) orbitals on Mo(VI). Both II and III contain Cu(II) and exhibit larger bandgap sizes. Accordingly, aqueous suspensions of I exhibit visible-light photocatalytic activity for the production of oxygen at a rate of ∼90 μmol O2 g(-1) h(-1) (10 mg samples; radiant power density of ∼1 W/cm(2)) and a turnover frequency per calculated surface [Mo8O26](4-) cluster of ∼36 h(-1). Under combined ultraviolet and visible-light irradiation, I also exhibits photocatalytic activity for hydrogen production in 20% aqueous methanol of ∼316 μmol H2 g(-1) h(-1). By contrast, II decomposed during the photocatalysis measurements. The molecular [Cu2(o-phen)4(α-Mo8O26)] clusters of III dissolve into the aqueous methanol solution under ultraviolet irradiation and exhibit homogeneous photocatalytic rates for hydrogen production of up to ∼8670 μmol H2·g(-1) h(-1) and a turnover frequency of 17 h(-1). The clusters of III can be precipitated out by evaporation and redispersed into solution with

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

    Science.gov (United States)

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

    2013-06-18

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

  10. Understanding the structural properties and thermal stabilities of Au–Pd–Pt trimetallic clusters

    International Nuclear Information System (INIS)

    Zhao, Zheng; Li, Mingjiang; Cheng, Daojian; Zhu, Jiqin

    2014-01-01

    Highlights: • Structural properties of Au–Pd–Pt clusters are studied by Monte Carlo simulation. • Melting of Au–Pd–Pt clusters is studied by molecular dynamics simulation. • Au atoms are systematically segregated on the surface of the Au–Pd–Pt clusters. • Linear decrease in cluster melting point with the inverse cluster diameter. - Abstract: In this work, surface segregation phenomena of Au–Pd–Pt trimetallic clusters are investigated by using semi-grand Monte Carlo simulations based on the Gupta potential. It is found that Au atoms are systematically segregated on the surface of the Au–Pd–Pt clusters (6–24 at.% higher than the overall Au concentration), due to the competition among the surface energies of Au, Pd, and Pt. The melting properties of Au–Pd–Pt trimetallic clusters with different composition and size are investigated by using molecular dynamics simulations, based on the same Gupta potential. It is found that the Au–Pd–Pt trimetallic cluster with the highest melting point corresponds to the one with the most stable structure. In addition, linear decrease in cluster melting point with the inverse cluster diameter is predicted for both pure and trimetallic clusters, which is well-known as the Pawlow’s law

  11. Theoretical study of structures of Ga5N5 cluster

    International Nuclear Information System (INIS)

    Song Bin; Cao Peilin

    2002-01-01

    The structures and energies of a Ga 5 N 5 cluster have been calculated using a full-potential linear-muffin-tin-orbital (FP-LMTO) method, combined with molecular dynamics technique. Twenty-four structures for a Ga 5 N 5 cluster have been obtained. The most stable structure is a C 1 planar structure with a N 3 subunit. The Ga 5 N 5 clusters show a preference for a N 3 subunit, revealing the same behavior as in the Ga 3 N 3 and Ga 4 N 4 clusters. The existence of strong N-N bonds dominates the structure of a Ga 5 N 5 cluster. Through the calculation of the density of states we found that the most stable structure of Ga 5 N 5 clusters presented semiconductor-like properties

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

    International Nuclear Information System (INIS)

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

    1989-04-01

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

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

    KAUST Repository

    Cui, Xuefeng; Gao, Xin

    2016-01-01

    The protein structure classification problem, which is to assign a protein structure to a cluster of similar proteins, is one of the most fundamental problems in the construction and application of the protein structure space. Early manually curated

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

    Science.gov (United States)

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

    1992-10-01

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

  15. A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics

    International Nuclear Information System (INIS)

    Xu, Ye; Getman, Rachel B; Shelton, William Allison Jr.; Schneider, William F

    2008-01-01

    As catalysis research strives toward designing structurally and functionally well-defined catalytic centers containing as few active metal atoms as possible, the importance of understanding the reactivity of small metal clusters, and in particular of systematic comparisons of reaction types and cluster sizes, has grown concomitantly. Here we report density functional theory calculations (GGA-PW91) that probe the relationship between particle size, intermediate structures, and energetics of CO and NO oxidation by molecular and atomic oxygen on Ptx clusters (x = 1-5 and 10). The preferred structures, charge distributions, vibrational spectra, and energetics are systematically examined for oxygen (O2, 2O, and O), CO, CO2, NO, and NO2, for CO/NO co-adsorbed with O2, 2O, and O, and for CO2/NO2 co-adsorbed with O. The binding energies of oxygen, CO, NO, and the oxidation products CO2 and NO2 are all markedly enhanced on Ptx compared to Pt(111), and they trend toward the Pt(111) levels as cluster size increases. Because of the strong interaction of both the reactants and products with the Ptx clusters, deep energy sinks develop on the potential energy surfaces of the respective oxidation processes, indicating worse reaction energetics than on Pt(111). Thus the smallest Pt clusters are less effective for catalyzing CO and NO oxidation in their original state than bulk Pt. Our results further suggests that oxidation by molecular O2 is thermodynamically more facile than oxidation by atomic O on Ptx. Conditions and applications in which the Ptx clusters may be effective catalysts are discussed

  16. Tight-binding study of the structural and magnetic properties of vanadium clusters

    International Nuclear Information System (INIS)

    Zhao Jijun; Lain, K.D.

    1995-01-01

    The structural and magnetic properties of small vanadium clusters are studied in the framework of tight-binding theory. According to parameters of the cluster dimer and bulk solid, we developed a tight-binding interatomic potential and calculated the bonding energies for the different possible structures to determine the ground state atomic configurations of the small vanadium clusters. The theoretical bonding energies for the vanadium clusters agree with the experiment much better than the simple droplet model. However, the calculated values for the clusters of odd atomic number are somewhat higher than the measured ones, corresponding to the pair occupation of delocalized 4s 1 electrons. Based on the optimized geometries, we study the magnetic properties of these clusters through a parametrized Hubbard Hamiltonian. We find the small V clusters of ground-state structures exhibit antiferromagnetic behavior while the alignment of local moments in the clusters with the unoptimized structures may show either ferromagnetic or antiferromagnetic characteristics. The average magnetic moments of the clusters decrease nonmonotonically as cluster size increases and the theoretical results are consistent with the upper limits obtained from a recent experiment. (orig.)

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

    International Nuclear Information System (INIS)

    Kumar, V.

    1994-06-01

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

  18. Voting-based consensus clustering for combining multiple clusterings of chemical structures

    Directory of Open Access Journals (Sweden)

    Saeed Faisal

    2012-12-01

    Full Text Available Abstract Background Although many consensus clustering methods have been successfully used for combining multiple classifiers in many areas such as machine learning, applied statistics, pattern recognition and bioinformatics, few consensus clustering methods have been applied for combining multiple clusterings of chemical structures. It is known that any individual clustering method will not always give the best results for all types of applications. So, in this paper, three voting and graph-based consensus clusterings were used for combining multiple clusterings of chemical structures to enhance the ability of separating biologically active molecules from inactive ones in each cluster. Results The cumulative voting-based aggregation algorithm (CVAA, cluster-based similarity partitioning algorithm (CSPA and hyper-graph partitioning algorithm (HGPA were examined. The F-measure and Quality Partition Index method (QPI were used to evaluate the clusterings and the results were compared to the Ward’s clustering method. The MDL Drug Data Report (MDDR dataset was used for experiments and was represented by two 2D fingerprints, ALOGP and ECFP_4. The performance of voting-based consensus clustering method outperformed the Ward’s method using F-measure and QPI method for both ALOGP and ECFP_4 fingerprints, while the graph-based consensus clustering methods outperformed the Ward’s method only for ALOGP using QPI. The Jaccard and Euclidean distance measures were the methods of choice to generate the ensembles, which give the highest values for both criteria. Conclusions The results of the experiments show that consensus clustering methods can improve the effectiveness of chemical structures clusterings. The cumulative voting-based aggregation algorithm (CVAA was the method of choice among consensus clustering methods.

  19. Van der Waals coefficients for alkali metal clusters and their size

    Indian Academy of Sciences (India)

    In this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waals coefficients 6 and 8 of alkali metal clusters of various sizes including very large clusters. Such calculations become computationally very demanding in the orbital-based Kohn-Sham formalism, ...

  20. Micron-size hydrogen cluster target for laser-driven proton acceleration

    Science.gov (United States)

    Jinno, S.; Kanasaki, M.; Uno, M.; Matsui, R.; Uesaka, M.; Kishimoto, Y.; Fukuda, Y.

    2018-04-01

    As a new laser-driven ion acceleration technique, we proposed a way to produce impurity-free, highly reproducible, and robust proton beams exceeding 100 MeV using a Coulomb explosion of micron-size hydrogen clusters. In this study, micron-size hydrogen clusters were generated by expanding the cooled high-pressure hydrogen gas into a vacuum via a conical nozzle connected to a solenoid valve cooled by a mechanical cryostat. The size distributions of the hydrogen clusters were evaluated by measuring the angular distribution of laser light scattered from the clusters. The data were analyzed mathematically based on the Mie scattering theory combined with the Tikhonov regularization method. The maximum size of the hydrogen cluster at 25 K and 6 MPa in the stagnation state was recognized to be 2.15 ± 0.10 μm. The mean cluster size decreased with increasing temperature, and was found to be much larger than that given by Hagena’s formula. This discrepancy suggests that the micron-size hydrogen clusters were formed by the atomization (spallation) of the liquid or supercritical fluid phase of hydrogen. In addition, the density profiles of the gas phase were evaluated for 25 to 80 K at 6 MPa using a Nomarski interferometer. Based on the measurement results and the equation of state for hydrogen, the cluster mass fraction was obtained. 3D particles-in-cell (PIC) simulations concerning the interaction processes of micron-size hydrogen clusters with high power laser pulses predicted the generation of protons exceeding 100 MeV and accelerating in a laser propagation direction via an anisotropic Coulomb explosion mechanism, thus demonstrating a future candidate in laser-driven proton sources for upcoming multi-petawatt lasers.

  1. Chemistry and kinetics of size-selected cobalt cluster cations at thermal energies. I. Reactions with CO

    Science.gov (United States)

    Guo, B. C.; Kerns, K. P.; Castleman, A. W., Jr.

    1992-06-01

    The chemistry and kinetics of size-selected Co+n cluster-ion (n=2-8) reactions with CO are studied using a selected ion drift tube affixed with a laser vaporization source operated under well-defined thermal conditions. All reactions studied in the present work are found to be association reactions. Their absolute rate constants, which are determined quantitatively, are found to have a strong dependence on cluster size. Similar to the cases of reactions with many other reactants such as H2 and CH4, Co+4 and Co+5 display a higher reactivity toward the CO molecule than do clusters of neighboring size. The multiple-collision conditions employed in the present work have enabled a determination of the maximum coordination number of CO molecules bound onto each Co+n cluster. It is found that the tetramer tends to bond 12 CO molecules, the pentamer 14 CO, hexamer 16 CO, and so on. The results are interpreted in terms of Lauher's calculation and the polyhedral skeletal electron pair theory. All the measured maximum coordination numbers correlate extremely well with the predictions of these theories, except for the trimer where the measured number is one CO less than the predicted value. The good agreement between experiment and theory enables one to gain some insight into the geometric structure of the clusters. Based on the present findings, the cobalt tetramer cation is interpreted to have a tetrahedral structure, the pentamer a trigonal bipyramid, and the hexamer an octahedral structure. Other cluster structures are also discussed.

  2. Structural transition of (InSb)n clusters at n = 6-10

    Science.gov (United States)

    Lu, Qi Liang; Luo, Qi Quan; Huang, Shou Guo; Li, Yi De

    2016-10-01

    An optimization strategy combining global semi-empirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (InSb)n clusters with n = 6-10. A new structural growth pattern of the clusters was observed. The lowest energy structures of (InSb)6 and (InSb)8 were different from that of previously reported results. Competition existed between core-shell and cage-like structures of (InSb)8. The structural transition of (InSb)n clusters occurred at size n = 8-9. For (InSb)9 and (InSb)10 clusters, core-shell structure were more energetically favorable than the cage. The corresponding electronic properties were investigated.

  3. Application of a parallel genetic algorithm to the global optimization of medium-sized Au-Pd sub-nanometre clusters

    Science.gov (United States)

    Hussein, Heider A.; Demiroglu, Ilker; Johnston, Roy L.

    2018-02-01

    To contribute to the discussion of the high activity and reactivity of Au-Pd system, we have adopted the BPGA-DFT approach to study the structural and energetic properties of medium-sized Au-Pd sub-nanometre clusters with 11-18 atoms. We have examined the structural behaviour and stability as a function of cluster size and composition. The study suggests 2D-3D crossover points for pure Au clusters at 14 and 16 atoms, whereas pure Pd clusters are all found to be 3D. For Au-Pd nanoalloys, the role of cluster size and the influence of doping were found to be extensive and non-monotonic in altering cluster structures. Various stability criteria (e.g. binding energies, second differences in energy, and mixing energies) are used to evaluate the energetics, structures, and tendency of segregation in sub-nanometre Au-Pd clusters. HOMO-LUMO gaps were calculated to give additional information on cluster stability and a systematic homotop search was used to evaluate the energies of the generated global minima of mono-substituted clusters and the preferred doping sites, as well as confirming the validity of the BPGA-DFT approach.

  4. Spectral properties and lattice-size dependences in cluster algorithms

    OpenAIRE

    Kerler, W.

    1993-01-01

    Simulation results of Ising systems for several update rules, observables, and dimensions are analyzed. The lattice-size dependence is discussed for the autocorrelation times and for the weights of eigenvalues, giving fit results in the case of power laws. Implications of spectral properties are pointed out and the behavior of a particular observable not governed by detailed balance is explained.

  5. The three-cluster structures in 7Li

    International Nuclear Information System (INIS)

    Beck, R.; Krivec, R.; Mihailovic, M.V.; Kernforschungszentrum Karlsruhe G.m.b.H.

    1981-01-01

    A cluster model for the description of light nuclei is investigated which includes the interplay of three-cluster structures with the two-cluster ones and allows molecule-like vibrations of clusters. It is applied to the nucleus 7 Li in order to study the influence of the trhee-cluster structures of the type ( 4 He- 2 H-n) on the low-lying states previously described by two-cluster structures ( 4 He- 3 H) and ( 6 Li-n). An effective central interaction is used in the calculation. The structure of the nucleus 7 Li is described by the two-cluster configuration ( 4 He- 3 H) and the three-cluster configurations ( 4 He- 2 H(Isub(d))-n), with Isub(d) = 0, 1, and the total spin I = 1/2, 3/2. In the wave function of three-cluster structure the pair of values L 1 = 0, L 2 = 1 only is included. The effective nuclear potential V2 of Volkov is used in the calculation. The energy of the ground state described by a single configuration of the two-cluster structure ( 4 He- 3 H) is lowered by 0.66 MeV when this configuration is coupled to two three-cluster configurations and the molecule-like vibration is allowed through solving the Hill-Wheeler equation. Both mechanism have approximately equal effects. The ground-state energy (-38.14 MeV) is 0.3 MeV lower than in the model which describes the 7 Li by a superposition of two-cluster structures ( 4 He- 3 H) and ( 6 Li-n). (orig./HSI)

  6. Quantum cluster algebra structures on quantum nilpotent algebras

    CERN Document Server

    Goodearl, K R

    2017-01-01

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

  7. Electron impact ionization of size selected hydrogen clusters (H2)N: ion fragment and neutral size distributions.

    Science.gov (United States)

    Kornilov, Oleg; Toennies, J Peter

    2008-05-21

    Clusters consisting of normal H2 molecules, produced in a free jet expansion, are size selected by diffraction from a transmission nanograting prior to electron impact ionization. For each neutral cluster (H2)(N) (N=2-40), the relative intensities of the ion fragments Hn+ are measured with a mass spectrometer. H3+ is found to be the most abundant fragment up to N=17. With a further increase in N, the abundances of H3+, H5+, H7+, and H9+ first increase and, after passing through a maximum, approach each other. At N=40, they are about the same and more than a factor of 2 and 3 larger than for H11+ and H13+, respectively. For a given neutral cluster size, the intensities of the ion fragments follow a Poisson distribution. The fragmentation probabilities are used to determine the neutral cluster size distribution produced in the expansion at a source temperature of 30.1 K and a source pressure of 1.50 bar. The distribution shows no clear evidence of a magic number N=13 as predicted by theory and found in experiments with pure para-H2 clusters. The ion fragment distributions are also used to extract information on the internal energy distribution of the H3+ ions produced in the reaction H2+ + H2-->H3+ +H, which is initiated upon ionization of the cluster. The internal energy is assumed to be rapidly equilibrated and to determine the number of molecules subsequently evaporated. The internal energy distribution found in this way is in good agreement with data obtained in an earlier independent merged beam scattering experiment.

  8. Metal oxide/polyaniline nanocomposites: Cluster size and ...

    Indian Academy of Sciences (India)

    Wintec

    Metal oxide/polyaniline nanocomposites; structural properties; magnetic properties. 1. Introduction ... The powder obtained was ground in a motor and pestle, sonicated in ... Figure 1. XRD of (a) iron oxide nanoparticles and (b) iron oxide/PANI (1 : 0⋅4) composite. .... shape of the particles and the anisotropy energy, as also.

  9. An imbalance in cluster sizes does not lead to notable loss of power in cross-sectional, stepped-wedge cluster randomised trials with a continuous outcome.

    Science.gov (United States)

    Kristunas, Caroline A; Smith, Karen L; Gray, Laura J

    2017-03-07

    The current methodology for sample size calculations for stepped-wedge cluster randomised trials (SW-CRTs) is based on the assumption of equal cluster sizes. However, as is often the case in cluster randomised trials (CRTs), the clusters in SW-CRTs are likely to vary in size, which in other designs of CRT leads to a reduction in power. The effect of an imbalance in cluster size on the power of SW-CRTs has not previously been reported, nor what an appropriate adjustment to the sample size calculation should be to allow for any imbalance. We aimed to assess the impact of an imbalance in cluster size on the power of a cross-sectional SW-CRT and recommend a method for calculating the sample size of a SW-CRT when there is an imbalance in cluster size. The effect of varying degrees of imbalance in cluster size on the power of SW-CRTs was investigated using simulations. The sample size was calculated using both the standard method and two proposed adjusted design effects (DEs), based on those suggested for CRTs with unequal cluster sizes. The data were analysed using generalised estimating equations with an exchangeable correlation matrix and robust standard errors. An imbalance in cluster size was not found to have a notable effect on the power of SW-CRTs. The two proposed adjusted DEs resulted in trials that were generally considerably over-powered. We recommend that the standard method of sample size calculation for SW-CRTs be used, provided that the assumptions of the method hold. However, it would be beneficial to investigate, through simulation, what effect the maximum likely amount of inequality in cluster sizes would be on the power of the trial and whether any inflation of the sample size would be required.

  10. Lack of Dependence of the Sizes of the Mesoscopic Protein Clusters on Electrostatics.

    Science.gov (United States)

    Vorontsova, Maria A; Chan, Ho Yin; Lubchenko, Vassiliy; Vekilov, Peter G

    2015-11-03

    Protein-rich clusters of steady submicron size and narrow size distribution exist in protein solutions in apparent violation of the classical laws of phase equilibrium. Even though they contain a minor fraction of the total protein, evidence suggests that they may serve as essential precursors for the nucleation of ordered solids such as crystals, sickle-cell hemoglobin polymers, and amyloid fibrils. The cluster formation mechanism remains elusive. We use the highly basic protein lysozyme at nearly neutral and lower pH as a model and explore the response of the cluster population to the electrostatic forces, which govern numerous biophysical phenomena, including crystallization and fibrillization. We tune the strength of intermolecular electrostatic forces by varying the solution ionic strength I and pH and find that despite the weaker repulsion at higher I and pH, the cluster size remains constant. Cluster responses to the presence of urea and ethanol demonstrate that cluster formation is controlled by hydrophobic interactions between the peptide backbones, exposed to the solvent after partial protein unfolding that may lead to transient protein oligomers. These findings reveal that the mechanism of the mesoscopic clusters is fundamentally different from those underlying the two main classes of ordered protein solid phases, crystals and amyloid fibrils, and partial unfolding of the protein chain may play a significant role. Copyright © 2015 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  11. Observation of propane cluster size distributions during nucleation and growth in a Laval expansion

    Energy Technology Data Exchange (ETDEWEB)

    Ferreiro, Jorge J.; Chakrabarty, Satrajit; Schläppi, Bernhard; Signorell, Ruth [Laboratory of Physical Chemistry, ETH Zürich, Vladimir-Prelog Weg 2, CH-8093 Zürich (Switzerland)

    2016-12-07

    We report on molecular-level studies of the condensation of propane gas and propane/ethane gas mixtures in the uniform (constant pressure and temperature) postnozzle flow of Laval expansions using soft single-photon ionization by vacuum ultraviolet light and mass spectrometric detection. The whole process, from the nucleation to the growth to molecular aggregates of sizes of several nanometers (∼5 nm), can be monitored at the molecular level with high time-resolution (∼3 μs) for a broad range of pressures and temperatures. For each time, pressure, and temperature, a whole mass spectrum is recorded, which allows one to determine the critical cluster size range for nucleation as well as the kinetics and mechanisms of cluster-size specific growth. The detailed information about the size, composition, and population of individual molecular clusters upon condensation provides unique experimental data for comparison with future molecular-level simulations.

  12. THE SIZE DIFFERENCE BETWEEN RED AND BLUE GLOBULAR CLUSTERS IS NOT DUE TO PROJECTION EFFECTS

    International Nuclear Information System (INIS)

    Webb, Jeremy J.; Harris, William E.; Sills, Alison

    2012-01-01

    Metal-rich (red) globular clusters in massive galaxies are, on average, smaller than metal-poor (blue) globular clusters. One of the possible explanations for this phenomenon is that the two populations of clusters have different spatial distributions. We test this idea by comparing clusters observed in unusually deep, high signal-to-noise images of M87 with a simulated globular cluster population in which the red and blue clusters have different spatial distributions, matching the observations. We compare the overall distribution of cluster effective radii as well as the relationship between effective radius and galactocentric distance for both the observed and simulated red and blue sub-populations. We find that the different spatial distributions does not produce a significant size difference between the red and blue sub-populations as a whole or at a given galactocentric distance. These results suggest that the size difference between red and blue globular clusters is likely due to differences during formation or later evolution.

  13. The Size Difference between Red and Blue Globular Clusters is not due to Projection Effects

    Science.gov (United States)

    Webb, Jeremy J.; Harris, William E.; Sills, Alison

    2012-11-01

    Metal-rich (red) globular clusters in massive galaxies are, on average, smaller than metal-poor (blue) globular clusters. One of the possible explanations for this phenomenon is that the two populations of clusters have different spatial distributions. We test this idea by comparing clusters observed in unusually deep, high signal-to-noise images of M87 with a simulated globular cluster population in which the red and blue clusters have different spatial distributions, matching the observations. We compare the overall distribution of cluster effective radii as well as the relationship between effective radius and galactocentric distance for both the observed and simulated red and blue sub-populations. We find that the different spatial distributions does not produce a significant size difference between the red and blue sub-populations as a whole or at a given galactocentric distance. These results suggest that the size difference between red and blue globular clusters is likely due to differences during formation or later evolution.

  14. Fragmentation mechanism reflecting the cluster structure of {sup 19}B

    Energy Technology Data Exchange (ETDEWEB)

    Takemoto, H.; Horiuchi, H. [Kyoto Univ., Dept. of Physics, Kyoto (Japan); Ono, A.

    1999-08-01

    Clustering structure of neutron dripline nucleus {sup 19}B which was predicted theoritically is investigated by studying the fragmentation reaction of {sup 19}B. We compare {sup 19}B fragmentation with {sup 13}B fragmentation in {sup 19}B + {sup 14}N and {sup 13}B + {sup 14}N reactions by using antisymmetrized molecular dynamics, where {sup 13}B has no clustering feature in its structure. We find that the cluster structure of the {sup 19}B nucleus is reflected in its fragmentation as the simultaneous production of He and Li isotopes. Furthermore we investigate the dependence of the cluster decay of {sup 19}B on the incident energy, and find that the cluster structure of {sup 19}B in its ground state is more reflected in lower incident-energy reactions. (author)

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

    International Nuclear Information System (INIS)

    Taniguchi, Yasutaka; Horiuchi, Hisashi; Kimura, Masaaki

    2006-01-01

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

  16. The clustered nucleus-cluster structures in stable and unstable nuclei

    International Nuclear Information System (INIS)

    Freer, Martin

    2007-01-01

    The subject of clustering has a lineage which runs throughout the history of nuclear physics. Its attraction is the simplification of the often uncorrelated behaviour of independent particles to organized and coherent quasi-crystalline structures. In this review the ideas behind the development of clustering in light nuclei are investigated, mostly from the stand-point of the harmonic oscillator framework. This allows a unifying description of alpha-conjugate and neutron-rich nuclei, alike. More sophisticated models of clusters are explored, such as antisymmetrized molecular dynamics. A number of contemporary topics in clustering are touched upon; the 3α-cluster state in 12 C, nuclear molecules and clustering at the drip-line. Finally, an understanding of the 12 C+ 12 C resonances in 24 Mg, within the framework of the theoretical ideas developed in the review, is presented

  17. Determination of the structures of small gold clusters on stepped magnesia by density functional calculations.

    Science.gov (United States)

    Damianos, Konstantina; Ferrando, Riccardo

    2012-02-21

    The structural modifications of small supported gold clusters caused by realistic surface defects (steps) in the MgO(001) support are investigated by computational methods. The most stable gold cluster structures on a stepped MgO(001) surface are searched for in the size range up to 24 Au atoms, and locally optimized by density-functional calculations. Several structural motifs are found within energy differences of 1 eV: inclined leaflets, arched leaflets, pyramidal hollow cages and compact structures. We show that the interaction with the step clearly modifies the structures with respect to adsorption on the flat defect-free surface. We find that leaflet structures clearly dominate for smaller sizes. These leaflets are either inclined and quasi-horizontal, or arched, at variance with the case of the flat surface in which vertical leaflets prevail. With increasing cluster size pyramidal hollow cages begin to compete against leaflet structures. Cage structures become more and more favourable as size increases. The only exception is size 20, at which the tetrahedron is found as the most stable isomer. This tetrahedron is however quite distorted. The comparison of two different exchange-correlation functionals (Perdew-Burke-Ernzerhof and local density approximation) show the same qualitative trends. This journal is © The Royal Society of Chemistry 2012

  18. Structure and Spectrum of Dust Coulomb Clusters

    International Nuclear Information System (INIS)

    Cheung, F.M.H.; Ford, C.; Barkby, S.; Samarian, A.A.; Vladimirov, S.V.

    2005-01-01

    In our study, the dynamics of Coulomb cluster systems were simulated for different number of particles. The spectra of energy states of dust Coulomb clusters corresponding to various packing sequences were obtained. The broadening of the spectrum due to inter-ring twist was discovered. It was found that the inter-ring twist will lead to a change in the energy spectrum of Coulomb cluster. This change was accompanied by a distortion of stable shells such that particles are able to compensate for any additional Coulomb energy (owing to the inter-ring twist) by further reducing their radial distance as much as possible. The overall effect is a change in the shape of the outer-shell from circular to elliptical

  19. Magnetron sputtering cluster apparatus for formation and deposition of size-selected metal nanoparticles

    DEFF Research Database (Denmark)

    Hanif, Muhammad; Popok, Vladimir

    2015-01-01

    selection is achieved using an electrostatic quadrupole mass selector. The deposited silver clusters are studied using atomic force microscopy. The height distributions show typical relative standard size deviation of 9-13% for given sizes in the range between 5-23 nm. Thus, the apparatus demonstrates good...... capability in formation of supported size-selected metal nanoparticles with controllable coverage for various practical applications....

  20. Arrays of Size-Selected Metal Nanoparticles Formed by Cluster Ion Beam Technique

    DEFF Research Database (Denmark)

    Ceynowa, F. A.; Chirumamilla, Manohar; Zenin, Volodymyr

    2018-01-01

    Deposition of size-selected copper and silver nanoparticles (NPs) on polymers using cluster beam technique is studied. It is shown that ratio of particle embedment in the film can be controlled by simple thermal annealing. Combining electron beam lithography, cluster beam deposition, and heat...... with required configurations which can be applied for wave-guiding, resonators, in sensor technologies, and surface enhanced Raman scattering....

  1. The role of micro size computing clusters for small physics groups

    International Nuclear Information System (INIS)

    Shevel, A Y

    2014-01-01

    A small physics group (3-15 persons) might use a number of computing facilities for the analysis/simulation, developing/testing, teaching. It is discussed different types of computing facilities: collaboration computing facilities, group local computing cluster (including colocation), cloud computing. The author discuss the growing variety of different computing options for small groups and does emphasize the role of the group owned computing cluster of micro size.

  2. Stability analysis and structural rules of titanium dioxide clusters (TiO2)n with n = 1-9

    International Nuclear Information System (INIS)

    Zhang Weiwei; Han Ye; Yao Shuyu; Sun Haiqing

    2011-01-01

    Highlights: · We investigated the structure and stability of (TiO 2 ) n clusters with n = 1-9. · Some initial structures are introduced and proved to be the real global minimum. · We summarized the structural rules for small (TiO 2 ) n clusters. · The bonding features for the energy increment or decrement of the clusters are investigated. · A general shift of stability and reactivity with size for (TiO 2 ) n clusters. - Abstract: Atomic clusters have been considered as models for fundamental mechanistic insight into complex surfaces and catalysts. The structure and stability of (TiO 2 ) n clusters with n = 1-9 are investigated using the b3lyp hybrid density functional method in this paper. Some of the clusters are proposed initially and proved to be the real global minima. The stability and band gap of the clusters as a function of size are also investigated. The structural rules of the clusters are first summarized. The lowest-lying (TiO 2 ) n isomers tend to form some compact rather than quasi-linear or circular structures. The oxygen atom in 4-fold coordination and the titanium atom in 4-fold coordination favor the cluster stability. The 5-fold coordinated Ti-atom, the Ti-Ti bond and the terminal Ti-O bond lead to stability penalty for the clusters. No evidence for a regular variation in stability or reactivity with size of the clusters has shown. The structural rules can serve as guiding factors for formation research and structure design of (TiO 2 ) n and other transition metal oxide clusters.

  3. Structure and properties of small sodium clusters

    DEFF Research Database (Denmark)

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

    2002-01-01

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

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

    International Nuclear Information System (INIS)

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

    2015-01-01

    Modern concepts of the structure and properties of atomic gold clusters protected by thiolate, selenolate, phosphine and phenylacetylene ligands are analyzed. Within the framework of the superatom theory, the 'divide and protect' approach and the structure rule, the stability and composition of a cluster are determined by the structure of the cluster core, the type of ligands and the total number of valence electrons. Methods of selective synthesis of gold clusters in solution and on the surface of inorganic composites based, in particular, on the reaction of Au n with RS, RSe, PhC≡C, Hal ligands or functional groups of proteins, on stabilization of clusters in cavities of the α-, β and γ-cyclodextrin molecules (Au 15 and Au 25 ) and on anchorage to a support surface (Au 25 /SiO 2 , Au 20 /C, Au 10 /FeO x ) are reviewed. Problems in this field are also discussed. Among the methods for cluster structure prediction, particular attention is given to the theoretical approaches based on the density functional theory (DFT). The structures of a number of synthesized clusters are described using the results obtained by X-ray diffraction analysis and DFT calculations. A possible mechanism of formation of the SR(AuSR) n 'staple' units in the cluster shell is proposed. The structure and properties of bimetallic clusters M x Au n L m (M=Pd, Pt, Ag, Cu) are discussed. The Pd or Pt atom is located at the centre of the cluster, whereas Ag and Cu atoms form bimetallic compounds in which the heteroatom is located on the surface of the cluster core or in the 'staple' units. The optical properties, fluorescence and luminescence of ligand-protected gold clusters originate from the quantum effects of the Au atoms in the cluster core and in the oligomeric SR(AuSR) x units in the cluster shell. Homogeneous and heterogeneous reactions catalyzed by atomic gold clusters are discussed in the context of the reaction mechanism and the nature of the active

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

    Science.gov (United States)

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

    2015-11-01

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

  6. Poly(methyl methacrylate) Composites with Size-selected Silver Nanoparticles Fabricated Using Cluster Beam Technique

    DEFF Research Database (Denmark)

    Muhammad, Hanif; Juluri, Raghavendra R.; Chirumamilla, Manohar

    2016-01-01

    based on cluster beam technique allowing the formation of monocrystalline size-selected silver nanoparticles with a ±5–7% precision of diameter and controllable embedment into poly (methyl methacrylate). It is shown that the soft-landed silver clusters preserve almost spherical shape with a slight...... tendency to flattening upon impact. By controlling the polymer hardness (from viscous to soft state) prior the cluster deposition and annealing conditions after the deposition the degree of immersion of the nanoparticles into polymer can be tuned, thus, making it possible to create composites with either...

  7. Desorption of large molecules with light-element clusters: Effects of cluster size and substrate nature

    Energy Technology Data Exchange (ETDEWEB)

    Delcorte, Arnaud, E-mail: arnaud.delcorte@uclouvain.be [Institute of Condensed Matter and Nanosciences - Bio and Soft Matter, Universite catholique de Louvain, Croix du Sud, 1 bte 3, B-1348 Louvain-la-Neuve (Belgium); Garrison, Barbara J. [Department of Chemistry, Penn State University, University Park, PA 16802 (United States)

    2011-07-15

    This contribution focuses on the conditions required to desorb a large hydrocarbon molecule using light-element clusters. The test molecule is a 7.5 kDa coil of polystyrene (PS61). Several projectiles are compared, from C{sub 60} to 110 kDa organic droplets and two substrates are used, amorphous polyethylene and mono-crystalline gold. Different aiming points and incidence angles are examined. Under specific conditions, 10 keV nanodrops can desorb PS61 intact from a gold substrate and from a soft polyethylene substrate. The prevalent mechanism for the desorption of intact and 'cold' molecules is one in which the molecules are washed away by the projectile constituents and entrained in their flux, with an emission angle close to {approx}70 deg. The effects of the different parameters on the dynamics and the underlying physics are discussed in detail and the predictions of the model are compared with other published studies.

  8. Desorption of large molecules with light-element clusters: Effects of cluster size and substrate nature

    International Nuclear Information System (INIS)

    Delcorte, Arnaud; Garrison, Barbara J.

    2011-01-01

    This contribution focuses on the conditions required to desorb a large hydrocarbon molecule using light-element clusters. The test molecule is a 7.5 kDa coil of polystyrene (PS61). Several projectiles are compared, from C 60 to 110 kDa organic droplets and two substrates are used, amorphous polyethylene and mono-crystalline gold. Different aiming points and incidence angles are examined. Under specific conditions, 10 keV nanodrops can desorb PS61 intact from a gold substrate and from a soft polyethylene substrate. The prevalent mechanism for the desorption of intact and 'cold' molecules is one in which the molecules are washed away by the projectile constituents and entrained in their flux, with an emission angle close to ∼70 deg. The effects of the different parameters on the dynamics and the underlying physics are discussed in detail and the predictions of the model are compared with other published studies.

  9. Ab initio study of the structural, magnetic, and electronic properties of copper and silver clusters and their alloys with one palladium atom

    Directory of Open Access Journals (Sweden)

    S. J Hashemifar

    2015-01-01

    Full Text Available In this paper, the structural, magnetic, and electronic properties of two- to nine-atom copper and silver clusters and their alloys with one palladium atom are investigated by using full-potential all-electron density functional computations. After calculating minimized energy of several structural isomers of every nanocluster, it is argued that the small size nanoclusters (up to size of 6, ‎ prefer planar structures, while by increasing size a 2D-3D structural transformation is observed. The structural transformation of pure and copper-palladium clusters occurs in the size of seven and that of silver-palladium cluster in happens at the size of six. The calculated second difference and dissociation energies confirm that the two- and eight- atom pure clusters and three- and seven- atom alloyed clusters are magic clusters. The electronic and magnetic properties of stable isomers are calculated and considered after applying many body based GW correction.

  10. Cluster size statistic and cluster mass statistic: two novel methods for identifying changes in functional connectivity between groups or conditions.

    Science.gov (United States)

    Ing, Alex; Schwarzbauer, Christian

    2014-01-01

    Functional connectivity has become an increasingly important area of research in recent years. At a typical spatial resolution, approximately 300 million connections link each voxel in the brain with every other. This pattern of connectivity is known as the functional connectome. Connectivity is often compared between experimental groups and conditions. Standard methods used to control the type 1 error rate are likely to be insensitive when comparisons are carried out across the whole connectome, due to the huge number of statistical tests involved. To address this problem, two new cluster based methods--the cluster size statistic (CSS) and cluster mass statistic (CMS)--are introduced to control the family wise error rate across all connectivity values. These methods operate within a statistical framework similar to the cluster based methods used in conventional task based fMRI. Both methods are data driven, permutation based and require minimal statistical assumptions. Here, the performance of each procedure is evaluated in a receiver operator characteristic (ROC) analysis, utilising a simulated dataset. The relative sensitivity of each method is also tested on real data: BOLD (blood oxygen level dependent) fMRI scans were carried out on twelve subjects under normal conditions and during the hypercapnic state (induced through the inhalation of 6% CO2 in 21% O2 and 73%N2). Both CSS and CMS detected significant changes in connectivity between normal and hypercapnic states. A family wise error correction carried out at the individual connection level exhibited no significant changes in connectivity.

  11. Cluster structure of 20Ne and 40Ca

    International Nuclear Information System (INIS)

    Taniguchi, Yasutaka

    2004-01-01

    A d-constraint for calculating the wave functions of various kinds of configurations of cluster structure and optimizing the inside wave functions of the cluster was developed. The wave functions of various kinds of cluster structures were calculated by constraining and energy variation of the antisymmetrized molecular dynamics wave functions. The cluster structure of nucleus was reproduced by linear combination of the above wave functions by the generator coordinate method. By superposition of both wave functions calculated using d-constraint and β-constraint, K π =O 3 + rotation band of 20 Ne was reproduced. The excitation energies of 20 Ne were calculated. The result of calculation energies of α- 36 Ar structure of 40 Ca are higher values than expected them. Framework, AMD wave function, constraint, calculation results and discussions are stated. (S.Y.)

  12. Chemical probes of metal cluster structure--Fe, Co, Ni, and Cu

    International Nuclear Information System (INIS)

    Parks, E.K.; Zhu, L.; Ho, J.; Riley, S.J.

    1992-01-01

    Chemical reactivity is one of the few methods currently available for investigating the geometrical structure of isolated transition metal clusters. In this paper we summarize what is currently known about the structures of clusters of four transition metals, Fe, Co, Ni, and Cu, in the size range from 13 to 180 atoms. Chemical probes used to determine structural information include reactions with H 2 (D 2 ), H 2 0, NH 3 and N 2 . Measurements at both low coverage and at saturation are discussed

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

    CERN Document Server

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

    2003-01-01

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

  14. Size-dependent valence change in small Pr, Nd, and Sm clusters isolated in solid Ar

    International Nuclear Information System (INIS)

    Luebcke, M.; Sonntag, B.; Niemann, W.; Rabe, P.

    1986-01-01

    The L/sub III/ absorption thresholds of Pr, Nd, and Sm clusters isolated in solid Ar are marked by prominent white lines. The lines ascribed to divalent and trivalent rare-earth metals are well separated in energy. From the relative intensities of these lines an average valence of the rare-earth atoms in the cluster has been determined. For dimers and trimers the average valence is close to 2, the value for free atoms. For clusters consisting of more than 20 atoms the average valence approaches 3, the value for bulk metals. In between the valence changes abruptly, indicating the existence of a critical cluster size of approximately 5 atoms for Pr and Nd and of 13 atoms for Sm

  15. Clustering coefficient and community structure of bipartite networks

    Science.gov (United States)

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

    2008-12-01

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

  16. Structured population dynamics: continuous size and discontinuous stage structures.

    Science.gov (United States)

    Buffoni, Giuseppe; Pasquali, Sara

    2007-04-01

    A nonlinear stochastic model for the dynamics of a population with either a continuous size structure or a discontinuous stage structure is formulated in the Eulerian formalism. It takes into account dispersion effects due to stochastic variability of the development process of the individuals. The discrete equations of the numerical approximation are derived, and an analysis of the existence and stability of the equilibrium states is performed. An application to a copepod population is illustrated; numerical results of Eulerian and Lagrangian models are compared.

  17. Standardized Effect Size Measures for Mediation Analysis in Cluster-Randomized Trials

    Science.gov (United States)

    Stapleton, Laura M.; Pituch, Keenan A.; Dion, Eric

    2015-01-01

    This article presents 3 standardized effect size measures to use when sharing results of an analysis of mediation of treatment effects for cluster-randomized trials. The authors discuss 3 examples of mediation analysis (upper-level mediation, cross-level mediation, and cross-level mediation with a contextual effect) with demonstration of the…

  18. Preliminary Cluster Size and Efficiencies results of CMS RPC at GIF++

    CERN Document Server

    Gonzalez Blanco Gonzalez, Genoveva

    2016-01-01

    A brief description and first preliminary results of the Efficiencies and Cluster Size measurements of the CMS Resistive Plate Chambers, will be presented inside the Gamma Irradiation Facility GIF++ at CERN. Preliminary studies that sets the base performance measurements of CMS RPC for starting aging studies.

  19. A simple sample size formula for analysis of covariance in cluster randomized trials.

    NARCIS (Netherlands)

    Teerenstra, S.; Eldridge, S.; Graff, M.J.; Hoop, E. de; Borm, G.F.

    2012-01-01

    For cluster randomized trials with a continuous outcome, the sample size is often calculated as if an analysis of the outcomes at the end of the treatment period (follow-up scores) would be performed. However, often a baseline measurement of the outcome is available or feasible to obtain. An

  20. Finite size effects in the evaporation rate of 3He clusters

    International Nuclear Information System (INIS)

    Guirao, A.; Pi, M.; Barranco, M.

    1991-01-01

    We have computed the density of states and the evaporation rate of 3 He clusters, paying special attention to finite size effects which modify the 3 He level density parameter and chemical potential from their bulk values. Ready-to-use liquid-drop expansions of these quantities are given. (orig.)

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

    International Nuclear Information System (INIS)

    Wu, Xia; He, Chengdong

    2012-01-01

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

  2. Analysis of the Structures and Properties of (GaSb)n (n = 4-9) Clusters through Density Functional Theory.

    Science.gov (United States)

    Lu, Qi Liang; Luo, Qi Quan; Huang, Shou Guo; Li, Yi De; Wan, Jian Guo

    2016-07-07

    An optimization strategy combining global semiempirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (GaSb)n clusters up to n = 9. The growth pattern of the clusters differed from those of previously reported group III-V binary clusters. A cagelike configuration was found for cluster sizes n ≤ 7. The structure of (GaSb)6 deviated from that of other III-V clusters. Competition existed between core-shell and hollow cage structures of (GaSb)7. Novel noncagelike structures were energetically preferred over the cages for the (GaSb)8 and (GaSb)9 clusters. Electronic properties, such as vertical ionization potential, adiabatic electron affinities, HOMO-LUMO gaps, and average on-site charges on Ga or Sb atoms, as well as binding energies, were computed.

  3. Selection of the Maximum Spatial Cluster Size of the Spatial Scan Statistic by Using the Maximum Clustering Set-Proportion Statistic.

    Science.gov (United States)

    Ma, Yue; Yin, Fei; Zhang, Tao; Zhou, Xiaohua Andrew; Li, Xiaosong

    2016-01-01

    Spatial scan statistics are widely used in various fields. The performance of these statistics is influenced by parameters, such as maximum spatial cluster size, and can be improved by parameter selection using performance measures. Current performance measures are based on the presence of clusters and are thus inapplicable to data sets without known clusters. In this work, we propose a novel overall performance measure called maximum clustering set-proportion (MCS-P), which is based on the likelihood of the union of detected clusters and the applied dataset. MCS-P was compared with existing performance measures in a simulation study to select the maximum spatial cluster size. Results of other performance measures, such as sensitivity and misclassification, suggest that the spatial scan statistic achieves accurate results in most scenarios with the maximum spatial cluster sizes selected using MCS-P. Given that previously known clusters are not required in the proposed strategy, selection of the optimal maximum cluster size with MCS-P can improve the performance of the scan statistic in applications without identified clusters.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-04-24

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

  5. Properties of ammonium ion-water clusters: analyses of structure evolution, noncovalent interactions, and temperature and humidity effects.

    Science.gov (United States)

    Pei, Shi-Tu; Jiang, Shuai; Liu, Yi-Rong; Huang, Teng; Xu, Kang-Ming; Wen, Hui; Zhu, Yu-Peng; Huang, Wei

    2015-03-26

    Although ammonium ion-water clusters are abundant in the biosphere, some information regarding these clusters, such as their growth route, the influence of temperature and humidity, and the concentrations of various hydrated clusters, is lacking. In this study, theoretical calculations are performed on ammonium ion-water clusters. These theoretical calculations are focused on determining the following characteristics: (1) the pattern of cluster growth; (2) the percentages of clusters of the same size at different temperatures and humidities; (3) the distributions of different isomers for the same size clusters at different temperatures; (4) the relative strengths of the noncovalent interactions for clusters of different sizes. The results suggest that the dipole moment may be very significant for the ammonium ion-water system, and some new stable isomers were found. The nucleation of ammonium ions and water molecules is favorable at low temperatures; thus, the clusters observed at high altitudes might not be present at low altitudes. High humidity can contribute to the formation of large ammonium ion-water clusters, whereas the formation of small clusters may be favorable under low-humidity conditions. The potential energy surfaces (PES) of these different sized clusters are complicated and differ according to the distribution of isomers at different temperatures. Some similar structures are observed between NH4(+)(H2O)n and M(H2O)n (where M represents an alkali metal ion or water molecule); when n = 8, the clusters begin to form the closed-cage geometry. As the cluster size increases, these interactions become progressively weaker. The successive binding energy at the DF-MP2-F12/VDZ-F12 level is better than that at the PW91PW91/6-311++G(3df, 3pd) level and is consistent with the experimentally determined values.

  6. Structure and stability of small H clusters on graphene

    DEFF Research Database (Denmark)

    Sljivancanin, Zeljko; Andersen, Mie; Hammer, Bjørk

    2011-01-01

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

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

    Science.gov (United States)

    Tohsaki, Akihiro; Itagaki, Naoyuki

    2018-01-01

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

  8. Flocculent and grand design spiral arm structure in cluster galaxies

    International Nuclear Information System (INIS)

    Elmegreen, D.M.

    1982-01-01

    A total of 829 spiral galaxies in 22 clusters having redshifts between z = 0.02 and 0.06 were classified according to the appearance of their spiral arm structures. The fraction of galaxies that have a grand design spiral structure was found to be higher among barred galaxies than among non-barred galaxies (at z = 0.02, 95 per cent of strongly barred galaxies have a grand design, compared with 67 per cent of non-barred or weakly barred galaxies). Cluster galaxies and distant non-cluster galaxies have the same fraction of grand design galaxies when resolution effects are considered. The grand design fraction among cluster galaxies is also similar to the fraction observed among nearby galaxies in binary systems and in groups. (author)

  9. Linear and nonlinear surface spectroscopy of supported size selected metal clusters and organic adsorbates

    Energy Technology Data Exchange (ETDEWEB)

    Thaemer, Martin Georg

    2012-03-08

    The spectroscopic investigation of supported size selected metal clusters over a wide wavelength range plays an important role for understanding their outstanding catalytic properties. The challenge which must be overcome to perform such measurements is the difficult detection of the weak spectroscopic signals from these samples. As a consequence, highly sensitive spectroscopic methods are applied, such as surface Cavity Ringdown Spectroscopy and surface Second Harmonic Generation Spectroscopy. The spectroscopic apparatus developed is shown to have a sensitivity which is high enough to detect sub-monolayer coverages of adsorbates on surfaces. In the measured spectra of small supported silver clusters of the sizes Ag{sub 4}2, Ag{sub 2}1, Ag{sub 9}, and Ag atoms a stepwise transition from particles with purely metallic character to particles with molecule-like properties can be observed within this size range.

  10. Probing the structure and dynamics of cage-like clusters: from water to Met-Cars

    International Nuclear Information System (INIS)

    Castleman, A.W. Jr.

    1995-01-01

    Our recent work on metal compounds led to the discovery of a new class of metal-carbon clusters which are of finite size and have specific geometry, but exhibit varying electronic character because of the different metals of which they can be comprised. We term these metallo-carbohedrenes or Met-Cars for short. This paper reviews the progress made in elucidating the structures if these two classes of clusters which seem to be quite different, but have some interesting common features involving structural considerations. (orig.)

  11. Fischer–Tropsch Synthesis at a Low Pressure on Subnanometer Cobalt Oxide Clusters: The Effect of Cluster Size and Support on Activity and Selectivity

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sungsik; Lee, Byeongdu; Seifert, Sönke; Winans, Randall E.; Vajda, Stefan

    2015-05-21

    In this study, the catalytic activity and changes in the oxidation state during the Fischer Tropsch (FT) reaction was investigated on subnanometer size-selected cobalt clusters deposited on oxide (Al2O3, MgO) and carbon-based (ultrananocrystalline diamond UNCD) supports by temperature programmed reaction (TPRx) combined with in-situ grazing-incidence X-ray absorption characterization (GIXAS). The activity and selectivity of ultrasmall cobalt clusters exhibits a very strong dependence on cluster size and support. The evolution of the oxidation state of metal cluster during the reaction reveals that metal-support interaction plays a key role in the reaction.

  12. A DFT study of arsine adsorption on palladium doped graphene: Effects of palladium cluster size

    International Nuclear Information System (INIS)

    Kunaseth, Manaschai; Mudchimo, Tanabat; Namuangruk, Supawadee; Kungwan, Nawee; Promarak, Vinich; Jungsuttiwong, Siriporn

    2016-01-01

    Graphical abstract: The relationship between charge difference and adsorption strength demonstrates that charge migration from Pd_n-SDG to AsH_x significantly enhanced adsorption strength, the Pd_6 clusters doped SDG with a steep slope is recommended as a superior adsorbent material for AsH_3 removal from gas stream. - Highlights: • Pd atom and Pd clusters bind strongly onto the defective graphene surface. • Larger size of Pd cluster adsorbs arsine and its hydrogenated products stronger. • Order of adsorption strength on Pd_n doped graphene: As > AsH > AsH_2 > > AsH_3. • Charge migration characterizes the strong adsorption of AsH_2, AsH, and As. • Pd cluster doped graphene is thermodynamically preferable for arsine removal. - Abstract: In this study, we have investigated the size effects of palladium (Pd) doped single-vacancy defective graphene (SDG) surface to the adsorption of AsH_3 and its dehydrogenated products on Pd using density functional theory calculations. Here, Pd cluster binding study revealed that Pd_6 nanocluster bound strongest to the SDG surface, while adsorption of AsH_x (x = 0–3) on the most stable Pd_n doped SDG showed that dehydrogenated arsine compounds adsorbed onto the surface stronger than the pristine AsH_3 molecule. Charge analysis revealed that considerable amount of charge migration from Pd to dehydrogenated arsine molecules after adsorption may constitute strong adsorption for dehydrogenated arsine. In addition, study of thermodynamic pathways of AsH_3 dehydrogenation on Pd_n doped SDG adsorbents indicated that Pd cluster doping on SDG adsorbent tends to be thermodynamically favorable for AsH_3 decomposition than the single-Pd atom doped SDG. Hence, our study has indicated that Pd_6 clusters doped SDG is more advantageous as adsorbent material for AsH_3 removal.

  13. The structure of rotational bands in alpha-cluster nuclei

    Directory of Open Access Journals (Sweden)

    Bijker Roelof

    2015-01-01

    Full Text Available In this contribution, I discuss an algebraic treatment of alpha-cluster nuclei based on the introduction of a spectrum generating algebra for the relative motion of the alpha-clusters. Particular attention is paid to the discrete symmetry of the geometric arrangement of the α-particles, and the consequences for the structure of the rotational bands in the 12C and 16O nuclei.

  14. Structural properties of silicon clusters: An empirical potential study

    International Nuclear Information System (INIS)

    Gong, X.G.; Zheng, Q.Q.; He Yizhen

    1993-09-01

    By using our newly proposed empirical interatomic potential for silicon, the structure and some dynamical properties of silicon cluster Si n (10 ≤ n ≤ 24) have been studied. It is found that the obtained results are close to those from ab-initio methods. From present results, we can gain a new insight into the understanding of the experimental data on the Si n clusters. (author). 20 refs, 6 figs

  15. Computational and experimental study of the cluster size distribution in MAPLE

    International Nuclear Information System (INIS)

    Leveugle, Elodie; Zhigilei, Leonid V.; Sellinger, Aaron; Fitz-Gerald, James M.

    2007-01-01

    A combined experimental and computational study is performed to investigate the origin and characteristics of the surface features observed in SEM images of thin polymer films deposited in matrix-assisted pulsed laser evaporation (MAPLE). Analysis of high-resolution SEM images of surface morphologies of the films deposited at different fluences reveals that the mass distributions of the surface features can be well described by a power-law, Y(N) ∝ N -t , with exponent -t ∼ -1.6. Molecular dynamic simulations of the MAPLE process predict a similar size distribution for large clusters observed in the ablation plume. A weak dependence of the cluster size distributions on fluence and target composition suggests that the power-law cluster size distribution may be a general characteristic of the ablation plume generated as a result of an explosive decomposition of a target region overheated above the limit of its thermodynamic stability. Based on the simulation results, we suggest that the ejection of large matrix-polymer clusters, followed by evaporation of the volatile matrix, is responsible for the formation of the surface features observed in the polymer films deposited in MAPLE experiments

  16. Risk factors associated with cluster size of Mycobacterium tuberculosis (Mtb) of different RFLP lineages in Brazil.

    Science.gov (United States)

    Peres, Renata Lyrio; Vinhas, Solange Alves; Ribeiro, Fabíola Karla Correa; Palaci, Moisés; do Prado, Thiago Nascimento; Reis-Santos, Bárbara; Zandonade, Eliana; Suffys, Philip Noel; Golub, Jonathan E; Riley, Lee W; Maciel, Ethel Leonor

    2018-02-08

    Tuberculosis (TB) transmission is influenced by patient-related risk, environment and bacteriological factors. We determined the risk factors associated with cluster size of IS6110 RFLP based genotypes of Mycobacterium tuberculosis (Mtb) isolates from Vitoria, Espirito Santo, Brazil. Cross-sectional study of new TB cases identified in the metropolitan area of Vitoria, Brazil between 2000 and 2010. Mtb isolates were genotyped by the IS6110 RFLP, spoligotyping and RD Rio . The isolates were classified according to genotype cluster sizes by three genotyping methods and associated patient epidemiologic characteristics. Regression Model was performed to identify factors associated with cluster size. Among 959 Mtb isolates, 461 (48%) cases had an isolate that belonged to an RFLP cluster, and six clusters with ten or more isolates were identified. Of the isolates spoligotyped, 448 (52%) were classified as LAM and 412 (48%) as non-LAM. Our regression model found that 6-9 isolates/RFLP cluster were more likely belong to the LAM family, having the RD Rio genotype and to be smear-positive (adjusted OR = 1.17, 95% CI 1.08-1.26; adjusted OR = 1.25, 95% CI 1.14-1.37; crude OR = 2.68, 95% IC 1.13-6.34; respectively) and living in a Serra city neighborhood decrease the risk of being in the 6-9 isolates/RFLP cluster (adjusted OR = 0.29, 95% CI, 0.10-0.84), than in the others groups. Individuals aged 21 to 30, 31 to 40 and > 50 years were less likely of belonging the 2-5 isolates/RFLP cluster than unique patterns compared to individuals cluster group (adjustment OR = 0.45, 95% CI 0.24-0.85) than unique patterns. We found that a large proportion of new TB infections in Vitoria is caused by prevalent Mtb genotypes belonging to the LAM family and RD Rio genotypes. Such information demonstrates that some genotypes are more likely to cause recent transmission. Targeting interventions such as screening in specific areas and social risk groups, should be a priority

  17. Evolution of the electronic structure and properties of neutral and charged aluminum clusters: A comprehensive analysis

    International Nuclear Information System (INIS)

    Rao, B.K.; Jena, P.

    1999-01-01

    Density-functional theory with generalized gradient approximation for the exchange-correlation potential has been used to calculate the global equilibrium geometries and electronic structure of neutral, cationic, and anionic aluminum clusters containing up to 15 atoms. The total energies of these clusters are then used to study the evolution of their binding energy, relative stability, fragmentation channels, ionization potential, and vertical and adiabatic electron affinities as a function of size. The geometries are found to undergo a structural change from two dimensional to three dimensional when the cluster contains 6 atoms. An interior atom emerges only when clusters contain 11 or more atoms. The geometrical changes are accompanied by corresponding changes in the coordination number and the electronic structure. The latter is reflected in the relative concentration of the s and p electrons of the highest occupied molecular orbital. Aluminum behaves as a monovalent atom in clusters containing less than seven atoms and as a trivalent atom in clusters containing seven or more atoms. The binding energy evolves monotonically with size, but Al 7 , Al 7 + , Al 7 - , Al 11 - , and Al 13 - exhibit greater stability than their neighbors. Although the neutral clusters do not conform to the jellium model, the enhanced stability of these charged clusters is demonstrated to be due to the electronic shell closure. The fragmentation proceeds preferably by the ejection of a single atom irrespective of the charge state of the parent clusters. While odd-atom clusters carry a magnetic moment of 1μ B as expected, clusters containing even number of atoms carry 2μ B for n≤10 and 0 ampersand hthinsp;μ B for n>10. The calculated results agree very well with all available experimental data on magnetic properties, ionization potentials, electron affinities, and fragmentation channels. The existence of isomers of Al 13 cluster provides a unique perspective on the anomaly in the

  18. Sample size calculations for cluster randomised crossover trials in Australian and New Zealand intensive care research.

    Science.gov (United States)

    Arnup, Sarah J; McKenzie, Joanne E; Pilcher, David; Bellomo, Rinaldo; Forbes, Andrew B

    2018-06-01

    The cluster randomised crossover (CRXO) design provides an opportunity to conduct randomised controlled trials to evaluate low risk interventions in the intensive care setting. Our aim is to provide a tutorial on how to perform a sample size calculation for a CRXO trial, focusing on the meaning of the elements required for the calculations, with application to intensive care trials. We use all-cause in-hospital mortality from the Australian and New Zealand Intensive Care Society Adult Patient Database clinical registry to illustrate the sample size calculations. We show sample size calculations for a two-intervention, two 12-month period, cross-sectional CRXO trial. We provide the formulae, and examples of their use, to determine the number of intensive care units required to detect a risk ratio (RR) with a designated level of power between two interventions for trials in which the elements required for sample size calculations remain constant across all ICUs (unstratified design); and in which there are distinct groups (strata) of ICUs that differ importantly in the elements required for sample size calculations (stratified design). The CRXO design markedly reduces the sample size requirement compared with the parallel-group, cluster randomised design for the example cases. The stratified design further reduces the sample size requirement compared with the unstratified design. The CRXO design enables the evaluation of routinely used interventions that can bring about small, but important, improvements in patient care in the intensive care setting.

  19. Agglomerative concentric hypersphere clustering applied to structural damage detection

    Science.gov (United States)

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

    2017-08-01

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

  20. Structure and stability of spiro-cyclic water clusters

    Indian Academy of Sciences (India)

    Administrator

    Abstract. The structure and stability of spiro-cyclic water clusters containing up to 32 water molecules have been ... due to its importance in various real life systems. 1–8. High level ... It is well-known from the crystal structure data- base that the ...

  1. Temperature- and field-induced structural transitions in magnetic colloidal clusters

    Science.gov (United States)

    Hernández-Rojas, J.; Calvo, F.

    2018-02-01

    Magnetic colloidal clusters can form chain, ring, and more compact structures depending on their size. In the present investigation we examine the combined effects of temperature and external magnetic field on these configurations by means of extensive Monte Carlo simulations and a dedicated analysis based on inherent structures. Various thermodynamical, geometric, and magnetic properties are calculated and altogether provide evidence for possibly multiple structural transitions at low external magnetic field. Temperature effects are found to overcome the ordering effect of the external field, the melted stated being associated with low magnetization and a greater compactness. Tentative phase diagrams are proposed for selected sizes.

  2. Effect of dose and size on defect engineering in carbon cluster implanted silicon wafers

    Science.gov (United States)

    Okuyama, Ryosuke; Masada, Ayumi; Shigematsu, Satoshi; Kadono, Takeshi; Hirose, Ryo; Koga, Yoshihiro; Okuda, Hidehiko; Kurita, Kazunari

    2018-01-01

    Carbon-cluster-ion-implanted defects were investigated by high-resolution cross-sectional transmission electron microscopy toward achieving high-performance CMOS image sensors. We revealed that implantation damage formation in the silicon wafer bulk significantly differs between carbon-cluster and monomer ions after implantation. After epitaxial growth, small and large defects were observed in the implanted region of carbon clusters. The electron diffraction pattern of both small and large defects exhibits that from bulk crystalline silicon in the implanted region. On the one hand, we assumed that the silicon carbide structure was not formed in the implanted region, and small defects formed because of the complex of carbon and interstitial silicon. On the other hand, large defects were hypothesized to originate from the recrystallization of the amorphous layer formed by high-dose carbon-cluster implantation. These defects are considered to contribute to the powerful gettering capability required for high-performance CMOS image sensors.

  3. Density functional study of structural and electronic properties of bimetallic silver-gold clusters: Comparison with pure gold and silver clusters

    Science.gov (United States)

    Bonacic-Koutecky, Vlasta; Burda, Jaroslav; Mitric, Roland; Ge, Maofa; Zampella, Giuseppe; Fantucci, Piercarlo

    2002-08-01

    Bimetallic silver-gold clusters offer an excellent opportunity to study changes in metallic versus "ionic" properties involving charge transfer as a function of the size and the composition, particularly when compared to pure silver and gold clusters. We have determined structures, ionization potentials, and vertical detachment energies for neutral and charged bimetallic AgmAun 3[less-than-or-equal](m+n)[less-than-or-equal]5 clusters. Calculated VDE values compare well with available experimental data. In the stable structures of these clusters Au atoms assume positions which favor the charge transfer from Ag atoms. Heteronuclear bonding is usually preferred to homonuclear bonding in clusters with equal numbers of hetero atoms. In fact, stable structures of neutral Ag2Au2, Ag3Au3, and Ag4Au4 clusters are characterized by the maximum number of hetero bonds and peripheral positions of Au atoms. Bimetallic tetramer as well as hexamer are planar and have common structural properties with corresponding one-component systems, while Ag4Au4 and Ag8 have 3D forms in contrast to Au8 which assumes planar structure. At the density functional level of theory we have shown that this is due to participation of d electrons in bonding of pure Aun clusters while s electrons dominate bonding in pure Agm as well as in bimetallic clusters. In fact, Aun clusters remain planar for larger sizes than Agm and AgnAun clusters. Segregation between two components in bimetallic systems is not favorable, as shown in the example of Ag5Au5 cluster. We have found that the structures of bimetallic clusters with 20 atoms Ag10Au10 and Ag12Au8 are characterized by negatively charged Au subunits embedded in Ag environment. In the latter case, the shape of Au8 is related to a pentagonal bipyramid capped by one atom and contains three exposed negatively charged Au atoms. They might be suitable for activating reactions relevant to catalysis. According to our findings the charge transfer in bimetallic

  4. Unbiased structural search of small copper clusters within DFT

    International Nuclear Information System (INIS)

    Cogollo-Olivo, Beatriz H.; Seriani, Nicola; Montoya, Javier A.

    2015-01-01

    Highlights: • We have been able to identify novel metastable structures for small Cu clusters. • We have shown that a linear structure reported for Cu_3 is actually a local maximum. • Some of the structures reported in literature are actually unstable within DFT. • Some of the isomer structures found shows the limits of educated guesses. - Abstract: The atomic structure of small Cu clusters with 3–6 atoms has been investigated by density functional theory and random search algorithm. New metastable structures have been found that lie merely tens of meV/atom above the corresponding ground state, and could therefore be present at thermodynamic equilibrium at room temperature or slightly above. Moreover, we show that the previously proposed linear configuration for Cu_3 is in fact a local maximum of the energy. Finally, we argue that the random search algorithm also provides qualitative information about the attraction basin of each structure in the energy landscape.

  5. a Probabilistic Embedding Clustering Method for Urban Structure Detection

    Science.gov (United States)

    Lin, X.; Li, H.; Zhang, Y.; Gao, L.; Zhao, L.; Deng, M.

    2017-09-01

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

  6. Coexistence of cluster structure and superdeformation in 44Ti

    International Nuclear Information System (INIS)

    Kimura, Masaaki; Horiuchi, Hisashi

    2006-01-01

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

  7. Coexistence of cluster structure and superdeformation in {sup 44}Ti

    Energy Technology Data Exchange (ETDEWEB)

    Kimura, Masaaki [Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto 606-8502 (Japan)]. E-mail: masaaki@yukawa.kyoto-u.ac.jp; Horiuchi, Hisashi [Department of Physics, Kyoto University, Kyoto 606-8502 (Japan)

    2006-03-06

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

  8. A PROBABILISTIC EMBEDDING CLUSTERING METHOD FOR URBAN STRUCTURE DETECTION

    Directory of Open Access Journals (Sweden)

    X. Lin

    2017-09-01

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

  9. POLYMER COMPOSITE FILMS WITH SIZE-SELECTED METAL NANOPARTICLES FABRICATED BY CLUSTER BEAM TECHNIQUE

    DEFF Research Database (Denmark)

    Ceynowa, F. A.; Chirumamilla, Manohar; Popok, Vladimir

    2017-01-01

    Formation of polymer films with size-selected silver and copper nanoparticles (NPs) is studied. Polymers are prepared by spin coating while NPs are fabricated and deposited utilizing a magnetron sputtering cluster apparatus. The particle embedding into the films is provided by thermal annealing...... after the deposition. The degree of immersion can be controlled by the annealing temperature and time. Together with control of cluster coverage the described approach represents an efficient method for the synthesis of thin polymer composite layers with either partially or fully embedded metal NPs....... Combining electron beam lithography, cluster beam deposition and thermal annealing allows to form ordered arrays of metal NPs on polymer films. Plasticity and flexibility of polymer host and specific properties added by coinage metal NPs open a way for different applications of such composite materials...

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

    Science.gov (United States)

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

    2015-01-01

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

  11. Carbon based nanostructures: diamond clusters structured with nanotubes

    Directory of Open Access Journals (Sweden)

    O.A. Shenderova

    2003-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-12-20

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

  13. Probing cluster structures through sub-barrier transfer reactions

    Directory of Open Access Journals (Sweden)

    Rafferty D. C.

    2016-01-01

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

  14. Structures, stabilities, and electronic properties for rare-earth lanthanum doped gold clusters

    International Nuclear Information System (INIS)

    Zhao, Ya-Ru

    2015-01-01

    The structures, stabilities, and electronic properties of rare-earth lanthanum doped gold La 2 Au n (n = 1-9) and pure gold Au n (n ≤ 11) clusters have been investigated by using density functional theory. The optimized geometries show that the lowest energy structures of La 2 Au n clusters favour the 3D structure at n ≥ 3. The lanthanum atoms can strongly enhance the stabilities of gold clusters and tend to occupy the most highly coordinated position. By analysing the gap, vertical ionization potential, and chemical hardness, it is found that the La 2 Au 6 isomer possesses higher stability for small-sized La 2 Au n clusters (n = 1-9). The charges in the La 2 Au n clusters transfer from La atoms to the Au n host. In addition, Wiberg bond indices analysis reveals that the intensity of different bonds of La 2 Au n clusters exhibits a sequence of La-La bond > La-Au bond > Au-Au bond.

  15. A Binary System in the Hyades Cluster Hosting a Neptune-Sized Planet

    Science.gov (United States)

    Feinstein, Adina; Ciardi, David; Crossfield, Ian; Schlieder, Joshua; Petigura, Erik; David, Trevor J.; Bristow, Makennah; Patel, Rahul; Arnold, Lauren; Benneke, Björn; Christiansen, Jessie; Dressing, Courtney; Fulton, Benjamin; Howard, Andrew; Isaacson, Howard; Sinukoff, Evan; Thackeray, Beverly

    2018-01-01

    We report the discovery of a Neptune-size planet (Rp = 3.0Rearth) in the Hyades Cluster. The host star is in a binary system, comprising a K5V star and M7/8V star with a projected separation of 40 AU. The planet orbits the primary star with an orbital period of 17.3 days and a transit duration of 3 hours. The host star is bright (V = 11.2, J = 9.1) and so may be a good target for precise radial velocity measurements. The planet is the first Neptune-sized planet to be found orbiting in a binary system within an open cluster. The Hyades is the nearest star cluster to the Sun, has an age of 625-750 Myr, and forms one of the fundamental rungs in the distance ladder; understanding the planet population in such a well-studied cluster can help us understand and set contraints on the formation and evolution of planetary systems.

  16. Beyond assembly bias: exploring secondary halo biases for cluster-size haloes

    Science.gov (United States)

    Mao, Yao-Yuan; Zentner, Andrew R.; Wechsler, Risa H.

    2018-03-01

    Secondary halo bias, commonly known as `assembly bias', is the dependence of halo clustering on a halo property other than mass. This prediction of the Λ Cold Dark Matter cosmology is essential to modelling the galaxy distribution to high precision and interpreting clustering measurements. As the name suggests, different manifestations of secondary halo bias have been thought to originate from halo assembly histories. We show conclusively that this is incorrect for cluster-size haloes. We present an up-to-date summary of secondary halo biases of high-mass haloes due to various halo properties including concentration, spin, several proxies of assembly history, and subhalo properties. While concentration, spin, and the abundance and radial distribution of subhaloes exhibit significant secondary biases, properties that directly quantify halo assembly history do not. In fact, the entire assembly histories of haloes in pairs are nearly identical to those of isolated haloes. In general, a global correlation between two halo properties does not predict whether or not these two properties exhibit similar secondary biases. For example, assembly history and concentration (or subhalo abundance) are correlated for both paired and isolated haloes, but follow slightly different conditional distributions in these two cases. This results in a secondary halo bias due to concentration (or subhalo abundance), despite the lack of assembly bias in the strict sense for cluster-size haloes. Due to this complexity, caution must be exercised in using any one halo property as a proxy to study the secondary bias due to another property.

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

  18. Multidimensional structure of employee motivation - Clustering approach

    Science.gov (United States)

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

    2014-12-01

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

  19. Site-specific fragmentation of polystyrene molecule using size-selected Ar gas cluster ion beam

    International Nuclear Information System (INIS)

    Moritani, Kousuke; Mukai, Gen; Hashinokuchi, Michihiro; Mochiji, Kozo

    2009-01-01

    The secondary ion mass spectrum (SIMS) of a polystyrene thin film was investigated using a size-selected Ar gas cluster ion beam (GCIB). The fragmentation in the SIM spectrum varied by kinetic energy per atom (E atom ); the E atom dependence of the secondary ion intensity of the fragment species of polystyrene can be essentially classified into three types based on the relationship between E atom and the dissociation energy of a specific bonding site in the molecule. These results indicate that adjusting E atom of size-selected GCIB may realize site-specific bond breaking within a molecule. (author)

  20. Quantum dynamics of small H2 and D2 clusters in the large cage of structure II clathrate hydrate: Energetics, occupancy, and vibrationally averaged cluster structures

    Science.gov (United States)

    Sebastianelli, Francesco; Xu, Minzhong; Bačić, Zlatko

    2008-12-01

    We report diffusion Monte Carlo (DMC) calculations of the quantum translation-rotation (T-R) dynamics of one to five para-H2 (p-H2) and ortho-D2 (o-D2) molecules inside the large hexakaidecahedral (51264) cage of the structure II clathrate hydrate, which was taken to be rigid. These calculations provide a quantitative description of the size evolution of the ground-state properties, energetics, and the vibrationally averaged geometries, of small (p-H2)n and (o-D2)n clusters, n=1-5, in nanoconfinement. The zero-point energy (ZPE) of the T-R motions rises steeply with the cluster size, reaching 74% of the potential well depth for the caged (p-H2)4. At low temperatures, the rapid increase of the cluster ZPE as a function of n is the main factor that limits the occupancy of the large cage to at most four H2 or D2 molecules, in agreement with experiments. Our DMC results concerning the vibrationally averaged spatial distribution of four D2 molecules, their mean distance from the cage center, the D2-D2 separation, and the specific orientation and localization of the tetrahedral (D2)4 cluster relative to the framework of the large cage, agree very well with the low-temperature neutron diffraction experiments involving the large cage with the quadruple D2 occupancy.

  1. Stable structures for Al{sub 20} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Yao Changhong [Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou, Zhejiang 310027 (China)]. E-mail: phych@zju.edu.cn; Song Bin [Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou, Zhejiang 310027 (China); Cao Peilin [Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou, Zhejiang 310027 (China)

    2005-06-20

    The low-lying energy structures of Al{sub 20} cluster are obtained by full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method. A set of new low-lying energy structures including a new lowest energy structure, were found in our calculation. The waist-capped double icosahedral structure, which was considered as the global minimum previously, is merely one of the low-lying structures. Comparison and discussion between Al{sub 20} and Si{sub 20} have been made.

  2. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

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

    2004-01-01

    The optimized structure and electronic properties of small sodium and magnesium clusters have been investigated using it ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical...

  3. A workshop report on nuclear reaction and cluster structure

    International Nuclear Information System (INIS)

    1985-01-01

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

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

    KAUST Repository

    Katsiev, Khabiboulakh

    2016-07-15

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

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

    KAUST Repository

    Katsiev, Khabiboulakh; Lozova, Nataliya; Wang, Lu; Katla, Saikrishna; Li, Ruipeng; Mei, Wai Ning; Skrabalak, Sara; Challa, Challa; Losovyj, Yaroslav

    2016-01-01

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

  6. Intriguing structures and magic sizes of heavy noble metal nanoclusters around size 55 governed by relativistic effect and covalent bonding

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, X. J.; Xue, X. L.; Jia, Yu [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China); Guo, Z. X. [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China); Department of Chemistry and London Centre for Nanotechnology, University College London, London WC1H (United Kingdom); Li, S. F., E-mail: sflizzu@zzu.edu.cn [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China); ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Zhang, Zhenyu, E-mail: zhangzy@ustc.edu.cn [ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Gao, Y. F., E-mail: ygao7@utk.edu [Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

    2015-11-07

    Nanoclusters usually display exotic physical and chemical properties due to their intriguing geometric structures in contrast to their bulk counterparts. By means of first-principles calculations within density functional theory, we find that heavy noble metal Pt{sub N} nanoclusters around the size N = 55 begin to prefer an open configuration, rather than previously reported close-packed icosahedron or core-shell structures. Particularly, for Pt{sub N}, the widely supposed icosahedronal magic cluster is changed to a three-atomic-layered structure with D{sub 6h} symmetry, which can be well addressed by our recently established generalized Wulff construction principle (GWCP). However, the magic number of Pt{sub N} clusters around 55 is shifted to a new odd number of 57. The high symmetric three-layered Pt{sub 57} motif is mainly stabilized by the enhanced covalent bonding contributed by both spin-orbital coupling effect and the open d orbital (5d{sup 9}6s{sup 1}) of Pt, which result in a delicate balance between the enhanced Pt–Pt covalent bonding of the interlayers and negligible d dangling bonds on the cluster edges. These findings about Pt{sub N} clusters are also applicable to Ir{sub N} clusters, but qualitatively different from their earlier neighboring element Os and their later neighboring element Au. The magic numbers for Os and Au are even, being 56 and 58, respectively. The findings of the new odd magic number 57 are the important supplementary of the recently established GWCP.

  7. In-situ small/wide-angle neutron scattering studies of the cluster structure in polyelectrolyte membrane for fuel cells

    International Nuclear Information System (INIS)

    Nakano, Tomohiro; Kaneko, Michiyo; Otomo, Toshiya; Kamiyama, Takashi; Sugiyama, Masaaki; Fukunaga, Toshiharu; Kanno, Ryoji; Yamamoto, Satoru; Hyodo, Shiaki

    2007-01-01

    Proton conductivity of Nafion membrane is varied by humidity and it has been thought to be affected by the cluster structure of the membrane. We applied Small-Angle Scattering technique under humidity-controlled atmosphere with X-ray (SAXS) and neutron (SANS) to clarify the relationship between the cluster structure and molecular structure in two types of Nafion membrane, N115 and NE151F, which have different equivalent weight (EW). The proton conductivity of N115 is higher than that of NE151F. By these two measurements, three different sized periodic structures were observed in the Nafion membrane. Contrast variation method (D/H=60/40, 75/25, 80/20, 90/10) was also applied in SANS experiments and it was suggested that two of three peaks are originated from two different sizes of water clusters. A distinguishing peak at q=0.2[A -1 ], which shifts to lower q region by humidity increase, was reproduced by a simulation of Dissipative Particle Dynamics (DPD): the shifts of the peak was interpreted as the swelling of cluster structure. The size of the cluster calculated from the peak position is positively correlated with the proton conductivity. Finally, the effect of EW on the proton conductivity of Nafion membrane was briefly discussed from the point of its cluster structure. (author)

  8. Exploring biological network structure with clustered random networks

    Directory of Open Access Journals (Sweden)

    Bansal Shweta

    2009-12-01

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

  9. A DFT study of arsine adsorption on palladium doped graphene: Effects of palladium cluster size

    Energy Technology Data Exchange (ETDEWEB)

    Kunaseth, Manaschai, E-mail: manaschai@nanotec.or.th [National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA) , Pathum Thani 12120 (Thailand); Mudchimo, Tanabat [Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190 (Thailand); Namuangruk, Supawadee [National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA) , Pathum Thani 12120 (Thailand); Kungwan, Nawee [Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Promarak, Vinich [Department of Material Science and Engineering, School of Molecular Science and Engineering, Vidyasirimedhi Institute of Science and Technology, Rayong 21201 (Thailand); Jungsuttiwong, Siriporn, E-mail: siriporn.j@ubu.ac.th [Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190 (Thailand)

    2016-03-30

    Graphical abstract: The relationship between charge difference and adsorption strength demonstrates that charge migration from Pd{sub n}-SDG to AsH{sub x} significantly enhanced adsorption strength, the Pd{sub 6} clusters doped SDG with a steep slope is recommended as a superior adsorbent material for AsH{sub 3} removal from gas stream. - Highlights: • Pd atom and Pd clusters bind strongly onto the defective graphene surface. • Larger size of Pd cluster adsorbs arsine and its hydrogenated products stronger. • Order of adsorption strength on Pd{sub n} doped graphene: As > AsH > AsH{sub 2} > > AsH{sub 3}. • Charge migration characterizes the strong adsorption of AsH{sub 2}, AsH, and As. • Pd cluster doped graphene is thermodynamically preferable for arsine removal. - Abstract: In this study, we have investigated the size effects of palladium (Pd) doped single-vacancy defective graphene (SDG) surface to the adsorption of AsH{sub 3} and its dehydrogenated products on Pd using density functional theory calculations. Here, Pd cluster binding study revealed that Pd{sub 6} nanocluster bound strongest to the SDG surface, while adsorption of AsH{sub x} (x = 0–3) on the most stable Pd{sub n} doped SDG showed that dehydrogenated arsine compounds adsorbed onto the surface stronger than the pristine AsH{sub 3} molecule. Charge analysis revealed that considerable amount of charge migration from Pd to dehydrogenated arsine molecules after adsorption may constitute strong adsorption for dehydrogenated arsine. In addition, study of thermodynamic pathways of AsH{sub 3} dehydrogenation on Pd{sub n} doped SDG adsorbents indicated that Pd cluster doping on SDG adsorbent tends to be thermodynamically favorable for AsH{sub 3} decomposition than the single-Pd atom doped SDG. Hence, our study has indicated that Pd{sub 6} clusters doped SDG is more advantageous as adsorbent material for AsH{sub 3} removal.

  10. Body size, energy use, and community structure of small mammals

    OpenAIRE

    Ernest, S.K. Morgan

    2005-01-01

    Body size has long been hypothesized to play a major role in community structure and dynamics. Two general hypotheses exist for how resources are distributed among body sizes: (1) resources are equally available and uniformly utilized across body sizes and (2) resources are differentially available to organisms of different body sizes, resulting in a nonuniform or modal distribution. It has also been predicted that the distri-bution of body sizes of species in a community should reflect the u...

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

    KAUST Repository

    Mokkath, Junais Habeeb

    2014-03-06

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

  12. Dynamic analysis of clustered building structures using substructures methods

    International Nuclear Information System (INIS)

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

    1989-01-01

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

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

    KAUST Repository

    Mokkath, Junais Habeeb; Schwingenschlö gl, Udo

    2014-01-01

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

  14. Exploring the atomic structure of 1.8 nm monolayer-protected gold clusters with aberration-corrected STEM

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Jian; Jian, Nan; Ornelas, Isabel; Pattison, Alexander J. [Nanoscale Physics Research Laboratory, School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom); Lahtinen, Tanja; Salorinne, Kirsi [Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä (Finland); Häkkinen, Hannu [Department of Chemistry, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä (Finland); Department of Physics, Nanoscience Center, University of Jyväskylä, FI-40014 Jyväskylä (Finland); Palmer, Richard E., E-mail: richardepalmerwork@yahoo.com [Nanoscale Physics Research Laboratory, School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom)

    2017-05-15

    Monolayer-protected (MP) Au clusters present attractive quantum systems with a range of potential applications e.g. in catalysis. Knowledge of the atomic structure is needed to obtain a full understanding of their intriguing physical and chemical properties. Here we employed aberration-corrected scanning transmission electron microscopy (ac-STEM), combined with multislice simulations, to make a round-robin investigation of the atomic structure of chemically synthesised clusters with nominal composition Au{sub 144}(SCH{sub 2}CH{sub 2}Ph){sub 60} provided by two different research groups. The MP Au clusters were “weighed” by the atom counting method, based on their integrated intensities in the high angle annular dark field (HAADF) regime and calibrated exponent of the Z dependence. For atomic structure analysis, we compared experimental images of hundreds of clusters, with atomic resolution, against a variety of structural models. Across the size range 123–151 atoms, only 3% of clusters matched the theoretically predicted Au{sub 144}(SR){sub 60} structure, while a large proportion of the clusters were amorphous (i.e. did not match any model structure). However, a distinct ring-dot feature, characteristic of local icosahedral symmetry, was observed in about 20% of the clusters. - Highlights: • Chemically synthesised gold clusters were “weighed” by atom counting to get true size. • Image simulations show a few percent of clusters have the predicted atomic structure. • But a specific ring-dot feature indicates local icosahedral order in many clusters.

  15. Electronic structure and dynamics of ordered clusters with ME or RE ions on oxide surface

    Energy Technology Data Exchange (ETDEWEB)

    Kulagin, N.A., E-mail: nkulagin@bestnet.kharkov.u [Kharkiv National University for Radio Electronics, Avenue Shakespeare 6-48, 61045 Kharkiv (Ukraine)

    2011-03-15

    Selected data of ab initio simulation of the electronic structure and spectral properties of either cluster with ions of iron, rare earth or actinium group elements have been presented here. Appearance of doped Cr{sup +4} ions in oxides, Cu{sup +2} in HTSC, Nd{sup +2} in solids has been discussed. Analysis of experimental data for plasma created ordered structures of crystallites with size of about 10{sup -9} m on surface of separate oxides are given, too. Change in the spectroscopic properties of clusters and nano-structures on surface of strontium titanate crystals discussed shortly using the X-ray line spectroscopy experimental results. - Research highlights: External influence and variation of technology induce changes in valence of nl ions in compounds. Wave function of cluster presented as anti-symmetrical set of ions wave functions. The main equation describes the self-consistent field depending on state of all electrons of cluster. Level scheme of Cr{sup 4+} ions in octo- and tetra-site corresponds to doped oxides spectra after treatment. Plasma treatment effects in appearance of systems of unit crystallites with size of about 10{sup -6}-10{sup -9} m.

  16. Electronic structure and dynamics of ordered clusters with ME or RE ions on oxide surface

    International Nuclear Information System (INIS)

    Kulagin, N.A.

    2011-01-01

    Selected data of ab initio simulation of the electronic structure and spectral properties of either cluster with ions of iron, rare earth or actinium group elements have been presented here. Appearance of doped Cr +4 ions in oxides, Cu +2 in HTSC, Nd +2 in solids has been discussed. Analysis of experimental data for plasma created ordered structures of crystallites with size of about 10 -9 m on surface of separate oxides are given, too. Change in the spectroscopic properties of clusters and nano-structures on surface of strontium titanate crystals discussed shortly using the X-ray line spectroscopy experimental results. - Research highlights: → External influence and variation of technology induce changes in valence of nl ions in compounds. → Wave function of cluster presented as anti-symmetrical set of ions wave functions. → The main equation describes the self-consistent field depending on state of all electrons of cluster. → Level scheme of Cr 4+ ions in octo- and tetra-site corresponds to doped oxides spectra after treatment. → Plasma treatment effects in appearance of systems of unit crystallites with size of about 10 -6 -10 -9 m.

  17. Manipulating cluster size of polyanion-stabilized Fe3O4 magnetic nanoparticle clusters via electrostatic-mediated assembly for tunable magnetophoresis behavior

    International Nuclear Information System (INIS)

    Yeap, Swee Pin; Ahmad, Abdul Latif; Ooi, Boon Seng; Lim, JitKang

    2015-01-01

    We report in this article an approach for manipulating the size of magnetic nanoparticle clusters (MNCs) via electrostatic-mediated assembly technique using an electrolyte as a clustering agent. The clusters were surface-tethered with poly(sodium 4-styrenesulfonate) (PSS) through electrostatic compensation to enhance their colloidal stability. Dynamic light scattering was employed to trace the evolution of cluster size. Simultaneously, electrophoretic mobility and Fourier transform infrared spectroscopy analyses were conducted to investigate the possible schemes involved in both cluster formation and PSS grafting. Results showed that the average hydrodynamic cluster size of the PSS/MNCs and their corresponding size distributions were successfully shifted by means of manipulating the suspension pH, the ionic nature of the electrolyte, and the electrolyte concentration. More specifically, the electrokinetic behavior of the particles upon interaction with the electrolyte plays a profound role in the formation of the PSS/MNCs. Nonetheless, the solubility of the polymer in electrolyte solution and the purification of the particles from residual ions should not be omitted in determining the effectiveness of this clustering approach. The PSS adlayer makes the resultant entities highly water-dispersible and provides electrosteric stabilization to shield the PSS/MNCs from aggregation. In this study, the experimental observations were analyzed and discussed on the basis of existing fundamental colloidal theories. The strategy of cluster size manipulation proposed here is simple and convenient to implement. Furthermore, manipulating the size of the MNCs also facilitates the tuning of magnetophoresis kinetics on exposure to low magnetic field gradient, which makes this nano-entity useful for engineering applications, specifically in separation processes.

  18. Manipulating cluster size of polyanion-stabilized Fe{sub 3}O{sub 4} magnetic nanoparticle clusters via electrostatic-mediated assembly for tunable magnetophoresis behavior

    Energy Technology Data Exchange (ETDEWEB)

    Yeap, Swee Pin, E-mail: sweepin0727@hotmail.com; Ahmad, Abdul Latif; Ooi, Boon Seng; Lim, JitKang, E-mail: chjitkangl@usm.my [Universiti Sains Malaysia, School of Chemical Engineering (Malaysia)

    2015-10-15

    We report in this article an approach for manipulating the size of magnetic nanoparticle clusters (MNCs) via electrostatic-mediated assembly technique using an electrolyte as a clustering agent. The clusters were surface-tethered with poly(sodium 4-styrenesulfonate) (PSS) through electrostatic compensation to enhance their colloidal stability. Dynamic light scattering was employed to trace the evolution of cluster size. Simultaneously, electrophoretic mobility and Fourier transform infrared spectroscopy analyses were conducted to investigate the possible schemes involved in both cluster formation and PSS grafting. Results showed that the average hydrodynamic cluster size of the PSS/MNCs and their corresponding size distributions were successfully shifted by means of manipulating the suspension pH, the ionic nature of the electrolyte, and the electrolyte concentration. More specifically, the electrokinetic behavior of the particles upon interaction with the electrolyte plays a profound role in the formation of the PSS/MNCs. Nonetheless, the solubility of the polymer in electrolyte solution and the purification of the particles from residual ions should not be omitted in determining the effectiveness of this clustering approach. The PSS adlayer makes the resultant entities highly water-dispersible and provides electrosteric stabilization to shield the PSS/MNCs from aggregation. In this study, the experimental observations were analyzed and discussed on the basis of existing fundamental colloidal theories. The strategy of cluster size manipulation proposed here is simple and convenient to implement. Furthermore, manipulating the size of the MNCs also facilitates the tuning of magnetophoresis kinetics on exposure to low magnetic field gradient, which makes this nano-entity useful for engineering applications, specifically in separation processes.

  19. Determination of spectral, structural and energetic properties of small lithium clusters, within the density functional theory formalism

    International Nuclear Information System (INIS)

    Gardet, G.

    1995-01-01

    A systematic study of small lithium clusters (with size less than 19), within the Density Functional Theory (DFT) formalism is presented. We examine structural properties of the so called local level of approximation. For clusters with size smaller than 8, the conformations are well known from ab initio calculations and are found here at much lower computational cost, with only small differences. For bigger clusters, two growth pattern have been used, based upon the increase of the number of pentagonal subunits in the clusters by absorption of one or two Li atoms. Several new stable structures are proposed. Then DFT gradient-corrected functionals have been used for relative stability determination of these clusters. Ionisation potentials and binding energies are also investigated in regard to clusters size and geometry. Calculations of excited states of lithium clusters (with size less than 9) have been performed within two different approaches. Using a set of Kohn-Sham orbitals to construct wave functions, oscillator strengths calculation of the electric dipole transitions is performed. Transition energies, oscillator strengths and optical absorption presented here are generally in reasonable agreement with the experimental data and the Configuration Interaction calculations. (author)

  20. Searching for filaments and large-scale structure around DAFT/FADA clusters

    Science.gov (United States)

    Durret, F.; Márquez, I.; Acebrón, A.; Adami, C.; Cabrera-Lavers, A.; Capelato, H.; Martinet, N.; Sarron, F.; Ulmer, M. P.

    2016-04-01

    Context. Clusters of galaxies are located at the intersection of cosmic filaments and are still accreting galaxies and groups along these preferential directions. However, because of their relatively low contrast on the sky, filaments are difficult to detect (unless a large amount of spectroscopic data are available), and unambiguous detections have been limited until now to relatively low redshifts (zDAFT/FADA survey for which we had deep wide field photometric data. For each cluster, based on a colour-magnitude diagram, we selected galaxies that were likely to belong to the red sequence, and hence to be at the cluster redshift, and built density maps. By computing the background for each of these maps and drawing 3σ contours, we estimated the elongations of the structures detected in this way. Whenever possible, we identified the other structures detected on the density maps with clusters listed in NED. Results: We find clear elongations in twelve clusters out of thirty, with sizes that can reach up to 7.6 Mpc. Eleven other clusters have neighbouring structures, but the zones linking them are not detected in the density maps at a 3σ level. Three clusters show no extended structure and no neighbours, and four clusters are of too low contrast to be clearly visible on our density maps. Conclusions: The simple method we have applied appears to work well to show the existence of filaments and/or extensions around a number of clusters in the redshift range 0.4 cluster samples such as the clusters detected in the CFHTLS and SDSS-Stripe 82 surveys in the near future. Based on our own data (see Guennou et al. 2014) and archive data obtained with MegaPrime/MegaCam, a joint project of CFHT and CEA/DAPNIA, at the Canada-France-Hawaii Telescope (CFHT) which is operated by the National Research Council (NRC) of Canada, the Institut National des Sciences de l'Univers of the Centre National de la Recherche Scientifique of France, and

  1. Structure of bimetallic clusters. Extended x-ray absorption fine structure (EXAFS) studies of Rh--Cu clusters

    International Nuclear Information System (INIS)

    Meitzner, G.; Via, G.H.; Lytle, F.W.; Sinfelt, J.H.

    1983-01-01

    An investigation of the structure of the bimetallic clusters present in rhodium--copper catalysts was conducted with the use of extended x-ray absorption fine structure (EXAFS) measurements. Two catalysts were studied, both employing silica as a support for the clusters and both containing 1 wt. % rhodium. In one catalyst the Cu:Rh atomic ratio was 1:2 and in the other 1:1. Studies were made of the EXAFS associated with the K absorption edges of the rhodium and copper. The results of the EXAFS studies indicate that copper concentrates at the surface of the rhodium--copper clusters. In this regard the results are similar to our earlier reported results on ruthenium--copper clusters. However, the extent of surface segregation of the copper appears to be less pronounced for rhodium--copper clusters. This result is reasonable on the basis that rhodium and copper, unlike ruthenium and copper, exhibit at least some miscibility in the bulk

  2. A DFT study on the structures and electronic states of zinc cluster Znn (n = 2-32)

    International Nuclear Information System (INIS)

    Iokibe, Kei; Tachikawa, Hiroto; Azumi, Kazuhisa

    2007-01-01

    Ab-initio and density functional theory (DFT) calculations have been carried out for zinc clusters Zn n (n = 2-32, n is the number of atoms to form a cluster) to elucidate the structure and electronic charge states of the clusters and the mechanism of clustering. The binding energies of Zn atoms were negligibly small at n = 2-3, whereas the energy increased significantly at n = 4 (the first transition). The second transition occurred at n = 8-16. In the larger clusters (n = 16-32), the binding energy increased slightly with increasing cluster size (n). The cluster size dependence of the binding energy and bond length between zinc atoms agreed well with that of the natural population of electrons in the 4p orbital of the zinc atom. In the larger clusters (n > 20), it was found that the zinc atoms in the surface region of the cluster have a positive charge, whereas those in the interior region have a negative charge with a large population in the 4p orbital. The formation mechanism of zinc clusters was discussed on the basis of the theoretical results

  3. Fluctuating micro-heterogeneity in water–tert-butyl alcohol mixtures and lambda-type divergence of the mean cluster size with phase transition-like multiple anomalies

    International Nuclear Information System (INIS)

    Banerjee, Saikat; Furtado, Jonathan; Bagchi, Biman

    2014-01-01

    Water–tert-butyl alcohol (TBA) binary mixture exhibits a large number of thermodynamic and dynamic anomalies. These anomalies are observed at surprisingly low TBA mole fraction, with x TBA ≈ 0.03–0.07. We demonstrate here that the origin of the anomalies lies in the local structural changes that occur due to self-aggregation of TBA molecules. We observe a percolation transition of the TBA molecules at x TBA ≈ 0.05. We note that “islands” of TBA clusters form even below this mole fraction, while a large spanning cluster emerges above that mole fraction. At this percolation threshold, we observe a lambda-type divergence in the fluctuation of the size of the largest TBA cluster, reminiscent of a critical point. Alongside, the structure of water is also perturbed, albeit weakly, by the aggregation of TBA molecules. There is a monotonic decrease in the tetrahedral order parameter of water, while the dipole moment correlation shows a weak nonlinearity. Interestingly, water molecules themselves exhibit a reverse percolation transition at higher TBA concentration, x TBA ≈ 0.45, where large spanning water clusters now break-up into small clusters. This is accompanied by significant divergence of the fluctuations in the size of largest water cluster. This second transition gives rise to another set of anomalies around. Both the percolation transitions can be regarded as manifestations of Janus effect at small molecular level

  4. Structure and dynamics of molecular clusters. 2. Melting and freezing of CCl4 clusters

    International Nuclear Information System (INIS)

    Bartell, L.S.; Chen, Jian

    1992-01-01

    Phase transitions of a 225-molecule cluster of carbon tetrachloride have been studied by a molecular dynamics simulation. A five-site model potential function was developed to reproduce the density and heat of vaporization of the bulk liquid. Computations began with orientationally disordered molecules distributed in fcc lattice sites of a nearly spherical cluster. The cluster was heated from a low temperature to 200 K in 10-deg steps of 50 ps each and then cooled to 10 K. Translational and rotational transitions were monitored by following several indicators including the translational and rotational diffusion and rotational entropies of individual molecules. Melting began at the surface and propagated inward as the temperature increased. Solidification of the molten cluster proceeded from the center to the surface. At the high cooling rate of the simulation, however, molecules were unable to organize into a crystalline array and solidified into a glassy structure instead. Except for spatial order, the indicators of degree of liquefaction exhibited almost the same temperature dependence in the crystsl → liquid as in the liquid → glass transition, a behavior that could be rationalized on the basis of Lindemann's theory of melting. Results were compared with predictions of an illustrative model due to Reiss, Mirabel, and Whetten. Qualitatively, the model included all of the features of the simulation. Quantitatively, the model grossly underestimated the range over which the melting transition took place. 40 refs., 10 figs., 1 tab

  5. Scale size and life time of energy conversion regions observed by Cluster in the plasma sheet

    Directory of Open Access Journals (Sweden)

    M. Hamrin

    2009-11-01

    Full Text Available In this article, and in a companion paper by Hamrin et al. (2009 [Occurrence and location of concentrated load and generator regions observed by Cluster in the plasma sheet], we investigate localized energy conversion regions (ECRs in Earth's plasma sheet. From more than 80 Cluster plasma sheet crossings (660 h data at the altitude of about 15–20 RE in the summer and fall of 2001, we have identified 116 Concentrated Load Regions (CLRs and 35 Concentrated Generator Regions (CGRs. By examining variations in the power density, E·J, where E is the electric field and J is the current density obtained by Cluster, we have estimated typical values of the scale size and life time of the CLRs and the CGRs. We find that a majority of the observed ECRs are rather stationary in space, but varying in time. Assuming that the ECRs are cylindrically shaped and equal in size, we conclude that the typical scale size of the ECRs is 2 RE≲ΔSECR≲5 RE. The ECRs hence occupy a significant portion of the mid altitude plasma sheet. Moreover, the CLRs appear to be somewhat larger than the CGRs. The life time of the ECRs are of the order of 1–10 min, consistent with the large scale magnetotail MHD simulations of Birn and Hesse (2005. The life time of the CGRs is somewhat shorter than for the CLRs. On time scales of 1–10 min, we believe that ECRs rise and vanish in significant regions of the plasma sheet, possibly oscillating between load and generator character. It is probable that at least some of the observed ECRs oscillate energy back and forth in the plasma sheet instead of channeling it to the ionosphere.

  6. Differences in Flower Transcriptome between Grapevine Clones Are Related to Their Cluster Compactness, Fruitfulness, and Berry Size

    OpenAIRE

    Grimplet, Jérôme; Tello, Javier; Laguna Ullán, Natalia; Ibáñez Marcos, Javier

    2017-01-01

    Grapevine cluster compactness has a clear impact on fruit quality and health status, as clusters with greater compactness are more susceptible to pests and diseases and ripen more asynchronously. Different parameters related to inflorescence and cluster architecture (length, width, branching, etc.), fruitfulness (number of berries, number of seeds) and berry size (length, width) contribute to the final level of compactness. From a collection of 501 clones of cultivar Garnacha Tinta, two compa...

  7. On the structure and stability of Arn and Arn+ clusters at finite temperature

    International Nuclear Information System (INIS)

    Schulte, J.

    1991-01-01

    For Ar 2-29 and Ar 2-29 + clusters at 20 K in the polarization model presented here the electrodynamical dipole-dipole many-body problem is solved selfconsistently with the Monte-Carlo method (MC) at 20 K, i.e. the instantaneous dipole-dipole interaction is solved to infinite perturbation order and in cluster expansion to the order of the cluster size. The long range many-body dipole-dipole interaction is coupled to exchange interaction by a modified effective dipole polarizability. This model will be compared to the dimer model and classical MC simulation of Ar n . The resulting different magic numbers in the binding energies are discussed in this connection with different experimental techniques of cluster ionization. By the mean square cluster diameter a shape parameter is introduced and it is found that with this parameter structural form transition in cluster growth can be resolved, and surprinsingly do not correlate with the magic numbers. (orig.)

  8. Optimal Sizing for Wind/PV/Battery System Using Fuzzy c-Means Clustering with Self-Adapted Cluster Number

    Directory of Open Access Journals (Sweden)

    Xin Liu

    2017-01-01

    Full Text Available Integrating wind generation, photovoltaic power, and battery storage to form hybrid power systems has been recognized to be promising in renewable energy development. However, considering the system complexity and uncertainty of renewable energies, such as wind and solar types, it is difficult to obtain practical solutions for these systems. In this paper, optimal sizing for a wind/PV/battery system is realized by trade-offs between technical and economic factors. Firstly, the fuzzy c-means clustering algorithm was modified with self-adapted parameters to extract useful information from historical data. Furthermore, the Markov model is combined to determine the chronological system states of natural resources and load. Finally, a power balance strategy is introduced to guide the optimization process with the genetic algorithm to establish the optimal configuration with minimized cost while guaranteeing reliability and environmental factors. A case of island hybrid power system is analyzed, and the simulation results are compared with the general FCM method and chronological method to validate the effectiveness of the mentioned method.

  9. Analyzing indirect effects in cluster randomized trials. The effect of estimation method, number of groups and group sizes on accuracy and power.

    Directory of Open Access Journals (Sweden)

    Joop eHox

    2014-02-01

    Full Text Available Cluster randomized trials assess the effect of an intervention that is carried out at the group or cluster level. Ajzen’s theory of planned behaviour is often used to model the effect of the intervention as an indirect effect mediated in turn by attitude, norms and behavioural intention. Structural equation modelling (SEM is the technique of choice to estimate indirect effects and their significance. However, this is a large sample technique, and its application in a cluster randomized trial assumes a relatively large number of clusters. In practice, the number of clusters in these studies tends to be relatively small, e.g. much less than fifty. This study uses simulation methods to find the lowest number of clusters needed when multilevel SEM is used to estimate the indirect effect. Maximum likelihood estimation is compared to Bayesian analysis, with the central quality criteria being accuracy of the point estimate and the confidence interval. We also investigate the power of the test for the indirect effect. We conclude that Bayes estimation works well with much smaller cluster level sample sizes such as 20 cases than maximum likelihood estimation; although the bias is larger the coverage is much better. When only 5 to 10 clusters are available per treatment condition even with Bayesian estimation problems occur.

  10. Probing the structural and electronic properties of cationic rubidium-gold clusters: [AunRb]+ (n = 1-10)

    Science.gov (United States)

    Zhao, Ya-Ru; Zhang, Hai-Rong; Qian, Yu; Duan, Xu-Chao; Hu, Yan-Fei

    2016-03-01

    Density functional theory has been applied to study the geometric structures, relative stabilities, and electronic properties of cationic [AunRb]+ and Aun + 1+ (n = 1-10) clusters. For the lowest energy structures of [AunRb]+ clusters, the planar to three-dimensional transformation is found to occur at cluster size n = 4 and the Rb atoms prefer being located at the most highly coordinated position. The trends of the averaged atomic binding energies, fragmentation energies, second-order difference of energies, and energy gaps show pronounced even-odd alternations. It indicated that the clusters containing odd number of atoms maintain greater stability than the clusters in the vicinity. In particular, the [Au6Rb]+ clusters are the most stable isomer for [AunRb]+ clusters in the region of n = 1-10. The charges in [AunRb]+ clusters transfer from the Rb atoms to Aun host. Density of states revealed that the Au-5d, Au-5p, and Rb-4p orbitals hardly participated in bonding. In addition, it is found that the most favourable channel of the [AunRb]+ clusters is Rb+ cation ejection. The electronic localisation function (ELF) analysis of the [AunRb]+ clusters shown that strong interactions are not revealed in this study.

  11. From Globular Clusters to Tidal Dwarfs: Structure Formation in the Tidal Tails of Merging Galaxies

    Science.gov (United States)

    Knierman, Karen A.; Gallagher, Sarah C.; Charlton, Jane C.; Hunsberger, Sally D.; Whitmore, Bradley; Kundu, Arunav; Hibbard, J. E.; Zaritsky, Dennis

    2003-09-01

    Using V and I images obtained with the Wide Field Planetary Camera 2 (WFPC2) of the Hubble Space Telescope, we investigate compact stellar structures within tidal tails. Six regions of tidal debris in the four classic ``Toomre sequence'' mergers: NGC 4038/39 (``Antennae''), NGC 3256, NGC 3921, and NGC 7252 (``Atoms for Peace'') have been studied in order to explore how the star formation depends on the local and global physical conditions. These mergers sample a range of stages in the evolutionary sequence and tails with and without embedded tidal dwarf galaxies. The six tails are found to contain a variety of stellar structures, with sizes ranging from those of globular clusters up to those of dwarf galaxies. From V and I WFPC2 images, we measure the luminosities and colors of the star clusters. NGC 3256 is found to have a large population of blue clusters (0.2<~V-I<~0.9), particularly in its western tail, similar to those found in the inner region of the merger. In contrast, NGC 4038/39 has no clusters in the observed region of the tail, only less luminous point sources likely to be individual stars. NGC 3921 and NGC 7252 have small populations of clusters along their tails. A significant cluster population is clearly associated with the prominent tidal dwarf candidates in the eastern and western tails of NGC 7252. The cluster-rich western tail of NGC 3256 is not distinguished from the others by its dynamical age or by its total H I mass. However, the mergers that have few clusters in the tail all have tidal dwarf galaxies, while NGC 3256 does not have prominent tidal dwarfs. We speculate that star formation in tidal tails may manifest itself either in small structures like clusters along the tail or in large structures such as dwarf galaxies, but not in both. Also, NGC 3256 has the highest star formation rate of the four mergers studied, which may contribute to the high number of star clusters in its tidal tails. Based in part on observations obtained with the

  12. Structure of boron clusters revisited, Bn with n = 14-20

    Science.gov (United States)

    Tai, Truong Ba; Tam, Nguyen Minh; Nguyen, Minh Tho

    2012-03-01

    We reinvestigate the structures of neutral boron clusters Bn, with n = 14-20. G3B3 calculations confirm that a transition between 2D and 3D shape occurs at B20, which has a tubular form. In disagreement with Boustani et al. (Phys. Rev. B, 83 (2011) 193405), we find a planar B19 cluster. Standard heats of formation are obtained and used to evaluate the clusters stability. The average binding energy tends to increase with increasing size toward a limit. Higher stability is found B14, B16, B18 and B20. All Bn have negative NICS-values. The bonding nature and electron delocalization of B20 are re-examined using CMO and LOL.

  13. Beyond Low-Rank Representations: Orthogonal clustering basis reconstruction with optimized graph structure for multi-view spectral clustering.

    Science.gov (United States)

    Wang, Yang; Wu, Lin

    2018-07-01

    Low-Rank Representation (LRR) is arguably one of the most powerful paradigms for Multi-view spectral clustering, which elegantly encodes the multi-view local graph/manifold structures into an intrinsic low-rank self-expressive data similarity embedded in high-dimensional space, to yield a better graph partition than their single-view counterparts. In this paper we revisit it with a fundamentally different perspective by discovering LRR as essentially a latent clustered orthogonal projection based representation winged with an optimized local graph structure for spectral clustering; each column of the representation is fundamentally a cluster basis orthogonal to others to indicate its members, which intuitively projects the view-specific feature representation to be the one spanned by all orthogonal basis to characterize the cluster structures. Upon this finding, we propose our technique with the following: (1) We decompose LRR into latent clustered orthogonal representation via low-rank matrix factorization, to encode the more flexible cluster structures than LRR over primal data objects; (2) We convert the problem of LRR into that of simultaneously learning orthogonal clustered representation and optimized local graph structure for each view; (3) The learned orthogonal clustered representations and local graph structures enjoy the same magnitude for multi-view, so that the ideal multi-view consensus can be readily achieved. The experiments over multi-view datasets validate its superiority, especially over recent state-of-the-art LRR models. Copyright © 2018 Elsevier Ltd. All rights reserved.

  14. Unbiased structural search of small copper clusters within DFT

    Energy Technology Data Exchange (ETDEWEB)

    Cogollo-Olivo, Beatriz H., E-mail: bcogolloo@unicartagena.edu.co [Maestría en Ciencias Físicas, Universidad de Cartagena, 130001 Cartagena de Indias, Bolívar (Colombia); Seriani, Nicola, E-mail: nseriani@ictp.it [Condensed Matter and Statistical Physics Section, The Abdus Salam ICTP, Strada Costiera 11, 34151 Trieste (Italy); Montoya, Javier A., E-mail: jmontoyam@unicartagena.edu.co [Instituto de Matemáticas Aplicadas, Universidad de Cartagena, 130001 Cartagena de Indias, Bolívar (Colombia); Associates Program, The Abdus Salam ICTP, Strada Costiera 11, 34151 Trieste (Italy)

    2015-11-05

    Highlights: • We have been able to identify novel metastable structures for small Cu clusters. • We have shown that a linear structure reported for Cu{sub 3} is actually a local maximum. • Some of the structures reported in literature are actually unstable within DFT. • Some of the isomer structures found shows the limits of educated guesses. - Abstract: The atomic structure of small Cu clusters with 3–6 atoms has been investigated by density functional theory and random search algorithm. New metastable structures have been found that lie merely tens of meV/atom above the corresponding ground state, and could therefore be present at thermodynamic equilibrium at room temperature or slightly above. Moreover, we show that the previously proposed linear configuration for Cu{sub 3} is in fact a local maximum of the energy. Finally, we argue that the random search algorithm also provides qualitative information about the attraction basin of each structure in the energy landscape.

  15. Structures, Energetics and Spectroscopic Fingerprints of Water Clusters n=2-24

    Energy Technology Data Exchange (ETDEWEB)

    Yoo, Soohaeng; Xantheas, Sotiris S.

    2017-06-08

    This chapter discusses the structures, energetics, and vibrational spectra of the first few (n$24) water clusters obtained from high-level electronic structure calculations. The results are discussed in the perspective of being used to parameterize/assess the accuracy of classical and quantum force fields for water. To this end, a general introduction with the classification of those force fields is presented. Several low-lying families of minima for the medium cluster sizes are considered. The transition from the “all surface” to the “fully coordinated” cluster structures occurring at nD17 and its spectroscopic signature is presented. The various families of minima for nD20 are discussed together with the low energy networks of the pentagonal dodecahedron (H2O)20 water cage. Finally, the low-energy networks of the tetrakaidecahedron (T-cage) (H2O)24 cluster are shown and their significance in the construction of periodic lattices of structure I (sI) of the hydrate lattices is discussed.

  16. Titanium embedded cage structure formation in Al{sub n}Ti{sup +} clusters and their interaction with Ar

    Energy Technology Data Exchange (ETDEWEB)

    Torres, M. B., E-mail: begonia@ubu.es [Departamento de Matemáticas y Computación, Universidad de Burgos, 09006 Burgos (Spain); Vega, A.; Balbás, L. C. [Departamento de Física Teórica, Universidad de Valladolid, 47011 Valladolid (Spain); Aguilera-Granja, F. [Instituto de Física, Universidad de San Luis Potosí, 78000 San Luis de Potosí (Mexico)

    2014-05-07

    Recently, Ar physisorption was used as a structural probe for the location of the Ti dopant atom in aluminium cluster cations, Al{sub n}Ti{sup +} [Lang et al., J. Am. Soc. Mass Spectrom. 22, 1508 (2011)]. As an experiment result, the lack of Ar complexes for n > n{sub c} determines the cluster size for which the Ti atom is located inside of an Al cage. To elucidate the decisive factors for the formation of endohedrally Al{sub n}Ti{sup +}, experimentalists proposed detailed computational studies as indispensable. In this work, we investigated, using the density functional theory, the structural and electronic properties of singly titanium doped cationic clusters, Al{sub n}Ti{sup +} (n = 16–21) as well as the adsorption of an Ar atom on them. The first endohedral doped cluster, with Ti encapsulated in a fcc-like cage skeleton, appears at n{sub c} = 21, which is the critical number consistent with the exohedral-endohedral transition experimentally observed. At this critical size the non-crystalline icosahedral growth pattern, related to the pure aluminium clusters, with the Ti atom in the surface, changes into a endohedral fcc-like pattern. The map of structural isomers, relative energy differences, second energy differences, and structural parameters were determined and analyzed. Moreover, we show the critical size depends on the net charge of the cluster, being different for the cationic clusters (n{sub c} = 21) and their neutral counterparts (n{sub c} = 20). For the Al {sub n} Ti {sup +} · Ar complexes, and for n < 21, the preferred Ar adsorption site is on top of the exohedral Ti atom, with adsorption energy in very good agreement with the experimental value. Instead, for n = 21, the Ar adsorption occurs on the top an Al atom with very low absorption energy. For all sizes the geometry of the Al{sub n}Ti{sup +} clusters keeps unaltered in the Ar-cluster complexes. This fact indicates that Ar adsorption does not influence the cluster structure, providing support

  17. Cluster shell model: I. Structure of 9Be, 9B

    Science.gov (United States)

    Della Rocca, V.; Iachello, F.

    2018-05-01

    We calculate energy spectra, electromagnetic transition rates, longitudinal and transverse electron scattering form factors and log ft values for beta decay in 9Be, 9B, within the framework of a cluster shell model. By comparing with experimental data, we find strong evidence for the structure of these nuclei to be two α-particles in a dumbbell configuration with Z2 symmetry, plus an additional nucleon.

  18. Electronic structure of vacancies and vacancy clusters in simple metals

    International Nuclear Information System (INIS)

    Manninen, M.; Nieminen, R.M.

    1978-05-01

    The self-consistent density functional approach has been applied in a study of electronic properties of vacancies and vacancy clusters in simple metals. The electron density profiles and potentials have been obtained for spherical voids of varying size. The formation energies and residual resistivities have been calculated for vacancies using both perturbational and variational inclusion of discrete lattice effects. The relation of the void properties to the plane surface ones is studied, and the inadequacy of the jellium-based methods to high-index faces is demonstrated. (author)

  19. Pronounced cluster-size effects: gas-phase reactivity of bare vanadium cluster cations V(n)+ (n = 1-7) toward methanol.

    Science.gov (United States)

    Feyel, Sandra; Schröder, Detlef; Schwarz, Helmut

    2009-05-14

    Mass spectrometric experiments are used to examine the size-dependent interactions of bare vanadium cluster cations V(n)(+) (n = 1-7) with methanol. The reactivity patterns exhibit enormous size effects throughout the range of clusters investigated. For example, dehydrogenation of methanol to produce V(n)OC(+) is only brought about by clusters with n > or = 3. Atomic vanadium cation V(+) also is reactive, but instead of dehydrogenation of the alcohol, expulsions of either methane or a methyl radical take place. In marked contrast, the reaction efficiency of the dinuclear cluster V(2)(+) is extremely low. For the cluster cations V(n)(+) (n = 3-7), complete and efficient dehydrogenation of methanol to produce V(n)OC(+) and two hydrogen molecules prevails. DFT calculations shed light on the mechanism of the dehydrogenation of methanol by the smallest reactive cluster cation V(3)(+) and propose the occurrence of chemisorption concomitant with C-O bond cleavage rather than adsorption of an intact carbon monoxide molecule by the cluster.

  20. Effects of incident cluster size, substrate temperature, and incident energy on bombardment of Ni clusters onto Cu (0 0 1) surface studied using molecular dynamics simulation

    International Nuclear Information System (INIS)

    Lin, Shiang-Jiun; Wu, Cheng-Da; Fang, Te-Hua; Chen, Guan-Hung

    2012-01-01

    The bombardment process of a Ni cluster onto a Cu (0 0 1) surface is studied using molecular dynamics (MD) simulations based on the tight-binding second-moment approximation (TB-SMA) many-body potential. The effects of incident cluster size, substrate temperature, and incident energy are evaluated in terms of molecular trajectories, kinetic energy, stress, self-diffusion coefficient, and sputtering yield. The simulation results clearly show that the penetration depth and Cu surface damage increase with increasing incident cluster size for a given incident energy per atom. The self-diffusion coefficient and the penetration depth of a cluster significantly increase with increasing substrate temperature. An incident cluster can be scattered into molecules or atoms that become embedded in the surface after incidence. When the incident energy is increased, the number of volcano-like defects and the penetration depth increase. A high sputtering yield can be obtained by increasing the incident energy at high temperature. The sputtering yield significantly increases with cluster size when the incident energy is above 5 eV/atom.

  1. PREDICTED SIZES OF PRESSURE-SUPPORTED HI CLOUDS IN THE OUTSKIRTS OF THE VIRGO CLUSTER

    Energy Technology Data Exchange (ETDEWEB)

    Burkhart, Blakesley; Loeb, Abraham [Harvard-Smithsonian Center for Astrophysics, 60 Garden St. Cambridge, MA (United States)

    2016-06-10

    Using data from the ALFALFA AGES Arecibo HI survey of galaxies and the Virgo cluster X-ray pressure profiles from XMM-Newton , we investigate the possibility that starless dark HI clumps, also known as “dark galaxies,” are supported by external pressure in the surrounding intercluster medium. We find that the starless HI clump masses, velocity dispersions, and positions allow these clumps to be in pressure equilibrium with the X-ray gas near the virial radius of the Virgo cluster. We predict the sizes of these clumps to range from 1 to 10 kpc, in agreement with the range of sizes found for spatially resolved HI starless clumps outside of Virgo. Based on the predicted HI surface density of the Virgo sources, as well as a sample of other similar resolved ALFALFA HI dark clumps with follow-up optical/radio observations, we predict that most of the HI dark clumps are on the cusp of forming stars. These HI sources therefore mark the transition between starless HI clouds and dwarf galaxies with stars.

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

    Directory of Open Access Journals (Sweden)

    Narbutis D.

    2015-09-01

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

  3. Stability patterns for a size-structured population model and its stage-structured counterpart

    DEFF Research Database (Denmark)

    Zhang, Lai; Pedersen, Michael; Lin, Zhigui

    2015-01-01

    In this paper we compare a general size-structured population model, where a size-structured consumer feeds upon an unstructured resource, to its simplified stage-structured counterpart in terms of equilibrium stability. Stability of the size-structured model is understood in terms of an equivale...... to the population level....

  4. From Globular Clusters to Tidal Dwarfs: Structure Formation in Tidal Tails

    Science.gov (United States)

    Knierman, K.; Hunsberger, S.; Gallagher, S.; Charlton, J.; Whitmore, B.; Hibbard, J.; Kundu, A.; Zaritsky, D.

    1999-12-01

    Galaxy interactions trigger star formation in tidal debris. How does this star formation depend on the local and global physical conditions? Using WFPC2/HST images, we investigate the range of structure within tidal tails of four classic ``Toomre Sequence'' mergers: NGC 4038/9 (``Antennae''), NGC 7252 (``Atoms for Peace''), NGC 3921, and NGC 3256. These tails contain a variety of stellar associations with sizes from globular clusters up to dwarf Irregulars. We explore whether there is a continuum between the two extremes. Our eight fields sample seven tidal tails at a variety of stages in the evolutionary sequence. Some of these tails are rich in HI while others are HI poor. Large tidal dwarfs are embedded in three of the tails. Using V and I WFPC2 images, we measure luminosities and colors of substructures within the tidal tails. The properties of globular cluster candidates in the tails will be contrasted with those of the hundreds of young clusters in the central regions of these mergers. We address whether globular clusters form and survive in the tidal tails and whether tidal dwarfs are composed of only young stars. By comparing the properties of structures in the tails of the four mergers with different ages, we examine systematic evolution of structure along the evolutionary sequence and as a function of HI content. We acknowledge support from NASA through STScI, and from NSF for an REU supplement for Karen Knierman.

  5. A pilot cluster randomized controlled trial of structured goal-setting following stroke.

    Science.gov (United States)

    Taylor, William J; Brown, Melanie; William, Levack; McPherson, Kathryn M; Reed, Kirk; Dean, Sarah G; Weatherall, Mark

    2012-04-01

    To determine the feasibility, the cluster design effect and the variance and minimal clinical importance difference in the primary outcome in a pilot study of a structured approach to goal-setting. A cluster randomized controlled trial. Inpatient rehabilitation facilities. People who were admitted to inpatient rehabilitation following stroke who had sufficient cognition to engage in structured goal-setting and complete the primary outcome measure. Structured goal elicitation using the Canadian Occupational Performance Measure. Quality of life at 12 weeks using the Schedule for Individualised Quality of Life (SEIQOL-DW), Functional Independence Measure, Short Form 36 and Patient Perception of Rehabilitation (measuring satisfaction with rehabilitation). Assessors were blinded to the intervention. Four rehabilitation services and 41 patients were randomized. We found high values of the intraclass correlation for the outcome measures (ranging from 0.03 to 0.40) and high variance of the SEIQOL-DW (SD 19.6) in relation to the minimally importance difference of 2.1, leading to impractically large sample size requirements for a cluster randomized design. A cluster randomized design is not a practical means of avoiding contamination effects in studies of inpatient rehabilitation goal-setting. Other techniques for coping with contamination effects are necessary.

  6. Structures of Pt clusters on graphene doped with nitrogen, boron, and silicon: a theoretical study

    Institute of Scientific and Technical Information of China (English)

    Dai Xian-Qi; Tang Ya-Nan; Dai Ya-Wei; Li Yan-Hui; Zhao Jian-Hua; Zhao Bao; Yang Zong-Xian

    2011-01-01

    The structures of Pt clusters on nitrogen-, boron-, silicon- doped graphenes are theoretically studied using densityfunctional theory. These dopants (nitrogen, boron and silicon) each do not induce a local curvature in the graphene and the doped graphenes all retain their planar form. The formation energy of the silicon-graphene system is lower than those of the nitrogen-, boron-doped graphenes, indicating that the silicon atom is easier to incorporate into the graphene.All the substitutional impurities enhance the interaction between the Pt atom and the graphene. The adsorption energy of a Pt adsorbed on the silicon-doped graphene is much higher than those on the nitrogen- and boron-doped graphenes.The doped silicon atom can provide more charges to enhance the Pt-graphene interaction and the formation of Pt clusters each with a large size. The stable structures of Pt clusters on the doped-graphenes are dimeric, triangle and tetrahedron with the increase of the Pt coverage. Of all the studied structures, the tetrahedron is the most stable cluster which has the least influence on the planar surface of doped-graphene.

  7. Aggregate size and structure determination of nanomaterials in physiological media: importance of dynamic evolution

    Science.gov (United States)

    Afrooz, A. R. M. Nabiul; Hussain, Saber M.; Saleh, Navid B.

    2014-12-01

    Most in vitro nanotoxicological assays are performed after 24 h exposure. However, in determining size and shape effect of nanoparticles in toxicity assays, initial characterization data are generally used to describe experimental outcome. The dynamic size and structure of aggregates are typically ignored in these studies. This brief communication reports dynamic evolution of aggregation characteristics of gold nanoparticles. The study finds that gradual increase in aggregate size of gold nanospheres (AuNS) occurs up to 6 h duration; beyond this time period, the aggregation process deviates from gradual to a more abrupt behavior as large networks are formed. Results of the study also show that aggregated clusters possess unique structural conformation depending on nominal diameter of the nanoparticles. The differences in fractal dimensions of the AuNS samples likely occurred due to geometric differences, causing larger packing propensities for smaller sized particles. Both such observations can have profound influence on dosimetry for in vitro nanotoxicity analyses.

  8. Investigation of the cluster structure in aqueous suspensions of nanodiamonds by small-angle neutron scattering

    Directory of Open Access Journals (Sweden)

    L. A. Bulavin

    2015-07-01

    Full Text Available The paper presents the results of the structural study of various types of the water-detonation nanodiamond liquid systems, which are obtained by small-angle scattering of thermal neutrons. It was shown that in the mass fraction range (0.3 - 1.8 % the experimental spectra are well described by a two-level model of unified exponential/power-law approach. The resulting structural parameters allowed us to estimate the aggregation number in the studied systems. Sizes of the nanodiamond particles and their clusters are found as well as the fractal dimension of the latter.

  9. Investigation of the cluster structure in aqueous suspensions of nanodiamonds by small-angle neutron scattering

    International Nuclear Information System (INIS)

    Bulavin, L.A.; Tomchuk, O.V.; Avdeev, M.V.

    2015-01-01

    The paper presents the results of the structural study of various types of the water-detonation nanodiamond liquid systems, which are obtained by small-angle scattering of thermal neutrons. It was shown that in the mass fraction range (0.3/1.8) % the experimental spectra are well described by a two-level model of unified exponential/power-law approach. The resulting structural parameters allowed us to estimate the aggregation number in the studied systems. Sizes of the nanodiamond particles and their clusters are found as well as the fractal dimension of the latter

  10. A microgrid cluster structure and its autonomous coordination control strategy

    DEFF Research Database (Denmark)

    Zhou, Xiaoping; Zhou, Leming; Chen, Yandong

    2018-01-01

    This paper proposes a microgrid cluster structure and its autonomous coordination control strategy. Unlike existing microgrids that are purely AC or DC, the microgrid cluster studied here is an interconnected system with multiple AC and DC microgrids, which enables mutual power support among...... control method combining the normalized droop-based control and adaptive control is proposed for PEU, which can effectively realize mutual power support among microgrids and reduce the bus voltage or frequency deviation in microgrids. In addition, the adaptive control strategy of PEU can ensure...... that the bigger the normalized index of microgrid is, the larger the active power exchange coefficient is, which can make all of microgrids operate around the rated state as much as possible. Besides, EP is mainly used to balance the system power, and the hierarchical coordinated control method of EP is proposed...

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

    International Nuclear Information System (INIS)

    Dumitrescu, O.; Cioaca, C.

    1994-06-01

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

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

    Science.gov (United States)

    Middleton, Sarah A; Kim, Junhyong

    2014-11-01

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

  13. Application of digital image processing methods on the cluster structure at the wall of a circulating fluidized bed

    Energy Technology Data Exchange (ETDEWEB)

    Li, Hai-guang; Zhao, Zeng-wu; Li, Bao-wei; Wu, Wen-fei [Inner Mongolia Univ. of Science and Technology, Baotou (China). School of Environment and Energy

    2013-07-01

    This paper describes experiments to investigate the cluster structure of gas-particle flow at the wall region of a circulating fluidized bed (CFB). The setup is in a cold scale-model circulating fluidized bed with a riser that has a 0.30 m 0.28 m cross-section and is 2.9 m tall. A video camera was utilized to visualize the cluster structure through a transparent Plexiglas wall. An image processing system was used to analyze images, which were obtained under different superficial gas velocities and solid circulating rates. The results show that distinctly different cluster structures exist in the different operating conditions, which the number, shape and size of the clusters are affected by main air flow.

  14. Ionic cluster size distributions of swollen nafion/sulfated beta-cyclodextrin membranes characterized by nuclear magnetic resonance cryoporometry.

    Science.gov (United States)

    Jeon, Jae-Deok; Kwak, Seung-Yeop

    2007-08-16

    Nafion/sb-CD membranes were prepared by mixing 5 wt% Nafion solution with H+-form sulfated beta-cyclodextrin (sb-CD), and their water uptakes, ion exchange capacities (IECs), and ionic cluster size distributions were measured. Gravimetric and thermogravimetric measurements showed that the water uptake of the membranes increased with increases in their sb-CD content. The IECs of the membrane were measured with acid-base titration and found to increase with increases in the sb-CD content, reaching 0.96 mequiv/g for NC5 ("NCx" denotes a Nafion/sb-CD composite membrane containing x wt% of sb-CD). The cluster-correlation peaks and ionic cluster size distributions of the water-swollen membranes were determined using small-angle X-ray scattering (SAXS) and 1H nuclear magnetic resonance (NMR) cryoporometry, respectively. The SAXS experiments confirmed that increases in the sb-CD content of the membranes shifted the maximum SAXS peaks to lower angles, indicating an increase in the cluster correlation peak. NMR cryoporometry is based on the theory of the melting point depression, Delta Tm, of a liquid confined within a pore, which is dependent on the pore diameter. The melting point depression was determined by analyzing the variation of the NMR signal intensity with temperature. Our analysis of the intensity-temperature (IT) curves showed that the ionic cluster size distribution gradually became broader with increases in the membrane sb-CD content due to the increased water content, indicating an increase in the ionic cluster size. This result indicates that the presence of sb-CD with its many sulfonic acid sites in the Nafion membranes results in increases in the ionic cluster size as well as in the water uptake and the IEC. We conclude that NMR cryoporometry provides a method for determining the ionic cluster size on the nanometer scale in an aqueous environment, which cannot be obtained using other methods.

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

    International Nuclear Information System (INIS)

    Akdeniz, Z.; Tosi, M.P.

    2000-08-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-01-01

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

  17. Scale size and life time of energy conversion regions observed by Cluster in the plasma sheet

    Directory of Open Access Journals (Sweden)

    M. Hamrin

    2009-11-01

    Full Text Available In this article, and in a companion paper by Hamrin et al. (2009 [Occurrence and location of concentrated load and generator regions observed by Cluster in the plasma sheet], we investigate localized energy conversion regions (ECRs in Earth's plasma sheet. From more than 80 Cluster plasma sheet crossings (660 h data at the altitude of about 15–20 RE in the summer and fall of 2001, we have identified 116 Concentrated Load Regions (CLRs and 35 Concentrated Generator Regions (CGRs. By examining variations in the power density, E·J, where E is the electric field and J is the current density obtained by Cluster, we have estimated typical values of the scale size and life time of the CLRs and the CGRs. We find that a majority of the observed ECRs are rather stationary in space, but varying in time. Assuming that the ECRs are cylindrically shaped and equal in size, we conclude that the typical scale size of the ECRs is 2 RE≲ΔSECR≲5 RE. The ECRs hence occupy a significant portion of the mid altitude plasma sheet. Moreover, the CLRs appear to be somewhat larger than the CGRs. The life time of the ECRs are of the order of 1–10 min, consistent with the large scale magnetotail MHD simulations of Birn and Hesse (2005. The life time of the CGRs is somewhat shorter than for the CLRs. On time scales of 1–10 min, we believe that ECRs rise and vanish in significant regions of the plasma sheet, possibly oscillating between load and generator character. It is probable that at least some of the observed ECRs oscillate energy back and forth in the plasma sheet instead of channeling it to the ionosphere.

  18. Diffusion of two-dimensional epitaxial clusters on metal (100) surfaces: Facile versus nucleation-mediated behavior and their merging for larger sizes

    International Nuclear Information System (INIS)

    Lai, King C.; Liu, Da-Jiang; Evans, James W.

    2017-01-01

    For diffusion of two-dimensional homoepitaxial clusters of N atoms on metal(100) surfaces mediated by edge atom hopping, macroscale continuum theory suggests that the diffusion coefficient scales like DN ~ N -β with β = 3/2. However, we find quite different and diverse behavior in multiple size regimes. These include: (i) facile diffusion for small sizes N < 9; (ii) slow nucleation-mediated diffusion with small β < 1 for “perfect” sizes N = N p = L 2 or L(L+1), for L = 3, 4,… having unique ground state shapes, for moderate sizes 9 ≤ N ≤ O(10 2 ); the same also applies for N = N p +3, N p + 4,… (iii) facile diffusion but with large β > 2 for N = Np + 1 and N p + 2 also for moderate sizes 9 ≤ N ≤ O(10 2 ); (iv) merging of the above distinct branches and subsequent anomalous scaling with 1 ≲ β < 3/2, reflecting the quasi-facetted structure of clusters, for larger N = O(10 2 ) to N = O(10 3 ); and (v) classic scaling with β = 3/2 for very large N = O(103) and above. The specified size ranges apply for typical model parameters. We focus on the moderate size regime where show that diffusivity cycles quasi-periodically from the slowest branch for N p + 3 (not Np) to the fastest branch for Np + 1. Behavior is quantified by Kinetic Monte Carlo simulation of an appropriate stochastic lattice-gas model. However, precise analysis must account for a strong enhancement of diffusivity for short time increments due to back-correlation in the cluster motion. Further understanding of this enhancement, of anomalous size scaling behavior, and of the merging of various branches, is facilitated by combinatorial analysis of the number of the ground state and low-lying excited state cluster configurations, and also of kink populations.

  19. Distinguishing crystallite size effects from those of structural disorder ...

    Indian Academy of Sciences (India)

    Administrator

    Both crystallite size effects and structural disorder contribute to the broadening of lines in .... ple contributions to the peak profiles. ... the fit is then corrected by accounting for sample ... Authors thank the Department of Science and Tech-.

  20. Interlinking backscatter, grain size and benthic community structure

    Science.gov (United States)

    McGonigle, Chris; Collier, Jenny S.

    2014-06-01

    The relationship between acoustic backscatter, sediment grain size and benthic community structure is examined using three different quantitative methods, covering image- and angular response-based approaches. Multibeam time-series backscatter (300 kHz) data acquired in 2008 off the coast of East Anglia (UK) are compared with grain size properties, macrofaunal abundance and biomass from 130 Hamon and 16 Clamshell grab samples. Three predictive methods are used: 1) image-based (mean backscatter intensity); 2) angular response-based (predicted mean grain size), and 3) image-based (1st principal component and classification) from Quester Tangent Corporation Multiview software. Relationships between grain size and backscatter are explored using linear regression. Differences in grain size and benthic community structure between acoustically defined groups are examined using ANOVA and PERMANOVA+. Results for the Hamon grab stations indicate significant correlations between measured mean grain size and mean backscatter intensity, angular response predicted mean grain size, and 1st principal component of QTC analysis (all p PERMANOVA for the Hamon abundance shows benthic community structure was significantly different between acoustic groups for all methods (p ≤ 0.001). Overall these results show considerable promise in that more than 60% of the variance in the mean grain size of the Clamshell grab samples can be explained by mean backscatter or acoustically-predicted grain size. These results show that there is significant predictive capacity for sediment characteristics from multibeam backscatter and that these acoustic classifications can have ecological validity.

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

    Directory of Open Access Journals (Sweden)

    Michael S Lee

    2009-07-01

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

  2. Human population structure detection via multilocus genotype clustering

    Directory of Open Access Journals (Sweden)

    Starmer Joshua

    2007-06-01

    Full Text Available Abstract Background We describe a hierarchical clustering algorithm for using Single Nucleotide Polymorphism (SNP genetic data to assign individuals to populations. The method does not assume Hardy-Weinberg equilibrium and linkage equilibrium among loci in sample population individuals. Results We show that the algorithm can assign sample individuals highly accurately to their corresponding ethnic groups in our tests using HapMap SNP data and it is also robust to admixed populations when tested with Perlegen SNP data. Moreover, it can detect fine-scale population structure as subtle as that between Chinese and Japanese by using genome-wide high-diversity SNP loci. Conclusion The algorithm provides an alternative approach to the popular STRUCTURE program, especially for fine-scale population structure detection in genome-wide association studies. This is the first successful separation of Chinese and Japanese samples using random SNP loci with high statistical support.

  3. Comparing cluster-level dynamic treatment regimens using sequential, multiple assignment, randomized trials: Regression estimation and sample size considerations.

    Science.gov (United States)

    NeCamp, Timothy; Kilbourne, Amy; Almirall, Daniel

    2017-08-01

    Cluster-level dynamic treatment regimens can be used to guide sequential treatment decision-making at the cluster level in order to improve outcomes at the individual or patient-level. In a cluster-level dynamic treatment regimen, the treatment is potentially adapted and re-adapted over time based on changes in the cluster that could be impacted by prior intervention, including aggregate measures of the individuals or patients that compose it. Cluster-randomized sequential multiple assignment randomized trials can be used to answer multiple open questions preventing scientists from developing high-quality cluster-level dynamic treatment regimens. In a cluster-randomized sequential multiple assignment randomized trial, sequential randomizations occur at the cluster level and outcomes are observed at the individual level. This manuscript makes two contributions to the design and analysis of cluster-randomized sequential multiple assignment randomized trials. First, a weighted least squares regression approach is proposed for comparing the mean of a patient-level outcome between the cluster-level dynamic treatment regimens embedded in a sequential multiple assignment randomized trial. The regression approach facilitates the use of baseline covariates which is often critical in the analysis of cluster-level trials. Second, sample size calculators are derived for two common cluster-randomized sequential multiple assignment randomized trial designs for use when the primary aim is a between-dynamic treatment regimen comparison of the mean of a continuous patient-level outcome. The methods are motivated by the Adaptive Implementation of Effective Programs Trial which is, to our knowledge, the first-ever cluster-randomized sequential multiple assignment randomized trial in psychiatry.

  4. Mechanistic study on lowering the sensitivity of positive atmospheric pressure photoionization mass spectrometric analyses: size-dependent reactivity of solvent clusters.

    Science.gov (United States)

    Ahmed, Arif; Choi, Cheol Ho; Kim, Sunghwan

    2015-11-15

    Understanding the mechanism of atmospheric pressure photoionization (APPI) is important for studies employing APPI liquid chromatography/mass spectrometry (LC/MS). In this study, the APPI mechanism for polyaromatic hydrocarbon (PAH) compounds dissolved in toluene and methanol or water mixture was investigated by use of MS analysis and quantum mechanical simulation. In particular, four different mechanisms that could contribute to the signal reduction were considered based on a combination of MS data and quantum mechanical calculations. The APPI mechanism is clarified by combining MS data and density functional theory (DFT) calculations. To obtain MS data, a positive-mode (+) APPI Q Exactive Orbitrap mass spectrometer was used to analyze each solution. DFT calculations were performed using the general atomic and molecular electronic structure system (GAMESS). The experimental results indicated that methanol significantly reduced the signal in (+) APPI, but no significative signal reduction was observed when water was used as a co-solvent with toluene. The signal reduction is more significant especially for molecular ions than for protonated ions. Therefore, important information about the mechanism of methanol-induced signal reduction in (+) APPI-MS can be gained due its negative impact on APPI efficiency. The size-dependent reactivity of methanol clusters ((CH3 OH)n , n = 1-8) is an important factor in determining the sensitivity of (+) APPI-MS analyses. Clusters can compete with toluene radical ions for electrons. The reactivity increases as the sizes of the methanol clusters increase and this effect can be caused by the size-dependent ionization energy of the solvent clusters. The resulting increase in cluster reactivity explains the flow rate and temperature-dependent signal reduction observed in the analytes. Based on the results presented here, minimizing the sizes of methanol clusters can improve the sensitivity of LC/(+)-APPI-MS. Copyright © 2015 John

  5. From Globular Clusters to Tidal Dwarfs: Structure Formation in the Tidal Tails of Merging Pairs

    Science.gov (United States)

    Knierman, K. A.; Gallagher, S. C.; Charlton, J. C.; Hunsberger, S. D.; Whitmore, B. C.; Kundu, A.; Hibbard, J. E.; Zaritsky, D. F.

    2001-05-01

    Using V and I images obtained with the Wide Field Planetary Camera 2 (WFPC2) of the Hubble Space Telescope, we investigate compact stellar structures within tidal tails. Six regions of tidal debris in the four classic ``Toomre Sequence'' mergers: NGC 4038/9 (``Antennae''), NGC 3256, NGC 3921, and NGC 7252 (``Atoms for Peace'') have been studied in order to explore how the star formation depends upon the local and global physical conditions. These mergers sample a range of stages in the evolutionary sequence, and include HI--rich and HI--poor environments. The six tails are found to contain a variety of stellar structures, with sizes ranging from those of globular clusters up to those of dwarf galaxies. From V and I WFPC2 images, we measure the luminosities and colors of the star clusters. NGC 3256 is found to have a large population of young clusters lying along both tails, similar to those found in the inner region of the merger. In contrast, NGC 4038/9 has no clusters in the observed region of the tail, only less luminous point sources likely to be individual stars. NGC 3921 and NGC 7252 have small populations of clusters that are concentrated in certain regions of the tail, and particularly in the prominent tidal dwarfs in the eastern and western tails of NGC 7252. The two cluster--rich tails of NGC 3256 are not distinguished from the others by their ages or by their total HI masses. We acknowledge support from NASA through STScI, and from NSF for an REU supplement for Karen Knierman.

  6. Structural and electronic properties of V{sub 2}B{sub n} (n = 1–10) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Li-Nan; Jia, Jianfeng, E-mail: jiajf@dns.sxnu.edu.cn; Wu, Hai-Shun, E-mail: wuhs@mail.sxnu.edu.cn

    2015-09-28

    Highlights: • Ground state isomers of V{sub 2}B{sub n} clusters are presented. • The growth pattern of V{sub 2}B{sub n} clusters is discussed. • V{sub 2}B{sub 6} is found to be the magically stable cluster. • The different ground state structure of V{sub 2}B{sub n} from that of Ta{sub 2}B{sub n} is caused by the small atomic radius of V atom. - Abstract: Inspired by the discovery of a series of Ta{sub 2}B{sub n} clusters, the geometric structures, stabilities, and electronic properties of V{sub 2}B{sub n} clusters up to n = 10 have been systematically investigated based on the density-functional B3LYP method and the CCSD(T) method. Among the small size clusters, the V{sub 2}B{sub 5} cluster was observed to have different geometric motif than Sc{sub 2}B{sub 5}, Ti{sub 2}B{sub 5} and Ta{sub 2}B{sub 5}. For V{sub 2}B{sub n} clusters with an n ⩾ 6, the bipyramidal structure is energetically favored, as for Sc{sub 2}B{sub n} and Ti{sub 2}B{sub n}. The second-order difference of energies, binding energies, dissociation energies, vertical ionization potentials, vertical electron affinities and chemical hardness of the V{sub 2}B{sub n} clusters were calculated and analyzed. The V{sub 2}B{sub 6} cluster was determined to be stable thermodynamically and might be observed in a future experiment. To understand the stability of the V{sub 2}B{sub 6} cluster, a detailed inspection of its occupied valence orbitals was performed.

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

    DEFF Research Database (Denmark)

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

    2012-01-01

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

  8. Effect of charge state and stoichiometry on the structure and reactivity of nickel oxide clusters with CO

    Science.gov (United States)

    Johnson, Grant E.; Reilly, Nelly M.; Castleman, A. W., Jr.

    2009-02-01

    The collision induced fragmentation and reactivity of cationic and anionic nickel oxide clusters with carbon monoxide were studied experimentally using guided-ion-beam mass spectrometry. Anionic clusters with a stoichiometry containing one more oxygen atom than nickel atom (NiO2-, Ni2O3-, Ni3O4- and Ni4O5-) were found to exhibit dominant products resulting from the transfer of a single oxygen atom to CO, suggesting the formation of CO2. Of these four species, Ni2O3- and Ni4O5- were observed to be the most reactive having oxygen transfer products accounting for approximately 5% and 10% of the total ion intensity at a maximum pressure of 15 mTorr of CO. Our findings, therefore, indicate that anionic nickel oxide clusters containing an even number of nickel atoms and an odd number of oxygen atoms are more reactive than those with an odd number of nickel atoms and an even number of oxygen atoms. The majority of cationic nickel oxides, in contrast to anionic species, reacted preferentially through the adsorption of CO onto the cluster accompanied by the loss of either molecular O2 or nickel oxide units. The adsorption of CO onto positively charged nickel oxides, therefore, is exothermic enough to break apart the gas-phase clusters. Collision induced dissociation experiments, employing inert xenon gas, were also conducted to gain insight into the structural properties of nickel oxide clusters. The fragmentation products were found to vary considerably with size and stoichiometry as well as ionic charge state. In general, cationic clusters favored the collisional loss of molecular O2 while anionic clusters fragmented through the loss of both atomic oxygen and nickel oxide units. Our results provide insight into the effect of ionic charge state on the structure of nickel oxide clusters. Furthermore, we establish how the size and stoichiometry of nickel oxide clusters influences their ability to oxidize CO, an important reaction for environmental pollution abatement.

  9. Fishing degrades size structure of coral reef fish communities.

    Science.gov (United States)

    Robinson, James P W; Williams, Ivor D; Edwards, Andrew M; McPherson, Jana; Yeager, Lauren; Vigliola, Laurent; Brainard, Russell E; Baum, Julia K

    2017-03-01

    Fishing pressure on coral reef ecosystems has been frequently linked to reductions of large fishes and reef fish biomass. Associated impacts on overall community structure are, however, less clear. In size-structured aquatic ecosystems, fishing impacts are commonly quantified using size spectra, which describe the distribution of individual body sizes within a community. We examined the size spectra and biomass of coral reef fish communities at 38 US-affiliated Pacific islands that ranged in human presence from near pristine to human population centers. Size spectra 'steepened' steadily with increasing human population and proximity to market due to a reduction in the relative biomass of large fishes and an increase in the dominance of small fishes. Reef fish biomass was substantially lower on inhabited islands than uninhabited ones, even at inhabited islands with the lowest levels of human presence. We found that on populated islands size spectra exponents decreased (analogous to size spectra steepening) linearly with declining biomass, whereas on uninhabited islands there was no relationship. Size spectra were steeper in regions of low sea surface temperature but were insensitive to variation in other environmental and geomorphic covariates. In contrast, reef fish biomass was highly sensitive to oceanographic conditions, being influenced by both oceanic productivity and sea surface temperature. Our results suggest that community size structure may be a more robust indicator than fish biomass to increasing human presence and that size spectra are reliable indicators of exploitation impacts across regions of different fish community compositions, environmental drivers, and fisheries types. Size-based approaches that link directly to functional properties of fish communities, and are relatively insensitive to abiotic variation across biogeographic regions, offer great potential for developing our understanding of fishing impacts in coral reef ecosystems. © 2016

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  11. Structures, electronic properties and magnetisms of FeBN (N ≤ 15) clusters: density functional theory investigations

    International Nuclear Information System (INIS)

    Liu Huoyan; Lel Xueling; Chen Hang; Liu Zhifeng; Liu Liren; Zhu Hengjiang

    2011-01-01

    The equilibrium structures, electronic properties and magnetisms of FeB N (N ≤ 15) clusters have been investigated by generalized gradient approximation (GGA) of density functional theory at different spin multiplicities. The average atomic binding energies, second-order energy differences and gaps of ground-state structures are calculated and discussed. The results show that FeB 3 , FeB 8 , FeB 12 and FeB 14 possess relatively higher stabilities. Moreover, there is a distinct hybridization between the d orbital of Fe and the p orbital of B for the ground-state cluster. The total magnetic moment for groundstate cluster is mainly provided by 3 d orbital of Fe atom, and exhibits the odd-even oscillation tendency with the increasing of cluster size. (authors)

  12. Towards Cluster-Assembled Materials of True Monodispersity in Size and Chemical Environment: Synthesis, Dynamics and Activity

    Science.gov (United States)

    2016-10-27

    thermodynamic and kinetic cluster size control on periodically wet - table surfaces, new questions came up concerning the link between diffusivity and...from ring-hollow (H,F) to ring-bridge (B). Left: STM annealing series (50×50 nm2), Moiré cell scheme and cluster position evaluation. Pd clus- ters...growth at T>700 K. Below: Measured and theoretically simulated (insets) STM images of various stages in the dehydrogenation process upon annealing

  13. Galaxy clusters, type Ia supernovae and the fine structure constant

    Energy Technology Data Exchange (ETDEWEB)

    Holanda, R.F.L. [Departamento de Física, Universidade Estadual da Paraíba, street Baraúnas, Campina Grande, PB, 58429-500 (Brazil); Busti, V.C. [Departamento de Física Matemática, Instituto de Física, Universidade de São Paulo, CP 66318, São Paulo, SP, CEP 05508-090 Brazil (Brazil); Colaço, L.R. [Departamento de Física, Universidade Federal de Campina Grande, street Aprígio Veloso, Campina Grande, PB, 58429-900 (Brazil); Alcaniz, J.S. [Observatório Nacional, Street José Cristino, Rio de Janeiro, RJ, 20921-400 (Brazil); Landau, S.J., E-mail: holanda@uepb.edu.br, E-mail: viniciusbusti@gmail.com, E-mail: colacolrc@gmail.com, E-mail: alcaniz@on.br, E-mail: slandau@df.uba.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Viamonte, Buenos Aires, 1053 Argentina (Argentina)

    2016-08-01

    As is well known, measurements of the Sunyaev-Zeldovich effect can be combined with observations of the X-ray surface brightness of galaxy clusters to estimate the angular diameter distance to these structures. In this paper, we show that this technique depends on the fine structure constant, α. Therefore, if α is a time-dependent quantity, e.g., α = α{sub 0}φ( z ), where φ is a function of redshift, we argue that current data do not provide the real angular diameter distance, D {sub A}( z ), to the cluster, but instead D {sub A}{sup data}( z ) = φ( z ){sup 2} D {sub A}( z ). We use this result to derive constraints on a possible variation of α for a class of dilaton runaway models considering a sample of 25 measurements of D {sub A}{sup data}( z ) in redshift range 0.023 < z < 0.784 and estimates of D {sub A}( z ) from current type Ia supernovae observations. We find no significant indication of variation of α with the present data.

  14. 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

  15. Quantum-Size Dependence of the Energy for Vacancy Formation in Charged Small Metal Clusters. Drop Model

    Science.gov (United States)

    Pogosov, V. V.; Reva, V. I.

    2018-04-01

    Self-consistent computations of the monovacancy formation energy are performed for Na N , Mg N , and Al N (12 < N ≤ 168) spherical clusters in the drop model for stable jelly. Scenarios of the Schottky vacancy formation and "bubble vacancy blowing" are considered. It is shown that the asymptotic behavior of the size dependences of the energy for the vacancy formation by these two mechanisms is different and the difference between the characteristics of a charged and neutral cluster is entirely determined by the difference between the ionization potentials of clusters and the energies of electron attachment to them.

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

    DEFF Research Database (Denmark)

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

    2003-01-01

    that in this way all known global minimum structures of the Lennard-Jones (LJ) clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic numbers sequence for the clusters of noble gases atoms and compare...

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

    Energy Technology Data Exchange (ETDEWEB)

    1992-01-01

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

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

    DEFF Research Database (Denmark)

    Harder, Tim; Borg, Mikael; Boomsma, Wouter

    2011-01-01

    trajectories. Results: We present Pleiades, a novel approach to clustering protein structures with a rigorous mathematical underpinning. The method approximates clustering based on the root mean square deviation by rst mapping structures to Gauss integral vectors – which were introduced by Røgen and co......-workers – and subsequently performing K-means clustering. Conclusions: Compared to current methods, Pleiades dramatically improves on the time needed to perform clustering, and can cluster a signicantly larger number of structures, while providing state-ofthe- art results. The number of low energy structures generated...

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

    International Nuclear Information System (INIS)

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

    2000-01-01

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

  20. α cluster structures in unbound states in 19Ne

    Science.gov (United States)

    Otani, Reiji; Iwasaki, Masataka; Ito, Makoto

    2016-06-01

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

  1. Size exclusion chromatography for semipreparative scale separation of Au38(SR)24 and Au40(SR)24 and larger clusters.

    Science.gov (United States)

    Knoppe, Stefan; Boudon, Julien; Dolamic, Igor; Dass, Amala; Bürgi, Thomas

    2011-07-01

    Size exclusion chromatography (SEC) on a semipreparative scale (10 mg and more) was used to size-select ultrasmall gold nanoclusters (<2 nm) from polydisperse mixtures. In particular, the ubiquitous byproducts of the etching process toward Au(38)(SR)(24) (SR, thiolate) clusters were separated and gained in high monodispersity (based on mass spectrometry). The isolated fractions were characterized by UV-vis spectroscopy, MALDI mass spectrometry, HPLC, and electron microscopy. Most notably, the separation of Au(38)(SR)(24) and Au(40)(SR)(24) clusters is demonstrated.

  2. Market size and vertical structure in the rail way industry

    OpenAIRE

    Matsushima, Noriaki; Mizutani, Fumitoshi

    2011-01-01

    We provide a theoretical framework to discuss the relation between market size and vertical structure in the railway industry. The framework is based on a simple downstream monopoly model with two input suppliers, labor forces and the rail infrastructure firm. The operation of the downstream firm (i.e., the train operating firm) generates costs on the rail infrastructure firm. We show that the downstream firm with a larger market size is more likely to integrate with the rail infrastructure f...

  3. Size-selected methyl lactate clusters: fragmentation and spectroscopic fingerprints of chiral recognition

    Czech Academy of Sciences Publication Activity Database

    Fárník, Michal; Weimann, M.; Steinbach, Ch.; Buck, U.; Borho, N.; Adler, T. B.; Suhm, M. A.

    2006-01-01

    Roč. 8, č. 10 (2006), s. 1148-1158 ISSN 1463-9076 Grant - others:Deutsche Forschungsgemeinschaft(DE) SFB 357; Deutsche Forschungsgemeinschaft(DE) GRK 782 Institutional research plan: CEZ:AV0Z40400503 Keywords : electron-bombardment fragmentation * methanol clusters * methanol clusters * water clusters Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.892, year: 2006

  4. A size-structured model of bacterial growth and reproduction.

    Science.gov (United States)

    Ellermeyer, S F; Pilyugin, S S

    2012-01-01

    We consider a size-structured bacterial population model in which the rate of cell growth is both size- and time-dependent and the average per capita reproduction rate is specified as a model parameter. It is shown that the model admits classical solutions. The population-level and distribution-level behaviours of these solutions are then determined in terms of the model parameters. The distribution-level behaviour is found to be different from that found in similar models of bacterial population dynamics. Rather than convergence to a stable size distribution, we find that size distributions repeat in cycles. This phenomenon is observed in similar models only under special assumptions on the functional form of the size-dependent growth rate factor. Our main results are illustrated with examples, and we also provide an introductory study of the bacterial growth in a chemostat within the framework of our model.

  5. Structural profiles of human miRNA families from pairwise clustering

    DEFF Research Database (Denmark)

    Kaczkowski, Bogumil; Þórarinsson, Elfar; Reiche, Kristin

    2009-01-01

    secondary structure already predicted, little is known about the patterns of structural conservation among pre-miRNAs. We address this issue by clustering the human pre-miRNA sequences based on pairwise, sequence and secondary structure alignment using FOLDALIGN, followed by global multiple alignment...... of obtained clusters by WAR. As a result, the common secondary structure was successfully determined for four FOLDALIGN clusters: the RF00027 structural family of the Rfam database and three clusters with previously undescribed consensus structures. Availability: http://genome.ku.dk/resources/mirclust...

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

    International Nuclear Information System (INIS)

    Priyanka,; Dharamvir, Keya; Sharma, Hitesh

    2011-01-01

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

  7. Differences in Flower Transcriptome between Grapevine Clones Are Related to Their Cluster Compactness, Fruitfulness, and Berry Size

    Directory of Open Access Journals (Sweden)

    Jérôme Grimplet

    2017-04-01

    Full Text Available Grapevine cluster compactness has a clear impact on fruit quality and health status, as clusters with greater compactness are more susceptible to pests and diseases and ripen more asynchronously. Different parameters related to inflorescence and cluster architecture (length, width, branching, etc., fruitfulness (number of berries, number of seeds and berry size (length, width contribute to the final level of compactness. From a collection of 501 clones of cultivar Garnacha Tinta, two compact and two loose clones with stable differences for cluster compactness-related traits were selected and phenotyped. Key organs and developmental stages were selected for sampling and transcriptomic analyses. Comparison of global gene expression patterns in flowers at the end of bloom allowed identification of potential gene networks with a role in determining the final berry number, berry size and ultimately cluster compactness. A large portion of the differentially expressed genes were found in networks related to cell division (carbohydrates uptake, cell wall metabolism, cell cycle, nucleic acids metabolism, cell division, DNA repair. Their greater expression level in flowers of compact clones indicated that the number of berries and the berry size at ripening appear related to the rate of cell replication in flowers during the early growth stages after pollination. In addition, fluctuations in auxin and gibberellin signaling and transport related gene expression support that they play a central role in fruit set and impact berry number and size. Other hormones, such as ethylene and jasmonate may differentially regulate indirect effects, such as defense mechanisms activation or polyphenols production. This is the first transcriptomic based analysis focused on the discovery of the underlying gene networks involved in grapevine traits of grapevine cluster compactness, berry number and berry size.

  8. Differences in Flower Transcriptome between Grapevine Clones Are Related to Their Cluster Compactness, Fruitfulness, and Berry Size.

    Science.gov (United States)

    Grimplet, Jérôme; Tello, Javier; Laguna, Natalia; Ibáñez, Javier

    2017-01-01

    Grapevine cluster compactness has a clear impact on fruit quality and health status, as clusters with greater compactness are more susceptible to pests and diseases and ripen more asynchronously. Different parameters related to inflorescence and cluster architecture (length, width, branching, etc.), fruitfulness (number of berries, number of seeds) and berry size (length, width) contribute to the final level of compactness. From a collection of 501 clones of cultivar Garnacha Tinta, two compact and two loose clones with stable differences for cluster compactness-related traits were selected and phenotyped. Key organs and developmental stages were selected for sampling and transcriptomic analyses. Comparison of global gene expression patterns in flowers at the end of bloom allowed identification of potential gene networks with a role in determining the final berry number, berry size and ultimately cluster compactness. A large portion of the differentially expressed genes were found in networks related to cell division (carbohydrates uptake, cell wall metabolism, cell cycle, nucleic acids metabolism, cell division, DNA repair). Their greater expression level in flowers of compact clones indicated that the number of berries and the berry size at ripening appear related to the rate of cell replication in flowers during the early growth stages after pollination. In addition, fluctuations in auxin and gibberellin signaling and transport related gene expression support that they play a central role in fruit set and impact berry number and size. Other hormones, such as ethylene and jasmonate may differentially regulate indirect effects, such as defense mechanisms activation or polyphenols production. This is the first transcriptomic based analysis focused on the discovery of the underlying gene networks involved in grapevine traits of grapevine cluster compactness, berry number and berry size.

  9. Quantum size correction to the work function and the centroid of excess charge in positively ionized simple metal clusters

    Directory of Open Access Journals (Sweden)

    M. Payami

    2003-12-01

    Full Text Available  In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct position of the centroid of excess charge in positively charged simple metal clusters with different values . For this purpose, firstly we have calculated the self-consistent Kohn-Sham energies of neutral and singly-ionized clusters with sizes in the framework of local spin-density approximation and stabilized jellium model (SJM as well as simple jellium model (JM with rigid jellium. Secondly, we have fitted our results to the asymptotic ionization formulas both with and without the size correction to the work function. The results of fittings show that the formula containing the size correction predict a correct position of the centroid inside the jellium while the other predicts a false position, outside the jellium sphere.

  10. Quantum size correction to the work function and centroid of excess charge in positively ionized simple metal clusters

    International Nuclear Information System (INIS)

    Payami, M.

    2004-01-01

    In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct position of the centroid of excess charge in positively charged simple metal clusters with different r s values (2≤ r s ≥ 7). For this purpose, firstly we have calculated the self-consistent Kohn-Sham energies of neutral and singly-ionized clusters with sizes 2≤ N ≥100 in the framework of local spin-density approximation and stabilized jellium model as well as simple jellium model with rigid jellium. Secondly, we have fitted our results to the asymptotic ionization formulas both with and without the size correction to the work function. The results of fittings show that the formula containing the size correction predict a correct position of the centroid inside the jellium while the other predicts a false position, outside the jellium sphere

  11. Exploring the Potential of Different-Sized Supported Subnanometer Pt Clusters as Catalysts for Wet Chemical Applications

    KAUST Repository

    Rondelli, Manuel

    2017-05-10

    The use of physicochemical preparation techniques of metal clusters in the ultrahigh vacuum (UHV) allows for high control of cluster nuclearity and size distribution for fundamental studies in catalysis. Surprisingly, the potential of these systems as catalysts for organic chemistry transformations in solution has not been explored. To this end, single Pt atoms and Pt clusters with two narrow size distributions were prepared in the UHV and applied for the hydrogenation of p-chloronitrobenzene to p-chloroaniline in ethanol. Following the observation of very high catalytic turnovers (approaching the million molecules of p-nitroaniline formed per Pt cluster) and of size-dependent activity, this work addresses fundamental questions with respect to the suitability of these systems as heterogeneous catalysts for the conversion of solution-phase reagents. For this purpose, we employ scanning transmission electron microscopy (STEM) and X-ray photoelectron spectroscopy (XPS) characterization before and after reaction to assess the stability of the clusters on the support and the question of heterogeneity versus homogeneity in the catalytic process.

  12. The effect of clustering on lot quality assurance sampling: a probabilistic model to calculate sample sizes for quality assessments.

    Science.gov (United States)

    Hedt-Gauthier, Bethany L; Mitsunaga, Tisha; Hund, Lauren; Olives, Casey; Pagano, Marcello

    2013-10-26

    Traditional Lot Quality Assurance Sampling (LQAS) designs assume observations are collected using simple random sampling. Alternatively, randomly sampling clusters of observations and then individuals within clusters reduces costs but decreases the precision of the classifications. In this paper, we develop a general framework for designing the cluster(C)-LQAS system and illustrate the method with the design of data quality assessments for the community health worker program in Rwanda. To determine sample size and decision rules for C-LQAS, we use the beta-binomial distribution to account for inflated risk of errors introduced by sampling clusters at the first stage. We present general theory and code for sample size calculations.The C-LQAS sample sizes provided in this paper constrain misclassification risks below user-specified limits. Multiple C-LQAS systems meet the specified risk requirements, but numerous considerations, including per-cluster versus per-individual sampling costs, help identify optimal systems for distinct applications. We show the utility of C-LQAS for data quality assessments, but the method generalizes to numerous applications. This paper provides the necessary technical detail and supplemental code to support the design of C-LQAS for specific programs.

  13. On the electronic and geometrical structures of small atomic clusters

    International Nuclear Information System (INIS)

    Malrieu, J.P.; Maynau, D.

    1987-01-01

    This paper recalls the main challenges and difficulties of the theoretical study of small clusters of atoms. It briefly summarizes some informations concerning rare-gas clusters and clusters of normal elements such as C or Si. The main discussion is devoted to the small clusters of the simplest metal (Li), comparing the agreement and discrepancies between two crude models - the jellium model and the tight-binding one - with the most refined ab initio calculations. 28 refs

  14. Fabrication of large size alginate beads for three-dimensional cell-cluster culture

    Science.gov (United States)

    Zhang, Zhengtao; Ruan, Meilin; Liu, Hongni; Cao, Yiping; He, Rongxiang

    2017-08-01

    We fabricated large size alginate beads using a simple microfluidic device under a co-axial injection regime. This device was made by PDMS casting with a mold formed by small diameter metal and polytetrafluorothylene tubes. Droplets of 2% sodium alginate were generated in soybean oil through the device and then cross-linked in a 2% CaCl2 solution, which was mixed tween80 with at a concentration of 0.4 to 40% (w/v). Our results showed that the morphology of the produced alginate beads strongly depends on the tween80 concentration. With the increase of concentration of tween80, the shape of the alginate beads varied from semi-spherical to tailed-spherical, due to the decrease of interface tension between oil and cross-link solution. To access the biocompatibility of the approach, MCF-7 cells were cultured with the alginate beads, showing the formation of cancer cells clusters which might be useful for future studies.

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

    Indian Academy of Sciences (India)

    2015-08-01

    Aug 1, 2015 ... Collective clusterization approach of dynamical cluster decay model (DCM) has been ... fusion–fission process resulting in the emission of symmetric and/or ... represents the relative separation distance between two fragments or clusters ... decay constant λ or decay half-life T1/2 is defined as λ = (ln 2/T1/2) ...

  16. A new type of intelligent wireless sensing network for health monitoring of large-size structures

    Science.gov (United States)

    Lei, Ying; Liu, Ch.; Wu, D. T.; Tang, Y. L.; Wang, J. X.; Wu, L. J.; Jiang, X. D.

    2009-07-01

    In recent years, some innovative wireless sensing systems have been proposed. However, more exploration and research on wireless sensing systems are required before wireless systems can substitute for the traditional wire-based systems. In this paper, a new type of intelligent wireless sensing network is proposed for the heath monitoring of large-size structures. Hardware design of the new wireless sensing units is first studied. The wireless sensing unit mainly consists of functional modules of: sensing interface, signal conditioning, signal digitization, computational core, wireless communication and battery management. Then, software architecture of the unit is introduced. The sensing network has a two-level cluster-tree architecture with Zigbee communication protocol. Important issues such as power saving and fault tolerance are considered in the designs of the new wireless sensing units and sensing network. Each cluster head in the network is characterized by its computational capabilities that can be used to implement the computational methodologies of structural health monitoring; making the wireless sensing units and sensing network have "intelligent" characteristics. Primary tests on the measurement data collected by the wireless system are performed. The distributed computational capacity of the intelligent sensing network is also demonstrated. It is shown that the new type of intelligent wireless sensing network provides an efficient tool for structural health monitoring of large-size structures.

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

    International Nuclear Information System (INIS)

    Khanna, S.N.; Jena, P.

    1995-01-01

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

  18. Exploring the Potential of Different-Sized Supported Subnanometer Pt Clusters as Catalysts for Wet Chemical Applications

    KAUST Repository

    Rondelli, Manuel; Zwaschka, Gregor; Krause, Maximilian; Rö tzer, Marian D.; Hedhili, Mohamed N.; Hogerl, Manuel Peter; D’ Elia, Valerio; Schweinberger, Florian F.; Basset, Jean-Marie; Heiz, Ueli

    2017-01-01

    as catalysts for organic chemistry transformations in solution has not been explored. To this end, single Pt atoms and Pt clusters with two narrow size distributions were prepared in the UHV and applied for the hydrogenation of p-chloronitrobenzene to p

  19. Size Induced Structural and Magnetic Properties of Nanostructured ...

    African Journals Online (AJOL)

    Their structural and magnetic properties were investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM) and vibrating sample magnetometer (VSM) measurements. The average crystallite size of CoFe2O4was observed to increase from 23 to 65 nm as the annealing temperature was increased from ...

  20. Cluster magnetic field observations in the magnetosheath: four-point measurements of mirror structures

    Directory of Open Access Journals (Sweden)

    E. A. Lucek

    2001-09-01

    Full Text Available The Cluster spacecraft have returned the first simultaneous four-point measurements of the magnetosheath. We present an analysis of data recorded on 10 November 2000, when the four spacecrafts observed an interval of strong mirrorlike activity. Correlation analysis between spacecraft pairs is used to examine the scale size of the mirror structures in three dimensions. Two examples are presented which suggest that the scale size of mirror structures is ~ 1500–3000 km along the flow direction, and shortest along the magnetopause normal (< 600 km, which, in this case, is approximately perpendicular to both the mean magnetic field and the magnetosheath flow vector. Variations on scales of ~ 750–1000 km are found along the maximum variance direction. The level of correlation in this direction, however, and the time lag observed, are found to be variable. These first results suggest that variations occur on scales of the order of the spacecraft separation ( ~ 1000 km in at least two directions, but analysis of further examples and a statistical survey of structures observed with different magnetic field orientations and tetrahedral configurations will enable us to describe more fully the size and orientation of mirror structures.Key words. Magnetosphenic physics (magnetosheath; plasma waves and instabilities

  1. Cluster magnetic field observations in the magnetosheath: four-point measurements of mirror structures

    Directory of Open Access Journals (Sweden)

    E. A. Lucek

    Full Text Available The Cluster spacecraft have returned the first simultaneous four-point measurements of the magnetosheath. We present an analysis of data recorded on 10 November 2000, when the four spacecrafts observed an interval of strong mirrorlike activity. Correlation analysis between spacecraft pairs is used to examine the scale size of the mirror structures in three dimensions. Two examples are presented which suggest that the scale size of mirror structures is ~ 1500–3000 km along the flow direction, and shortest along the magnetopause normal (< 600 km, which, in this case, is approximately perpendicular to both the mean magnetic field and the magnetosheath flow vector. Variations on scales of ~ 750–1000 km are found along the maximum variance direction. The level of correlation in this direction, however, and the time lag observed, are found to be variable. These first results suggest that variations occur on scales of the order of the spacecraft separation ( ~ 1000 km in at least two directions, but analysis of further examples and a statistical survey of structures observed with different magnetic field orientations and tetrahedral configurations will enable us to describe more fully the size and orientation of mirror structures.

    Key words. Magnetosphenic physics (magnetosheath; plasma waves and instabilities

  2. Cluster fusion algorithm: application to Lennard-Jones clusters

    DEFF Research Database (Denmark)

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

    2006-01-01

    paths up to the cluster size of 150 atoms. We demonstrate that in this way all known global minima structures of the Lennard-Jones clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic number sequence......We present a new general theoretical framework for modelling the cluster structure and apply it to description of the Lennard-Jones clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing...... for the clusters of noble gas atoms and compare it with experimental observations. We report the striking correspondence of the peaks in the dependence of the second derivative of the binding energy per atom on cluster size calculated for the chain of the Lennard-Jones clusters based on the icosahedral symmetry...

  3. Cluster fusion algorithm: application to Lennard-Jones clusters

    DEFF Research Database (Denmark)

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

    2008-01-01

    paths up to the cluster size of 150 atoms. We demonstrate that in this way all known global minima structures of the Lennard-Jones clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic number sequence......We present a new general theoretical framework for modelling the cluster structure and apply it to description of the Lennard-Jones clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing...... for the clusters of noble gas atoms and compare it with experimental observations. We report the striking correspondence of the peaks in the dependence of the second derivative of the binding energy per atom on cluster size calculated for the chain of the Lennard-Jones clusters based on the icosahedral symmetry...

  4. Distance metric learning for complex networks: Towards size-independent comparison of network structures

    Science.gov (United States)

    Aliakbary, Sadegh; Motallebi, Sadegh; Rashidian, Sina; Habibi, Jafar; Movaghar, Ali

    2015-02-01

    Real networks show nontrivial topological properties such as community structure and long-tail degree distribution. Moreover, many network analysis applications are based on topological comparison of complex networks. Classification and clustering of networks, model selection, and anomaly detection are just some applications of network comparison. In these applications, an effective similarity metric is needed which, given two complex networks of possibly different sizes, evaluates the amount of similarity between the structural features of the two networks. Traditional graph comparison approaches, such as isomorphism-based methods, are not only too time consuming but also inappropriate to compare networks with different sizes. In this paper, we propose an intelligent method based on the genetic algorithms for integrating, selecting, and weighting the network features in order to develop an effective similarity measure for complex networks. The proposed similarity metric outperforms state of the art methods with respect to different evaluation criteria.

  5. Size effects in van der Waals clusters studied by spin and angle-resolved electron spectroscopy and multi-coincidence ion imaging

    International Nuclear Information System (INIS)

    Rolles, D; Pesic, Z D; Zhang, H; Bilodeau, R C; Bozek, J D; Berrah, N

    2007-01-01

    We have studied the valence and inner-shell photoionization of free rare-gas clusters by means of angle and spin resolved photoelectron spectroscopy and momentum resolving electron-multi-ion coincidence spectroscopy. The electron measurements probe the evolution of the photoelectron angular distribution and spin polarization parameters as a function of photon energy and cluster size, and reveal a strong cluster size dependence of the photoelectron angular distributions in certain photon energy regions. In contrast, the spin polarization parameter of the cluster photoelectrons is found to be very close to the atomic value for all covered photon energies and cluster sizes. The ion imaging measurements, which probe the fragmentation dynamics of multiply charged van der Waals clusters, also exhibit a pronounced cluster size dependence

  6. On the Structure of Cortical Microcircuits Inferred from Small Sample Sizes.

    Science.gov (United States)

    Vegué, Marina; Perin, Rodrigo; Roxin, Alex

    2017-08-30

    The structure in cortical microcircuits deviates from what would be expected in a purely random network, which has been seen as evidence of clustering. To address this issue, we sought to reproduce the nonrandom features of cortical circuits by considering several distinct classes of network topology, including clustered networks, networks with distance-dependent connectivity, and those with broad degree distributions. To our surprise, we found that all of these qualitatively distinct topologies could account equally well for all reported nonrandom features despite being easily distinguishable from one another at the network level. This apparent paradox was a consequence of estimating network properties given only small sample sizes. In other words, networks that differ markedly in their global structure can look quite similar locally. This makes inferring network structure from small sample sizes, a necessity given the technical difficulty inherent in simultaneous intracellular recordings, problematic. We found that a network statistic called the sample degree correlation (SDC) overcomes this difficulty. The SDC depends only on parameters that can be estimated reliably given small sample sizes and is an accurate fingerprint of every topological family. We applied the SDC criterion to data from rat visual and somatosensory cortex and discovered that the connectivity was not consistent with any of these main topological classes. However, we were able to fit the experimental data with a more general network class, of which all previous topologies were special cases. The resulting network topology could be interpreted as a combination of physical spatial dependence and nonspatial, hierarchical clustering. SIGNIFICANCE STATEMENT The connectivity of cortical microcircuits exhibits features that are inconsistent with a simple random network. Here, we show that several classes of network models can account for this nonrandom structure despite qualitative differences in

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2011-12-20

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

  8. Shell structures and chaos in nuclei and large metallic clusters

    International Nuclear Information System (INIS)

    Heiss, W.D.; University of the Witwatersrand, Johannesburg; Nazmitdinov, R.G.; Radu, S.; University of the Witwatersrand, Johannesburg

    1995-01-01

    A reflection-asymmetric deformed oscillator potential is analyzed from the classical and quantum mechanical point of view. The connection between occurrence of shell structures and classical periodic orbits is studied using the ''removal of resonances method'' in a classical analysis. In this approximation, the effective single particle potential becomes separable and the frequencies of the classical trajectories are easily determined. It turns out that the winding numbers calculated in this way are in good agreement with the ones found from the corresponding quantum mechanical spectrum using the particle number dependence of the fluctuating part of the total energy. When the octupole term is switched on it is found that prolate shapes are stable against chaos and can exhibit shells where spherical and oblate cases become chaotic. An attempt is made to explain this difference in the quantum mechanical context by looking at the distribution of exceptional points which results from the matrix structure of the respective Hamiltonians. In a similar way we analyze the modified Nilsson model and discuss its consequences for metallic clusters. (orig.)

  9. Leaf size indices and structure of the peat swamp forest

    Directory of Open Access Journals (Sweden)

    L.G. Aribal

    2017-12-01

    Full Text Available Leaf size indices of the tree species in the peatland of Agusan del Sur in Mindanao in Philippines was examined to deduce the variation of forest structure and observed forest zonation.  Using raunkiaer and webb’s leaf size classification, the leaf morphometrics of seven tree species consistently found on the established sampling plots were determined.  The species includes Ternstroemia philippinensis Merr., Polyscias aherniana Merr. Lowry and G.M. Plunkett, Calophyllum sclerophyllum Vesque, Fagraea racemosa Jack, Ilex cymosa Blume, Syzygium tenuirame (Miq. Merr. and Tristaniopsis micrantha Merr. Peter G.Wilson and J.T.Waterh.The LSI were correlated against the variables of the peat physico-chemical properties (such as bulk density, acrotelm thickness, peat depth, total organic carbon, nitrogen, phosphorus, and potassium, pH; water (pH, ammonium, nitrate, phosphate; and leaf tissue elements (nitrogen, phosphorus and potassium.  Result showed a decreasing leaf size indices and a three leaf size category consisting of mesophyllous, mesophyllous-notophyllous and microphyllous were observed which corresponds to the structure of vegetation i.e., from the tall-pole forest having the biggest average leaf area of 6,142.29 mm2 to the pygmy forest with average leaf area of 1,670.10 mm2.  Such decreased leaf size indices were strongly correlated to soil nitrogen, acrotelm thickness, peat depth, phosphate in water, nitrogen and phosphorus in the plant tissue.

  10. Coexistence of structured populations with size-based prey selection

    DEFF Research Database (Denmark)

    Hartvig, Martin; Andersen, Ken Haste

    2013-01-01

    Abstract Species with a large adult-offspring size ratio and a preferred predator–prey mass ratio undergo ontogenetic trophic niche shift(s) throughout life. Trophic interactions between such species vary throughout life, resulting in different species-level interaction motifs depending on the ma......Abstract Species with a large adult-offspring size ratio and a preferred predator–prey mass ratio undergo ontogenetic trophic niche shift(s) throughout life. Trophic interactions between such species vary throughout life, resulting in different species-level interaction motifs depending...... on the maximum adult sizes and population size distributions. We explore the assembly and potential for coexistence of small communities where all species experience ontogenetic trophic niche shifts. The life-history of each species is described by a physiologically structured model and species identity...... there is a large scope for coexistence of two species, the scope for coexistence of three species is limited and we conclude that further trait differentiation is required for coexistence of more species-rich size-structured communities....

  11. Bacterial density and community structure associated with aggregate size fractions of soil-feeding termite mounds.

    Science.gov (United States)

    Fall, S; Nazaret, S; Chotte, J L; Brauman, A

    2004-08-01

    The building and foraging activities of termites are known to modify soil characteristics such as the heterogeneity. In tropical savannas the impact of the activity of soil-feeding termites ( Cubitermes niokoloensis) has been shown to affect the properties of the soil at the aggregate level by creating new soil microenvironments (aggregate size fractions) [13]. These changes were investigated in greater depth by looking at the microbial density (AODC) and the genetic structure (automated rRNA intergenic spacer analysis: ARISA) of the communities in the different aggregate size fractions (i.e., coarse sand, fine sand, coarse silt, fine silt, and dispersible clays) separated from compartments (internal and external wall) of three Cubitermes niokoloensis mounds. The bacterial density of the mounds was significantly higher (1.5 to 3 times) than that of the surrounding soil. Within the aggregate size fractions, the termite building activity resulted in a significant increase in bacterial density within the coarser fractions (>20 mum). Multivariate analysis of the ARISA profiles revealed that the bacterial genetic structures of unfractionated soil and soil aggregate size fractions of the three mounds was noticeably different from the savanna soil used as a reference. Moreover, the microbial community associated with the different microenvironments in the three termite mounds revealed three distinct clusters formed by the aggregate size fractions of each mound. Except for the 2-20 mum fraction, these results suggest that the mound microbial genetic structure is more dependent upon microbial pool affiliation (the termite mound) than on the soil location (aggregate size fraction). The causes of the specificity of the microbial community structure of termite mound aggregate size fractions are discussed.

  12. Cluster-size entropy in the Axelrod model of social influence: Small-world networks and mass media

    Science.gov (United States)

    Gandica, Y.; Charmell, A.; Villegas-Febres, J.; Bonalde, I.

    2011-10-01

    We study the Axelrod's cultural adaptation model using the concept of cluster-size entropy Sc, which gives information on the variability of the cultural cluster size present in the system. Using networks of different topologies, from regular to random, we find that the critical point of the well-known nonequilibrium monocultural-multicultural (order-disorder) transition of the Axelrod model is given by the maximum of the Sc(q) distributions. The width of the cluster entropy distributions can be used to qualitatively determine whether the transition is first or second order. By scaling the cluster entropy distributions we were able to obtain a relationship between the critical cultural trait qc and the number F of cultural features in two-dimensional regular networks. We also analyze the effect of the mass media (external field) on social systems within the Axelrod model in a square network. We find a partially ordered phase whose largest cultural cluster is not aligned with the external field, in contrast with a recent suggestion that this type of phase cannot be formed in regular networks. We draw a q-B phase diagram for the Axelrod model in regular networks.

  13. Molecular dynamics simulations to examine structure, energetics, and evaporation/condensation dynamics in small charged clusters of water or methanol containing a single monatomic ion.

    Science.gov (United States)

    Daub, Christopher D; Cann, Natalie M

    2012-11-01

    We study small clusters of water or methanol containing a single Ca(2+), Na(+), or Cl(-) ion with classical molecular dynamics simulations, using models that incorporate polarizability via the Drude oscillator framework. Evaporation and condensation of solvent from these clusters is examined in two systems, (1) for isolated clusters initially prepared at different temperatures and (2) those with a surrounding inert (Ar) gas of varying temperature. We examine these clusters over a range of sizes, from almost bare ions up to 40 solvent molecules. We report data on the evaporation and condensation of solvent from the clusters and argue that the observed temperature dependence of evaporation in the smallest clusters demonstrates that the presence of heated gas alone cannot, in most cases, solely account for bare ion production in electrospray ionization (ESI), neglecting the key contribution of the electric field. We also present our findings on the structure and energetics of the clusters as a function of size. Our data agree well with the abundant literature on hydrated ion clusters and offer some novel insight into the structure of methanol and ion clusters, especially those with a Cl(-) anion, where we observe the presence of chain-like structures of methanol molecules. Finally, we provide some data on the reparameterizations necessary to simulate ions in methanol using the separately developed Drude oscillator models for methanol and for ions in water.

  14. Subtypes of autism by cluster analysis based on structural MRI data.

    Science.gov (United States)

    Hrdlicka, Michal; Dudova, Iva; Beranova, Irena; Lisy, Jiri; Belsan, Tomas; Neuwirth, Jiri; Komarek, Vladimir; Faladova, Ludvika; Havlovicova, Marketa; Sedlacek, Zdenek; Blatny, Marek; Urbanek, Tomas

    2005-05-01

    The aim of our study was to subcategorize Autistic Spectrum Disorders (ASD) using a multidisciplinary approach. Sixty four autistic patients (mean age 9.4+/-5.6 years) were entered into a cluster analysis. The clustering analysis was based on MRI data. The clusters obtained did not differ significantly in the overall severity of autistic symptomatology as measured by the total score on the Childhood Autism Rating Scale (CARS). The clusters could be characterized as showing significant differences: Cluster 1: showed the largest sizes of the genu and splenium of the corpus callosum (CC), the lowest pregnancy order and the lowest frequency of facial dysmorphic features. Cluster 2: showed the largest sizes of the amygdala and hippocampus (HPC), the least abnormal visual response on the CARS, the lowest frequency of epilepsy and the least frequent abnormal psychomotor development during the first year of life. Cluster 3: showed the largest sizes of the caput of the nucleus caudatus (NC), the smallest sizes of the HPC and facial dysmorphic features were always present. Cluster 4: showed the smallest sizes of the genu and splenium of the CC, as well as the amygdala, and caput of the NC, the most abnormal visual response on the CARS, the highest frequency of epilepsy, the highest pregnancy order, abnormal psychomotor development during the first year of life was always present and facial dysmorphic features were always present. This multidisciplinary approach seems to be a promising method for subtyping autism.

  15. Isolated electrostatic structures observed throughout the Cluster orbit: relationship to magnetic field strength

    Directory of Open Access Journals (Sweden)

    J. S. Pickett

    2004-07-01

    Full Text Available Isolated electrostatic structures are observed throughout much of the 4RE by 19.6RE Cluster orbit. These structures are observed in the Wideband plasma wave instrument's waveform data as bipolar pulses (one positive and one negative peak in the electric field amplitude and tripolar pulses (two positive and one negative peak, or vice versa. These structures are observed at all of the boundary layers, in the solar wind and magnetosheath, and along auroral field lines at 4.5-6.5RE. Using the Wideband waveform data from the various Cluster spacecraft we have carried out a survey of the amplitudes and time durations of these structures and how these quantities vary with the local magnetic field strength. Such a survey has not been carried out before, and it reveals certain characteristics of solitary structures in a finite magnetic field, a topic still inadequately addressed by theories. We find that there is a broad range of electric field amplitudes at any specific magnetic field strength, and there is a general trend for the electric field amplitudes to increase as the strength of the magnetic field increases over a range of 5 to 500nT. We provide a possible explanation for this trend that relates to the structures being Bernstein-Greene-Kruskal mode solitary waves. There is no corresponding dependence of the duration of the structures on the magnetic field strength, although a plot of these two quantities reveals the unexpected result that with the exception of the magnetosheath, all of the time durations for all of the other regions are comparable, whereas the magnetosheath time durations clearly are in a different category of much smaller time duration. We speculate that this implies that the structures are much smaller in size. The distinctly different pulse durations for the magnetosheath pulses indicate the possibility that the pulses are generated by a mechanism which is different from the mechanism operating in other regions.

  16. On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges.

    Science.gov (United States)

    Marques, J M C; Pais, A A C C; Abreu, P E

    2012-02-05

    The efficiency of the so-called big-bang method for the optimization of atomic clusters is analysed in detail for Morse pair potentials with different ranges; here, we have used Morse potentials with four different ranges, from long- ρ = 3) to short-ranged ρ = 14) interactions. Specifically, we study the efficacy of the method in discovering low-energy structures, including the putative global minimum, as a function of the potential range and the cluster size. A new global minimum structure for long-ranged ρ = 3) Morse potential at the cluster size of n= 240 is reported. The present results are useful to assess the maximum cluster size for each type of interaction where the global minimum can be discovered with a limited number of big-bang trials. Copyright © 2011 Wiley Periodicals, Inc.

  17. Population estimates of extended family structure and size.

    Science.gov (United States)

    Garceau, Anne; Wideroff, Louise; McNeel, Timothy; Dunn, Marsha; Graubard, Barry I

    2008-01-01

    Population-based estimates of biological family size can be useful for planning genetic studies, assessing how distributions of relatives affect disease associations with family history and estimating prevalence of potential family support. Mean family size per person is estimated from a population-based telephone survey (n = 1,019). After multivariate adjustment for demographic variables, older and non-White respondents reported greater mean numbers of total, first- and second-degree relatives. Females reported more total and first-degree relatives, while less educated respondents reported more second-degree relatives. Demographic differences in family size have implications for genetic research. Therefore, periodic collection of family structure data in representative populations would be useful. Copyright 2008 S. Karger AG, Basel.

  18. Nano-sized Adsorbate Structure Formation in Anisotropic Multilayer System

    Science.gov (United States)

    Kharchenko, Vasyl O.; Kharchenko, Dmitrii O.; Yanovsky, Vladimir V.

    2017-05-01

    In this article, we study dynamics of adsorbate island formation in a model plasma-condensate system numerically. We derive the generalized reaction-diffusion model for adsorptive multilayer system by taking into account anisotropy in transfer of adatoms between neighbor layers induced by electric field. It will be found that with an increase in the electric field strength, a structural transformation from nano-holes inside adsorbate matrix toward separated nano-sized adsorbate islands on a substrate is realized. Dynamics of adsorbate island sizes and corresponding distributions are analyzed in detail. This study provides an insight into details of self-organization of adatoms into nano-sized adsorbate islands in anisotropic multilayer plasma-condensate systems.

  19. Food web framework for size-structured populations

    DEFF Research Database (Denmark)

    Hartvig, Martin; Andersen, Ken Haste; Beyer, Jan

    2011-01-01

    . Parameter values are determined from cross-species analysis of fish communities as life-history omnivory is widespread in aquatic systems, but may be reparameterised for other systems. An ensemble of food webs is generated and the resulting communities are analysed at four levels of organisation: community......We synthesise traditional unstructured food webs, allometric body size scaling, trait-based modelling, and physiologically structured modelling to provide a novel and ecologically relevant tool for size-structured food webs. The framework allows food web models to include ontogenetic growth...... level, species level, trait level, and individual level. The model may be solved analytically by assuming that the community spectrum follows a power law. The analytical solution provides a baseline expectation of the results of complex food web simulations, and agrees well with the predictions...

  20. Structural Design and Sizing of a Metallic Cryotank Concept

    Science.gov (United States)

    Sleight, David W.; Martin, Robert A.; Johnson, Theodore F.

    2013-01-01

    This paper presents the structural design and sizing details of a 33-foot (10 m) metallic cryotank concept used as the reference design to compare with the composite cryotank concepts developed by industry as part of NASA s Composite Cryotank Technology Development (CCTD) Project. The structural design methodology and analysis results for the metallic cryotank concept are reported in the paper. The paper describes the details of the metallic cryotank sizing assumptions for the baseline and reference tank designs. In particular, the paper discusses the details of the cryotank weld land design and analyses performed to obtain a reduced weight metallic cryotank design using current materials and manufacturing techniques. The paper also discusses advanced manufacturing techniques to spin-form the cryotank domes and compares the potential mass savings to current friction stir-welded technology.

  1. Formation of stable products from cluster-cluster collisions

    International Nuclear Information System (INIS)

    Alamanova, Denitsa; Grigoryan, Valeri G; Springborg, Michael

    2007-01-01

    The formation of stable products from copper cluster-cluster collisions is investigated by using classical molecular-dynamics simulations in combination with an embedded-atom potential. The dependence of the product clusters on impact energy, relative orientation of the clusters, and size of the clusters is studied. The structures and total energies of the product clusters are analysed and compared with those of the colliding clusters before impact. These results, together with the internal temperature, are used in obtaining an increased understanding of cluster fusion processes

  2. clusters

    Indian Academy of Sciences (India)

    2017-09-27

    Sep 27, 2017 ... Author for correspondence (zh4403701@126.com). MS received 15 ... lic clusters using density functional theory (DFT)-GGA of the DMOL3 package. ... In the process of geometric optimization, con- vergence thresholds ..... and Postgraduate Research & Practice Innovation Program of. Jiangsu Province ...

  3. clusters

    Indian Academy of Sciences (India)

    environmental as well as technical problems during fuel gas utilization. ... adsorption on some alloys of Pd, namely PdAu, PdAg ... ried out on small neutral and charged Au24,26,27, Cu,28 ... study of Zanti et al.29 on Pdn (n = 1–9) clusters.

  4. Intermediate size inducer pump - structural analysis and transient deformation studies

    International Nuclear Information System (INIS)

    Cheng, T.K.; Nishizaka, J.N.

    1979-05-01

    This report summarizes the structural and thermal transient deformation analysis of the Intermediate Size Inducer Pump. The analyses were performed in accordance to the requirements of N266ST310001, the specification for the ISIP. Results of stress analysis indicate that the thermal transient stress and strain are within the stress strain limits of RDT standard F9-4 which was used as a guide

  5. BAND STRUCTURE OF NON-STEIOCHIOMETRIC LARGE-SIZED NANOCRYSTALLITES

    Directory of Open Access Journals (Sweden)

    I.V.Kityk

    2004-01-01

    Full Text Available A band structure of large-sized (from 20 to 35nm non-steichiometric nanocrystallites (NC of the Si2-xCx (1.04 < x < 1.10 has been investigated using different band energy approaches and a modified Car-Parinello molecular dynamics structure optimization of the NC interfaces. The non-steichiometric excess of carbon favors the appearance of a thin prevailingly carbon-contained layer (with thickness of about 1 nm covering the crystallites. As a consequence, one can observe a substantial structure reconstruction of boundary SiC crystalline layers. The numerical modeling has shown that these NC can be considered as SiC reconstructed crystalline films with thickness of about 2 nm covering the SiC crystallites. The observed data are considered within the different one-electron band structure methods. It was shown that the nano-sized carbon sheet plays a key role in a modified band structure. Independent manifestation of the important role played by the reconstructed confined layers is due to the experimentally discovered excitonic-like resonances. Low-temperature absorption measurements confirm the existence of sharp-like absorption resonances originating from the reconstructed layers.

  6. Structural properties of gold clusters at different temperatures

    CSIR Research Space (South Africa)

    Mahladisa, MA

    2005-09-01

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

  7. Cluster model calculations of the solid state materials electron structure

    International Nuclear Information System (INIS)

    Pelikan, P.; Biskupic, S.; Banacky, P.; Zajac, A.; Svrcek, A.; Noga, J.

    1997-01-01

    Materials of the general composition ACuO 2 are the parent compounds of so called infinite layer superconductors. In the paper presented the electron structure of the compounds CaCuO 2 , SrCuO2, Ca 0.86 Sr 0.14 CuO2 and Ca 0.26 Sr 0.74 CuO 2 were calculated. The cluster models consisting of 192 atoms were computed using quasi relativistic version of semiempirical INDO method. The obtained results indicate the strong ionicity of Ca/Sr-O bonds and high covalency of Cu-bonds. The width of energy gap at the Fermi level increases as follows: Ca 0.26 Sr 0.74 CuO 2 0.86 Sr 0.14 CuO2 2 . This order correlates with the fact that materials of the composition Ca x Sr 1-x CuO 2 have have the high temperatures of the superconductive transition (up to 110 K). Materials partially substituted by Sr 2+ have also the higher density of states in the close vicinity at the Fermi level that ai the additional condition for the possibility of superconductive transition. It was calculated the strong influence of the vibration motions to the energy gap at the Fermi level. (authors). 1 tabs., 2 figs., 10 refs

  8. Atomic and electronic structure of neutral and charged SinOm clusters

    International Nuclear Information System (INIS)

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

    1998-01-01

    Using molecular orbital approach and the generalized gradient approximation in the density functional theory, we have calculated the equilibrium geometries, binding energies, ionization potentials, and vertical and adiabatic electron affinities of Si n O m clusters (n≤6,m≤12). The calculations were carried out using both Gaussian and numerical form for the atomic basis functions. Both procedures yield very similar results. The bonding in Si n O m clusters is characterized by a significant charge transfer between the Si and O atoms and is stronger than in conventional semiconductor clusters. The bond distances are much less sensitive to cluster size than seen for metallic clusters. Similarly, calculated energy gaps between the highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) of (SiO 2 ) n clusters increase with size while the reverse is the norm in most clusters. The HOMO-LUMO gap decreases as the oxygen content of a Si n O m cluster is lowered eventually approaching the visible range. The photoluminescence and strong size dependence of optical properties of small silica clusters could thus be attributed to oxygen defects. copyright 1998 American Institute of Physics

  9. Size structure of marine soft-bottom macrobenthic communities across natural habitat gradients: implications for productivity and ecosystem function.

    Directory of Open Access Journals (Sweden)

    Tara A Macdonald

    Full Text Available Size distributions of biotic assemblages are important modifiers of productivity and function in marine sediments. We investigated the distribution of proportional organic biomass among logarithmic size classes (2(-6J to 2(16J in the soft-bottom macrofaunal communities of the Strait of Georgia, Salish Sea on the west coast of Canada. The study examines how size structure is influenced by 3 fundamental habitat descriptors: depth, sediment percent fines, and organic flux (modified by quality. These habitat variables are uncorrelated in this hydrographically diverse area, thus we examine their effects in combination and separately. Cluster analyses and cumulative biomass size spectra reveal clear and significant responses to each separate habitat variable. When combined, habitat factors result in three distinct assemblages: (1 communities with a high proportion of biomass in small organisms, typical of shallow areas (3 g C/m(2/yr/δ(15N from the Fraser River; and (3 communities with biomass dominated by moderately large organisms, but lacking the smallest and largest size classes, typical of deep, fine sediments experiencing low modified organic flux (<3.0 gC/m(2/yr/δ(15N. The remaining assemblages had intermediate habitat types and size structures. Sediment percent fines and flux appear to elicit threshold responses in size structure, whereas depth has the most linear influence on community size structure. The ecological implications of size structure in the Strait of Georgia relative to environmental conditions, secondary production and sediment bioturbation are discussed.

  10. The far from equilibrium structure of argon clusters doped with krypton or xenon.

    Science.gov (United States)

    Lindblad, A; Bergersen, H; Rander, T; Lundwall, M; Ohrwall, G; Tchaplyguine, M; Svensson, S; Björneholm, O

    2006-04-28

    Heterogeneous clusters created by doping Ar host clusters with Kr or Xe are shown to have radically different structures from the mixed clusters of the same type created by co-expansion of Ar-Kr or Ar-Xe gas mixtures. In contrast to the co-expansion case, the doped mixed clusters can be produced with Kr or Xe on the surface and Ar in the bulk. With the doping technique it is thus possible to control the surface composition of a specific cluster. A study of the cluster properties as a function of the doping pressure is also reported for the case of Ar clusters doped with Xe. The clusters have been studied by means of synchrotron radiation based X-ray photoelectron spectroscopy.

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

    Science.gov (United States)

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

    2016-06-01

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

  12. Size-dependent structure of CdSe nanoclusters formed after ion implantation in MgO

    International Nuclear Information System (INIS)

    Huis, M.A. van; Veen, A. van; Schut, H.; Eijt, S.W.H.; Kooi, B.J.; Hosson, J.Th.M. de

    2005-01-01

    The band gap as well as the optical and structural properties of semiconductor CdSe nanoclusters change as a function of the nanocluster size. Embedded CdSe nanoclusters in MgO were created by means of sequential Cd and Se ion implantation followed by thermal annealing. Changes during annealing were monitored using optical absorption and positron annihilation spectroscopy. High-resolution TEM on cross-sections after annealing at a temperature of 1300 K showed that clusters with a size below 5 nm have the high-pressure rock-salt structure and are in a cube-on-cube orientation relation with MgO, whereas clusters larger than 5 nm adopt the stable wurtzite crystal structure and were observed in two different orientation relations with MgO

  13. Structure and size of ions electrochemically doped in conducting polymer

    Science.gov (United States)

    Kaneto, Keiichi; Hata, Fumito; Uto, Sadahito

    2018-05-01

    Among electroactive polymers (EAPs) for softactuators, conducting polymers have been intensively studied because of the large strain and stress caused by a low voltage operation. A larger deformation is desirable to extend their cycle life by reducing the operation voltage, and this is advantageous for their potential use in wider applications. The deformation is generated by the insertion of ions by electrochemical oxidation; hence, the magnitude of the strain depends on the bulkiness of the ions in the electrolytes. It is important, therefore, to clarify the structure and size of the ions during the electrochemical cycle, in order to achieve better performance of actuation. Anion and cation sizes (radii) in polypyrrole (PPy) film have been estimated using the precise measurement of strain against the amount of charge injected during the electrochemical cycles, assuming isotropic deformation of the film. The anion size was estimated using an anion-drive film, which was electrodeposited in TBABF4/methyl benzoate. The film was electrochemically cycled in sodium electrolytes, and the strain was measured simultaneously using a laser displacement meter. The cation size was obtained using a cation-drive film, being electropolymerized in aqueous dodecylbenzene sulfonic (DBS) acid. The cation-drive film was cycled in chloride electrolytes and measured the strain. The Cl-, Br-, NO3- , BF4- , and ClO4- radii were found to be approximately 235, 245, 250, 270 and 290 pm, respectively. The radii of K+, Na+ and Li+ were approximately 230, 237 and 274 pm, respectively. The results were discussed and took the crystalline ion radius and hydrated ion radius (Stokes radius) into consideration. It was found that the structure and size of the anions were slightly larger than the crystalline ion radius. Contrary to the anions, the cation radii were close to the hydrated ion radius, being larger than the crystalline ion radius.

  14. Examining the structural evolution of bicarbonate–water clusters: insights from photoelectron spectroscopy, basin-hopping structural search, and comparison with available IR spectral studies

    Energy Technology Data Exchange (ETDEWEB)

    Wen, Hui [Chinese Academy of Sciences (CAS), Hefei (China). Lab. of Atmospheric Physico-Chemistry, Anhui Inst. of Optics & Fine Mechanics; Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division; Hou, Gao-Lei [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division; Liu, Yi-Rong [Chinese Academy of Sciences (CAS), Hefei (China). Lab. of Atmospheric Physico-Chemistry, Anhui Inst. of Optics & Fine Mechanics; Wang, Xue-Bin [Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical Sciences Division; Huang, Wei [Chinese Academy of Sciences (CAS), Hefei (China). Lab. of Atmospheric Physico-Chemistry, Anhui Inst. of Optics & Fine Mechanics; Univ. of Science and Technology of China, Hefei (China). School of Environmental Science & Optoelectronic Technology

    2016-05-31

    Bicarbonate serves a crucial biochemical role in the physiological pH buffering system and also has important atmospheric implications. In the current study, HCO3$-$(H2O)n (n = 0-13) clusters were successfully produced via electrospray ionization of corresponding bulk salt solution, and were characterized by combining negative ion photoelectron spectroscopy and theoretical calculations. The photoelectron spectra reveal that the electron binding energy monotonically increases with the cluster size up to n = 10 and remains largely the same after n > 10. The photo-detaching feature of the solute HCO3$-$itself, which dominates in the small clusters, diminishes with increase of water coverage. Based on the charge distribution and molecular orbital analyses, the universal high electron binding energy tail that dominates in the larger clusters can be attributed to ionization of water. Thus, the transition of ionization from solute to solvent at the size larger than n=10 has been observed. Extensive theoretical structural search based on the Basin-Hopping unbiased method was carried out, and a plethora of low energy isomers have been obtained for each medium and large size. By comparing the simulated photoelectron spectra and calculated electron binding energies with the experiments, as well as by comparing the simulated infrared spectra with previously reported IR spectra, the probable global minima and the structural evolutionary routes are presented. The nature of bicarbonate-water interactions are mainly electrostatic as implied by the electron localization function (ELF) analysis.

  15. Interactive effects of warming, eutrophication and size structure: impacts on biodiversity and food-web structure.

    Science.gov (United States)

    Binzer, Amrei; Guill, Christian; Rall, Björn C; Brose, Ulrich

    2016-01-01

    Warming and eutrophication are two of the most important global change stressors for natural ecosystems, but their interaction is poorly understood. We used a dynamic model of complex, size-structured food webs to assess interactive effects on diversity and network structure. We found antagonistic impacts: Warming increases diversity in eutrophic systems and decreases it in oligotrophic systems. These effects interact with the community size structure: Communities of similarly sized species such as parasitoid-host systems are stabilized by warming and destabilized by eutrophication, whereas the diversity of size-structured predator-prey networks decreases strongly with warming, but decreases only weakly with eutrophication. Nonrandom extinction risks for generalists and specialists lead to higher connectance in networks without size structure and lower connectance in size-structured communities. Overall, our results unravel interactive impacts of warming and eutrophication and suggest that size structure may serve as an important proxy for predicting the community sensitivity to these global change stressors. © 2015 John Wiley & Sons Ltd.

  16. Geometric effect of the hydrogel grid structure on in vitro formation of homogeneous MIN6 cell clusters.

    Science.gov (United States)

    Bae, Chae Yun; Min, Mun-kyeong; Kim, Hail; Park, Je-Kyun

    2014-07-07

    A microstructure-based hydrogel was employed to study the relationship between spatial specificity and cellular behavior, including cell fate, proliferation, morphology, and insulin secretion in pancreatic β-cells. To effectively form homogeneous cell clusters in vitro, we made cell-containing hydrogel membrane constructs with an adapted grid structure based on a hexagonal micropattern. Homogeneous cell clusters (average diameter: 83.6 ± 14.2 μm) of pancreatic insulinoma (MIN6) cells were spontaneously generated in the floating hydrogel membrane constructs, including a hexagonal grid structure (size of cavity: 100 μm, interval between cavities: 30 μm). Interestingly, 3D clustering of MIN6 cells mimicking the structure of pancreatic islets was coalesced into a merged aggregate attaching to each hexagonal cavity of the hydrogel grid structure. The fate and insulin secretion of homogeneous cell clusters in the hydrogel grid structure were also assessed. The results of these designable hydrogel-cell membrane constructs suggest that facultative in vitro β-cell proliferation and maintenance can be applied to biofunctional assessments.

  17. Ioniclike energy structure of neutral core-excited states in free Kr clusters

    International Nuclear Information System (INIS)

    Peredkov, S.; Sorensen, S.L.; Kivimaeki, A.; Schulz, J.; Maartensson, N.; Oehrwall, G.; Lundwall, M.; Rander, T.; Lindblad, A.; Bergersen, H.; Svensson, S.; Bjoerneholm, O.; Tchaplyguine, M.

    2005-01-01

    The development of electronic states in krypton clusters is investigated by high-resolution core-level electron spectroscopy. The energy ordering of bulk versus surface 3d -1 np(n>5) core-excited states in neutral clusters is demonstrated to be reversed to the 3d -1 5p level situation. The cluster 3d -1 6p,7p states are proven to be at a lower energy than the corresponding atomic levels. These findings reveal the ioniclike energy structure of the neutral cluster core-excited levels. The phenomenon is explained by a spatial spread of the excited orbitals over the cluster lattice

  18. Structural, electronic and magnetic properties of small bimetallic zirconium–palladium clusters: Ab initio study

    International Nuclear Information System (INIS)

    Bezi Javan, Masoud

    2015-01-01

    Highlights: • Electronic and magnetic properties of small Zr n Pd m (n + m ⩽ 5) have been investigated. • Binding energies of the Zr n clusters are significantly higher than Pd n clusters. • Binding energy of the Pd n clusters increase with substituting one or more Zr atom. • HOMO–LUMO gap of the Zr n Pd m clusters increase in comparison with pure states. - Abstract: Structural, electronic and magnetic properties of small bimetallic zirconium–palladium clusters, Zr n Pd m (n + m ⩽ 5), have been investigated using density functional theory with considering generalized gradient approximation and PBE functional. We have determined the ground state conformations of the bimetallic zirconium–palladium clusters by substitution of Zr and Pd atoms in the optimized lowest energy structures of pure zirconium and palladium clusters. Results reveal that binding energies of the pure Zr n clusters are significantly higher than Pd n clusters with the same number of atoms. Also it is found that binding energy of the Zr n and Pd n clusters increase with growth of the number of consisting atoms in the clusters. Results indicate that, for both Zr n and Pd n clusters the binding energy of planar forms is lower than three-dimensional structures. We have also found that the binding energy of the Pd n clusters increase with substituting one or more Zr atoms in these clusters. We have also studied the HOMO–LUMO energy gap and magnetic moment of the pure and combined Zr and Pd clusters. The energy gap analysis of the pure and combined Pd and Zr clusters show that in generally the HOMO–LUMO gap of the bimetallic Zr n Pd m clusters increase in comparison with their corresponding pure clusters with the same number of atoms. According to the spin polarization DFT calculations all of the Zr n Pd m (n + m ⩽ 5) have net magnetic moments as instance the Zr 2 , Pd 2 and ZrPd clusters show a total magnetic moment value of 2 μ B . Some more discussions around charge population

  19. Mass-selected iron-cobalt alloy clusters. Correlation of magnetic and structural properties; Massenselektierte Eisen-Kobalt-Legierungscluster. Korrelation magnetischer und struktureller Eigenschaften

    Energy Technology Data Exchange (ETDEWEB)

    Bulut, Furkan

    2008-10-13

    In this work, I present results concerning structural and magnetic properties of massselected iron-cobalt alloy clusters with diameters between 5 and 15 nm. I have studied the structure of FeCo alloy clusters with high resolution transmission electron microscopy (HRTEM) and scanning tunneling microscopy (STM). I have also investigated the crystalline structure of pure iron and pure cobalt clusters with HRTEM to ensure a reliable determination of the lattice parameter for the alloy clusters. The FeCo nanoparticles have a truncated dodecahedral shape with a CsCl-structure. The clusters were produced with a continuously working arc cluster ion source and subsequently mass-selected with an electrostatic quadrupole deflector. The composition of the alloy clusters was checked with energy dispersive x-ray spectroscopy (EDX). The lateral size distribution was investigated by TEM and the height of the deposited FeCo clusters on the (110) surface of tungsten was determined by STM. Comparing the results I have observed that the supported clusters were flattened due to the high surface energy of W(110). The decrease in height of the mass-selected supported clusters amounts to about 1 nm. Furthermore, element specific magnetic studies performed by means of X-ray magnetic circular dichroism (XMCD) have shown that magnetic moments of Fe{sub 50}Co{sub 50} alloy clusters are in good agreement with the theoretically expected values in the bulk. I have also examined the behavior of the alloy clusters at elevated temperatures. The clusters exhibit an anisotropic melting on the W(110) surface. (orig.)

  20. First principles study of structural, electronic and magnetic properties of SnGe n (0, ±1) ( n = 1–17) clusters

    Science.gov (United States)

    Djaadi, Soumaia; Eddine Aiadi, Kamal; Mahtout, Sofiane

    2018-04-01

    The structures, relative stability and magnetic properties of pure Ge n +1, neutral cationic and anionic SnGe n (n = 1–17) clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Ge n +1 and SnGe n (0, ±1) clusters tend to adopt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGe n clusters when n 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO–LUMO gaps and second-order differences in energy of the pure Ge n +1 and SnGe n clusters in their ground state are calculated and analyzed. All isomers of neutral SnGe n clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μ b. The total (DOS) and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.

  1. Global minimum-energy structure and spectroscopic properties of I2(*-) x n H2O clusters: a Monte Carlo simulated annealing study.

    Science.gov (United States)

    Pathak, Arup Kumar; Mukherjee, Tulsi; Maity, Dilip Kumar

    2010-01-18

    The vibrational (IR and Raman) and photoelectron spectral properties of hydrated iodine-dimer radical-anion clusters, I(2)(*-) x n H(2)O (n=1-10), are presented. Several initial guess structures are considered for each size of cluster to locate the global minimum-energy structure by applying a Monte Carlo simulated annealing procedure including spin-orbit interaction. In the Raman spectrum, hydration reduces the intensity of the I-I stretching band but enhances the intensity of the O-H stretching band of water. Raman spectra of more highly hydrated clusters appear to be simpler than the corresponding IR spectra. Vibrational bands due to simultaneous stretching vibrations of O-H bonds in a cyclic water network are observed for I(2)(*-) x n H(2)O clusters with n > or = 3. The vertical detachment energy (VDE) profile shows stepwise saturation that indicates closing of the geometrical shell in the hydrated clusters on addition of every four water molecules. The calculated VDE of finite-size small hydrated clusters is extrapolated to evaluate the bulk VDE value of I(2)(*-) in aqueous solution as 7.6 eV at the CCSD(T) level of theory. Structure and spectroscopic properties of these hydrated clusters are compared with those of hydrated clusters of Cl(2)(*-) and Br(2)(*-).

  2. Aggregate size and structure determination of nanomaterials in physiological media: importance of dynamic evolution

    International Nuclear Information System (INIS)

    Afrooz, A. R. M. Nabiul; Hussain, Saber M.; Saleh, Navid B.

    2014-01-01

    Most in vitro nanotoxicological assays are performed after 24 h exposure. However, in determining size and shape effect of nanoparticles in toxicity assays, initial characterization data are generally used to describe experimental outcome. The dynamic size and structure of aggregates are typically ignored in these studies. This brief communication reports dynamic evolution of aggregation characteristics of gold nanoparticles. The study finds that gradual increase in aggregate size of gold nanospheres (AuNS) occurs up to 6 h duration; beyond this time period, the aggregation process deviates from gradual to a more abrupt behavior as large networks are formed. Results of the study also show that aggregated clusters possess unique structural conformation depending on nominal diameter of the nanoparticles. The differences in fractal dimensions of the AuNS samples likely occurred due to geometric differences, causing larger packing propensities for smaller sized particles. Both such observations can have profound influence on dosimetry for in vitro nanotoxicity analyses.Graphical Abstract

  3. Aggregate size and structure determination of nanomaterials in physiological media: importance of dynamic evolution

    Energy Technology Data Exchange (ETDEWEB)

    Afrooz, A. R. M. Nabiul [The University of Texas, Civil, Architectural and Environmental Engineering (United States); Hussain, Saber M. [Wright-Patterson AFB, Human Effectiveness Directorate, 711th Human Performance Wing, Air Force Research Laboratory (United States); Saleh, Navid B., E-mail: navid.saleh@utexas.edu [The University of Texas, Civil, Architectural and Environmental Engineering (United States)

    2014-12-15

    Most in vitro nanotoxicological assays are performed after 24 h exposure. However, in determining size and shape effect of nanoparticles in toxicity assays, initial characterization data are generally used to describe experimental outcome. The dynamic size and structure of aggregates are typically ignored in these studies. This brief communication reports dynamic evolution of aggregation characteristics of gold nanoparticles. The study finds that gradual increase in aggregate size of gold nanospheres (AuNS) occurs up to 6 h duration; beyond this time period, the aggregation process deviates from gradual to a more abrupt behavior as large networks are formed. Results of the study also show that aggregated clusters possess unique structural conformation depending on nominal diameter of the nanoparticles. The differences in fractal dimensions of the AuNS samples likely occurred due to geometric differences, causing larger packing propensities for smaller sized particles. Both such observations can have profound influence on dosimetry for in vitro nanotoxicity analyses.Graphical Abstract.

  4. Crystal structure of the FeS cluster-containing nucleotide excision repair helicase XPD.

    Directory of Open Access Journals (Sweden)

    Stefanie C Wolski

    2008-06-01

    Full Text Available DNA damage recognition by the nucleotide excision repair pathway requires an initial step identifying helical distortions in the DNA and a proofreading step verifying the presence of a lesion. This proofreading step is accomplished in eukaryotes by the TFIIH complex. The critical damage recognition component of TFIIH is the XPD protein, a DNA helicase that unwinds DNA and identifies the damage. Here, we describe the crystal structure of an archaeal XPD protein with high sequence identity to the human XPD protein that reveals how the structural helicase framework is combined with additional elements for strand separation and DNA scanning. Two RecA-like helicase domains are complemented by a 4Fe4S cluster domain, which has been implicated in damage recognition, and an alpha-helical domain. The first helicase domain together with the helical and 4Fe4S-cluster-containing domains form a central hole with a diameter sufficient in size to allow passage of a single stranded DNA. Based on our results, we suggest a model of how DNA is bound to the XPD protein, and can rationalize several of the mutations in the human XPD gene that lead to one of three severe diseases, xeroderma pigmentosum, Cockayne syndrome, and trichothiodystrophy.

  5. Sample size estimation to substantiate freedom from disease for clustered binary data with a specific risk profile

    DEFF Research Database (Denmark)

    Kostoulas, P.; Nielsen, Søren Saxmose; Browne, W. J.

    2013-01-01

    and power when applied to these groups. We propose the use of the variance partition coefficient (VPC), which measures the clustering of infection/disease for individuals with a common risk profile. Sample size estimates are obtained separately for those groups that exhibit markedly different heterogeneity......, thus, optimizing resource allocation. A VPC-based predictive simulation method for sample size estimation to substantiate freedom from disease is presented. To illustrate the benefits of the proposed approach we give two examples with the analysis of data from a risk factor study on Mycobacterium avium...

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

    CERN Document Server

    Materne, J

    1978-01-01

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

  7. From clusters to biomolecules: electric dipole, structure and dynamics

    International Nuclear Information System (INIS)

    Broyer, M; Antoine, R; Compagnon, I; Rayane, D; Dugourd, P

    2007-01-01

    In this paper, it is demonstrated that the electric dipole of complex molecules or clusters can be measured by beam deviation in an inhomogeneous electric field. This measurement, associated to appropriate theoretical calculations and simulations, allows us to determine the geometry of these systems and their dynamical behaviour as a function of temperature. Selected examples for mixed clusters (metal-fullerene, metal-benzene, salt) and biomolecules (hydrogen bound amino acids and glycine based polypeptides) are discussed

  8. Scalla: Structured Cluster Architecture for Low Latency Access

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-03-20

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

  9. Structural and Dynamical Properties of Alkaline Earth Metal Halides in Supercritical Water: Effect of Ion Size and Concentration.

    Science.gov (United States)

    Keshri, Sonanki; Tembe, B L

    2017-11-22

    Constant temperature-constant pressure molecular dynamics simulations have been performed for aqueous alkaline earth metal chloride [M 2+ -Cl - (M = Mg, Ca, Sr, and Ba)] solutions over a wide range of concentrations (0.27-5.55 m) in supercritical (SC) and ambient conditions to investigate their structural and dynamical properties. A strong influence of the salt concentration is observed on the ion-ion pair correlation functions in both ambient and SC conditions. In SC conditions, significant clustering is observed in the 0.27 m solution, whereas the reverse situation is observed at room temperature and this is also supported by the residence times of the clusters. The concentration and ion size (cation size) seem to have opposite effects on the average number of hydrogen bonds. The simulation results show that the self-diffusion coefficients of water, cations, and the chloride ion increase with increasing temperature, whereas they decrease with increasing salt concentration. The cluster size distribution shows a strong density dependence in both ambient and SC conditions. In SC conditions, cluster sizes display a near-Gaussian distribution, whereas the distribution decays monotonically in ambient conditions.

  10. Size-dependent structure of silver nanoparticles under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Koski, Kristie Jo [Univ. of California, Berkeley, CA (United States)

    2008-12-31

    Silver noble metal nanoparticles that are<10 nm often possess multiply twinned grains allowing them to adopt shapes and atomic structures not observed in bulk materials. The properties exhibited by particles with multiply twinned polycrystalline structures are often far different from those of single-crystalline particles and from the bulk. I will present experimental evidence that silver nanoparticles<10 nm undergo a reversible structural transformation under hydrostatic pressures up to 10 GPa. Results for nanoparticles in the intermediate size range of 5 to 10 nm suggest a reversible linear pressure-dependent rhombohedral distortion which has not been previously observed in bulk silver. I propose a mechanism for this transitiion that considers the bond-length distribution in idealized multiply twinned icosahedral particles. Results for nanoparticles of 3.9 nm suggest a reversible linear pressure-dependent orthorhombic distortion. This distortion is interpreted in the context of idealized decahedral particles. In addition, given these size-dependent measurements of silver nanoparticle compression with pressure, we have constructed a pressure calibration curve. Encapsulating these silver nanoparticles in hollow metal oxide nanospheres then allows us to measure the pressure inside a nanoshell using x-ray diffraction. We demonstrate the measurement of pressure gradients across nanoshells and show that these nanoshells have maximum resolved shear strengths on the order of 500 MPa to IGPa.

  11. Guided wave crack detection and size estimation in stiffened structures

    Science.gov (United States)

    Bhuiyan, Md Yeasin; Faisal Haider, Mohammad; Poddar, Banibrata; Giurgiutiu, Victor

    2018-03-01

    Structural health monitoring (SHM) and nondestructive evaluation (NDE) deals with the nondestructive inspection of defects, corrosion, leaks in engineering structures by using ultrasonic guided waves. In the past, simplistic structures were often considered for analyzing the guided wave interaction with the defects. In this study, we focused on more realistic and relatively complicated structure for detecting any defect by using a non-contact sensing approach. A plate with a stiffener was considered for analyzing the guided wave interactions. Piezoelectric wafer active transducers were used to produce excitation in the structures. The excitation generated the multimodal guided waves (aka Lamb waves) that propagate in the plate with stiffener. The presence of stiffener in the plate generated scattered waves. The direct wave and the additional scattered waves from the stiffener were experimentally recorded and studied. These waves were considered as a pristine case in this research. A fine horizontal semi-circular crack was manufactured by using electric discharge machining in the same stiffener. The presence of crack in the stiffener produces additional scattered waves as well as trapped waves. These scattered waves and trapped wave modes from the cracked stiffener were experimentally measured by using a scanning laser Doppler vibrometer (SLDV). These waves were analyzed and compared with that from the pristine case. The analyses suggested that both size and shape of the horizontal crack may be predicted from the pattern of the scattered waves. Different features (reflection, transmission, and mode-conversion) of the scattered wave signals are analyzed. We found direct transmission feature for incident A0 wave mode and modeconversion feature for incident S0 mode are most suitable for detecting the crack in the stiffener. The reflection feature may give a better idea of sizing the crack.

  12. Structure of s - p bonded metal clusters with 8, 20 and 40 valence electrons

    International Nuclear Information System (INIS)

    Kumar, V.

    1992-10-01

    From studies on some clusters of metals and semiconductors, there appear some similarities in the structure of clusters with a given number of atoms and having the number of valence electrons corresponding to a shell closing. Here we present results of the atomic and electronic structure of a few other clusters with 20 and 40 valence electrons, namely Sb 4 , Sn 5 and Sb 8 using the density functional molecular dynamics method. We suggest that the similarities in the structure and deviation from them may help to understand bonding characteristics in clusters and its evolution to bulk behaviour. Our results on Sb 8 cluster are preliminary but indicate that above room temperature its structure is two weakly interacting tetrahedra which is in general agreement with the observation of predominently antimony tetramers at T > 300 K. (author). 16 refs, 2 figs

  13. Structural fragment clustering reveals novel structural and functional motifs in α-helical transmembrane proteins

    Directory of Open Access Journals (Sweden)

    Vassilev Boris

    2010-04-01

    Full Text Available Abstract Background A large proportion of an organism's genome encodes for membrane proteins. Membrane proteins are important for many cellular processes, and several diseases can be linked to mutations in them. With the tremendous growth of sequence data, there is an increasing need to reliably identify membrane proteins from sequence, to functionally annotate them, and to correctly predict their topology. Results We introduce a technique called structural fragment clustering, which learns sequential motifs from 3D structural fragments. From over 500,000 fragments, we obtain 213 statistically significant, non-redundant, and novel motifs that are highly specific to α-helical transmembrane proteins. From these 213 motifs, 58 of them were assigned to function and checked in the scientific literature for a biological assessment. Seventy percent of the motifs are found in co-factor, ligand, and ion binding sites, 30% at protein interaction interfaces, and 12% bind specific lipids such as glycerol or cardiolipins. The vast majority of motifs (94% appear across evolutionarily unrelated families, highlighting the modularity of functional design in membrane proteins. We describe three novel motifs in detail: (1 a dimer interface motif found in voltage-gated chloride channels, (2 a proton transfer motif found in heme-copper oxidases, and (3 a convergently evolved interface helix motif found in an aspartate symporter, a serine protease, and cytochrome b. Conclusions Our findings suggest that functional modules exist in membrane proteins, and that they occur in completely different evolutionary contexts and cover different binding sites. Structural fragment clustering allows us to link sequence motifs to function through clusters of structural fragments. The sequence motifs can be applied to identify and characterize membrane proteins in novel genomes.

  14. Cluster size influence on the survivability of Rhipicephalus Boophilus microplus larvae under low relative humidity stress

    Science.gov (United States)

    Low relative humidity (RH) levels (=63%) have been previously shown to be a determining factor in the survival of southern cattle fever tick, Rhipicephalus microplus, larvae, regardless of temperature. Supporting this observation, large larval clusters can retain more water than isolated larvae. Th...

  15. Electronic structure of the BiSI cluster

    International Nuclear Information System (INIS)

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

    2007-01-01

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

  16. Electronic structure of the BiSI cluster

    Energy Technology Data Exchange (ETDEWEB)

    Audzijonis, A. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Gaigalas, G. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Institute of Theoretical Physics and Astronomy, Vilnius University, A. Gostauto 12, LT-01108 Vilnius (Lithuania); Zigas, L. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania)]. E-mail: kkol@vpu.lt; Pauliukas, A. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Zaltauskas, R. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Cerskus, A. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Narusis, J. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Institute of Theoretical Physics and Astronomy, Vilnius University, A. Gostauto 12, LT-01108 Vilnius (Lithuania); Kvedaravicius, A. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania)

    2007-03-15

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

  17. THE STRUCTURAL EVOLUTION OF FORMING AND EARLY STAGE STAR CLUSTERS

    International Nuclear Information System (INIS)

    Jaehnig, Karl O.; Da Rio, Nicola; Tan, Jonathan C.

    2015-01-01

    We study the degree of angular substructure in the stellar position distribution of young members of Galactic star-forming regions, looking for correlations with distance from cluster center, surface number density of stars, and local dynamical age. To this end we adopt the catalog of members in 18 young (∼1-3 Myr) clusters from the Massive Young Star-Forming Complex Study in Infrared and X-ray Survey and the statistical analysis of the angular dispersion parameter, δ ADP, N . We find statistically significant correlation between δ ADP, N and physical projected distance from the center of the clusters, with the centers appearing smoother than the outskirts, consistent with more rapid dynamical processing on local dynamical, free-fall or orbital timescales. Similarly, smoother distributions are seen in regions of higher surface density, or older dynamical ages. These results indicate that dynamical processing that erases substructure is already well-advanced in young, sometimes still-forming, clusters. Such observations of the dissipation of substructure have the potential to constrain theoretical models of the dynamical evolution of young and forming clusters

  18. Theoretical study of the structure of a Ga{sub 6}N{sub 6} cluster

    Energy Technology Data Exchange (ETDEWEB)

    Song Bin; Cao Peilin; Li Baoxing

    2003-08-25

    The structures and energies of a Ga{sub 6}N{sub 6} cluster have been calculated using a full-potential linear-muffin-tin-orbital (FP-LMTO) method, combined with molecular dynamics and simulated annealing techniques. We obtained 19 structures for a Ga{sub 6}N{sub 6} cluster. The most stable structure we obtained is a C{sub s} three-dimensional structure with a N{sub 2} and N{sub 3} subunits. The calculated results show that the existence of strong N-N bonds still dominates the structure of a Ga{sub 6}N{sub 6} cluster, supporting the previous result made by Kandalam et al. [J. Phys. Chem. B 106 (2002) 1945]. Through the calculation of the density of states we found that the most stable structure of Ga{sub 6}N{sub 6} clusters presented semiconductor-like properties.

  19. Cosmic structure sizes in generic dark energy models

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacharya, Sourav [Indian Institute of Technology Ropar, Department of Physics, Rupnagar, Punjab (India); Tomaras, Theodore N. [ITCP and Department of Physics, University of Crete, Heraklion (Greece)

    2017-08-15

    The maximum allowable size of a spherical cosmic structure as a function of its mass is determined by the maximum turn around radius R{sub TA,max}, the distance from its center where the attraction on a radial test particle due to the spherical mass is balanced with the repulsion due to the ambient dark energy. In this work, we extend the existing results in several directions. (a) We first show that, for w ≠ -1, the expression for R{sub TA,max} found earlier, using the cosmological perturbation theory, can be derived using a static geometry as well. (b) In the generic dark energy model with arbitrary time dependent state parameter w(t), taking into account the effect of inhomogeneities upon the dark energy as well, it is shown that the data constrain w(t = today) > -2.3. (c) We address the quintessence and the generalized Chaplygin gas models, both of which are shown to predict structure sizes consistent with observations. (orig.)

  20. Sibship size, birth order, family structure and childhood mental disorders.

    Science.gov (United States)

    Carballo, Juan J; García-Nieto, Rebeca; Alvarez-García, Raquel; Caro-Cañizares, Irene; López-Castromán, Jorge; Muñoz-Lorenzo, Laura; de Leon-Martinez, Victoria; Baca-García, Enrique

    2013-08-01

    The aim of this study was to determine the role that birth order, sibship size and family structure have as risk factors in the development of common childhood mental disorders. A case-control study design was conducted (N = 16,823). The group under study consisted of all those subjects who had consulted with a psychiatrist/psychologist and had received a clinical diagnosis at public mental health centres within the Region of Madrid (Spain), between 1980 and 2008. A multiple logistic regression was used to explore the independent association with each diagnosis: emotional disorders (ED) with onset specific to childhood, attention deficit hyperactivity disorder (ADHD), conduct disorder (CD), mental retardation (MR), and pervasive developmental disorder (PDD). Birth order and family structure significantly predicted the risk of being diagnosed with ED or ADHD. In addition, sibship size and sex predicted the risk of being diagnosed with a childhood mental disorder. We concluded that being the middle child and living with both biological parents appear to be protective factors against the development of ED or ADHD. Living in large families appears to increase the risk of receiving a CD, MR, or PDD diagnosis. Further research is warranted.

  1. Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters using Density Functional Theory

    Science.gov (United States)

    2017-05-05

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--17-9724 Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters...TELEPHONE NUMBER (include area code) b. ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Equilibrium Structures and Absorption...and electronic excited-state absorption spectra for eqilibrium structures of SixOy molecular clusters using density function theory (DFT) and time

  2. Dark energy and the structure of the Coma cluster of galaxies

    Science.gov (United States)

    Chernin, A. D.; Bisnovatyi-Kogan, G. S.; Teerikorpi, P.; Valtonen, M. J.; Byrd, G. G.; Merafina, M.

    2013-05-01

    Context. We consider the Coma cluster of galaxies as a gravitationally bound physical system embedded in the perfectly uniform static dark energy background as implied by ΛCDM cosmology. Aims: We ask if the density of dark energy is high enough to affect the structure of a large and rich cluster of galaxies. Methods: We base our work on recent observational data on the Coma cluster, and apply our theory of local dynamical effects of dark energy, including the zero-gravity radius RZG of the local force field as the key parameter. Results: 1) Three masses are defined that characterize the structure of a regular cluster: the matter mass MM, the dark-energy effective mass MDE (antigravity affects the structure of the Coma cluster strongly at large radii R ≳ 14 Mpc and should be considered when its total mass is derived.

  3. THE GEMINI/HST CLUSTER PROJECT: STRUCTURAL AND PHOTOMETRIC PROPERTIES OF GALAXIES IN THREE z = 0.28-0.89 CLUSTERS

    International Nuclear Information System (INIS)

    Chiboucas, Kristin; Joergensen, Inger; Barr, Jordi; Collobert, Maela; Davies, Roger; Flint, Kathleen

    2009-01-01

    We present the data processing and analysis techniques we are using to determine the structural and photometric properties of galaxies in our Gemini/HST Galaxy Cluster Project sample. The goal of this study is to understand cluster galaxy evolution in terms of scaling relations and structural properties of cluster galaxies at redshifts 0.15 1/4 law and Sersic function two-dimensional surface brightness profiles to each of the galaxies in our sample. Using simulated galaxies, we test how the assumed profile affects the derived parameters and how the uncertainties affect our Fundamental Plane results. We find that while fitting galaxies that have Sersic index n 1/4 law profiles systematically overestimates the galaxy radius and flux, the combination of profile parameters that enter the Fundamental Plane has uncertainties that are small. Average systematic offsets and associated random uncertainties in magnitude and log r e for n>2 galaxies fitted with r 1/4 law profiles are -0.1 ± 0.3 and 0.1 ± 0.2, respectively. The combination of effective radius and surface brightness, log r e - βlog (I) e , that enters the Fundamental Plane produces offsets smaller than -0.02 ± 0.10. This systematic error is insignificant and independent of galaxy magnitude or size. A catalog of photometry and surface brightness profile parameters is presented for three of the clusters in our sample, RX J0142.0+2131, RX J0152.7-1357, and RX J1226.9+3332 at redshifts 0.28, 0.83, and 0.89, respectively.

  4. Characterization of Radiation-Induced Clustering using Atom Probe Tomography in Nuclear Structural Materials

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Gyeong Geun; Lim, Sang Yeob; Chang, Kun Ok; Ha, Jin Hyung; Kwon, Jun Hyun [KAERI, Daejeon (Korea, Republic of)

    2016-05-15

    The degradations include the change in mechanical properties, which are related to the microstructure evolution caused by irradiation. The most widely used tool for the imaging irradiated microstructure is transmission electron microscopy (TEM). The composition of irradiation defects can be analyzed using X-ray spectroscopy (EDS) equipped in the TEM. However, composition characterization of the nano-sized irradiation defects in the matrix is limited due to the beam broadening of TEM and the overlapping of the probed volume during EDS analysis. Recently, Atom probe tomography (APT) has been introduced to the characterization of irradiation defects. APT provides sub-nano scale position of atoms and the chemical composition of a selected volume. SS316 irradiated with Fe ions at above 300 .deg. C caused significant clustering and segregation of Si and Ni at defect sinks. The neutron irradiated low alloy steel showed similar clustering of Ni and Si. The approach of using APT was demonstrated to be well suited for discovering the structure of irradiation defects and performing quantitative analysis in nuclear materials irradiated at high temperature.

  5. Clustering ERP implementation project activities: a foundation for project size definition

    NARCIS (Netherlands)

    Janssens, G.; Kusters, R.J.; Heemstra, F.J.; Sadiq, A.; Reichert, M.; Schultz, K.; Trienekens, J.J.M.; Moller, C.; Kusters, R.J.

    2007-01-01

    The size of an ERP project can be a useful measurement for predicting the effort needed to complete an ERP implementation project. Because this measurement does not exist, research is needed to find a set of variables which can define the size of an ERP implementation project. This paper shows 21

  6. A spectral clustering search algorithm for predicting shallow landslide size and location

    Science.gov (United States)

    Dino Bellugi; David G. Milledge; William E. Dietrich; Jim A. McKean; J. Taylor Perron; Erik B. Sudderth; Brian Kazian

    2015-01-01

    The potential hazard and geomorphic significance of shallow landslides depend on their location and size. Commonly applied one-dimensional stability models do not include lateral resistances and cannot predict landslide size. Multi-dimensional models must be applied to specific geometries, which are not known a priori, and testing all possible geometries is...

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

    Indian Academy of Sciences (India)

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

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

    Indian Academy of Sciences (India)

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

  9. Understanding the cluster randomised crossover design: a graphical illustraton of the components of variation and a sample size tutorial.

    Science.gov (United States)

    Arnup, Sarah J; McKenzie, Joanne E; Hemming, Karla; Pilcher, David; Forbes, Andrew B

    2017-08-15

    In a cluster randomised crossover (CRXO) design, a sequence of interventions is assigned to a group, or 'cluster' of individuals. Each cluster receives each intervention in a separate period of time, forming 'cluster-periods'. Sample size calculations for CRXO trials need to account for both the cluster randomisation and crossover aspects of the design. Formulae are available for the two-period, two-intervention, cross-sectional CRXO design, however implementation of these formulae is known to be suboptimal. The aims of this tutorial are to illustrate the intuition behind the design; and provide guidance on performing sample size calculations. Graphical illustrations are used to describe the effect of the cluster randomisation and crossover aspects of the design on the correlation between individual responses in a CRXO trial. Sample size calculations for binary and continuous outcomes are illustrated using parameters estimated from the Australia and New Zealand Intensive Care Society - Adult Patient Database (ANZICS-APD) for patient mortality and length(s) of stay (LOS). The similarity between individual responses in a CRXO trial can be understood in terms of three components of variation: variation in cluster mean response; variation in the cluster-period mean response; and variation between individual responses within a cluster-period; or equivalently in terms of the correlation between individual responses in the same cluster-period (within-cluster within-period correlation, WPC), and between individual responses in the same cluster, but in different periods (within-cluster between-period correlation, BPC). The BPC lies between zero and the WPC. When the WPC and BPC are equal the precision gained by crossover aspect of the CRXO design equals the precision lost by cluster randomisation. When the BPC is zero there is no advantage in a CRXO over a parallel-group cluster randomised trial. Sample size calculations illustrate that small changes in the specification of

  10. Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity.

    Science.gov (United States)

    Sun, Geng; Sautet, Philippe

    2018-02-28

    Reactivity studies on catalytic transition metal clusters are usually performed on a single global minimum structure. With the example of a Pt 13 cluster under a pressure of hydrogen, we show from first-principle calculations that low energy metastable structures of the cluster can play a major role for catalytic reactivity and that hence consideration of the global minimum structure alone can severely underestimate the activity. The catalyst is fluxional with an ensemble of metastable structures energetically accessible at reaction conditions. A modified genetic algorithm is proposed to comprehensively search for the low energy metastable ensemble (LEME) structures instead of merely the global minimum structure. In order to reduce the computational cost of density functional calculations, a high dimensional neural network potential is employed to accelerate the exploration. The presence and influence of LEME structures during catalysis is discussed by the example of H covered Pt 13 clusters for two reactions of major importance: hydrogen evolution reaction and methane activation. The results demonstrate that although the number of accessible metastable structures is reduced under reaction condition for Pt 13 clusters, these metastable structures can exhibit high activity and dominate the observed activity due to their unique electronic or structural properties. This underlines the necessity of thoroughly exploring the LEME structures in catalysis simulations. The approach enables one to systematically address the impact of isomers in catalysis studies, taking into account the high adsorbate coverage induced by reaction conditions.

  11. Metastable structures and size effects in small group dynamics.

    Science.gov (United States)

    Lauro Grotto, Rosapia; Guazzini, Andrea; Bagnoli, Franco

    2014-01-01

    In his seminal works on group dynamics Bion defined a specific therapeutic setting allowing psychoanalytic observations on group phenomena. In describing the setting he proposed that the group was where his voice arrived. This physical limit was later made operative by assuming that the natural dimension of a therapeutic group is around 12 people. Bion introduced a theory of the group aspects of the mind in which proto-mental individual states spontaneously evolve into shared psychological states that are characterized by a series of features: (1) they emerge as a consequence of the natural tendency of (both conscious and unconscious) emotions to combine into structured group patterns; (2) they have a certain degree of stability in time; (3) they tend to alternate so that the dissolution of one is rapidly followed by the emergence of another; (4) they can be described in qualitative terms according to the nature of the emotional mix that dominates the state, in structural terms by a kind of typical "leadership" pattern, and in "cognitive" terms by a set of implicit expectations that are helpful in explaining the group behavior (i.e., the group behaves "as if" it was assuming that). Here we adopt a formal approach derived from Socio-physics in order to explore some of the structural and dynamic properties of this small group dynamics. We will described data from an analytic DS model simulating small group interactions of agents endowed with a very simplified emotional and cognitive dynamic in order to assess the following main points: (1) are metastable collective states allowed to emerge in the model and if so, under which conditions in the parameter space? (2) can these states be differentiated in structural terms? (3) to what extent are the emergent dynamic features of the systems dependent of the system size? We will finally discuss possible future applications of the quantitative descriptions of the interaction structure in the small group clinical setting.

  12. Metastable structures and size effects in small group dynamics

    Directory of Open Access Journals (Sweden)

    Rosapia eLauro Grotto

    2014-07-01

    Full Text Available In his seminal works on group dynamics Bion defined a specific therapeutic setting allowing psychoanalytic observations on group phenomena. In describing the setting he proposed that the group was where his voice arrived. This physical limit was later made operative by assuming that the natural dimension of a therapeutic group is around 12 people. Bion introduced a theory of the group aspects of the mind in which proto-mental individual states spontaneously evolve into shared psychological states that are characterized by a series of features: 1 they emerge as a consequence of the natural tendency of (both conscious and unconscious emotions to combine into structured group patterns; 2 they have a certain degree of stability in time; 3 they tend to alternate so that the dissolution of one is rapidly followed by the emergence of another; 4 they can be described in qualitative terms according to the nature of the emotional mix that dominates the state, in structural terms by a kind of typical 'leadership’ pattern, and in 'cognitive’ terms by a set of implicit expectations that are helpful in explaining the group behavior (i.e. the group behaves 'as if’ it was assuming that…. Here we adopt a formal approach derived from Socio-physics in order to explore some of the structural and dynamic properties of this small group dynamics. We will described data from an analytic DS model simulating small group interactions of agents endowed with a very simplified emotional and cognitive dynamic in order to assess the following main points: 1 are metastable collective states allowed to emerge in the model and if so, under which conditions in the parameter space? 3 can these states be differentiated in structural terms? 3 to what extent are the emergent dynamic features of the systems dependent of the system size? We will finally discuss possible future applications of the quantitative descriptions of the interaction structure in the small group clinical

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

    International Nuclear Information System (INIS)

    Anokhin, Sergey

    2008-01-01

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

  14. Computational Study of Magic-Size CdSe Clusters with Complementary Passivation by Carboxylic and Amine Ligands

    KAUST Repository

    Voznyy, Oleksandr; Mokkath, Junais Habeeb; Jain, Ankit; Sargent, Edward H.; Schwingenschlö gl, Udo

    2016-01-01

    The electronic and optical properties of tetrahedral CdSe magic clusters (average diameter.5 nm) protected by carboxyl and amine ligands, which correspond to previously reported experimental structures, are studied using density functional theory. We find extreme ligand packing densities, capping every single dangling bond of the inorganic core, strong dependence of the Z-type metal carboxylate binding on the amount of excess amine, and potential for improved photoluminescence upon replacing phenyl ligands with alkanes. The computed absorption spectra of the Cd35Se20 cluster agree well with experiments, resolving the 0.2 eV splitting of the first exciton peak due to spin-orbit coupling. We discuss the origin of the significant broadening of the optical spectra as due to phonons and structural variations in the ligand configurations and inorganic core apexes. © 2016 American Chemical Society.

  15. Computational Study of Magic-Size CdSe Clusters with Complementary Passivation by Carboxylic and Amine Ligands

    KAUST Repository

    Voznyy, Oleksandr

    2016-04-28

    The electronic and optical properties of tetrahedral CdSe magic clusters (average diameter.5 nm) protected by carboxyl and amine ligands, which correspond to previously reported experimental structures, are studied using density functional theory. We find extreme ligand packing densities, capping every single dangling bond of the inorganic core, strong dependence of the Z-type metal carboxylate binding on the amount of excess amine, and potential for improved photoluminescence upon replacing phenyl ligands with alkanes. The computed absorption spectra of the Cd35Se20 cluster agree well with experiments, resolving the 0.2 eV splitting of the first exciton peak due to spin-orbit coupling. We discuss the origin of the significant broadening of the optical spectra as due to phonons and structural variations in the ligand configurations and inorganic core apexes. © 2016 American Chemical Society.

  16. Size-based emphysema cluster analysis on low attenuation area in 3D volumetric CT: comparison with pulmonary functional test

    Science.gov (United States)

    Lee, Minho; Kim, Namkug; Lee, Sang Min; Seo, Joon Beom; Oh, Sang Young

    2015-03-01

    To quantify low attenuation area (LAA) of emphysematous regions according to cluster size in 3D volumetric CT data of chronic obstructive pulmonary disease (COPD) patients and to compare these indices with their pulmonary functional test (PFT). Sixty patients with COPD were scanned by a more than 16-multi detector row CT scanner (Siemens Sensation 16 and 64) within 0.75mm collimation. Based on these LAA masks, a length scale analysis to estimate each emphysema LAA's size was performed as follows. At first, Gaussian low pass filter from 30mm to 1mm kernel size with 1mm interval on the mask was performed from large to small size, iteratively. Centroid voxels resistant to the each filter were selected and dilated by the size of the kernel, which was regarded as the specific size emphysema mask. The slopes of area and number of size based LAA (slope of semi-log plot) were analyzed and compared with PFT. PFT parameters including DLco, FEV1, and FEV1/FVC were significantly (all p-value< 0.002) correlated with the slopes (r-values; -0.73, 0.54, 0.69, respectively) and EI (r-values; -0.84, -0.60, -0.68, respectively). In addition, the D independently contributed regression for FEV1 and FEV1/FVC (adjust R sq. of regression study: EI only, 0.70, 0.45; EI and D, 0.71, 0.51, respectively). By the size based LAA segmentation and analysis, we evaluated the Ds of area, number, and distribution of size based LAA, which would be independent factors for predictor of PFT parameters.

  17. Isolated electrostatic structures observed throughout the Cluster orbit: relationship to magnetic field strength

    Directory of Open Access Journals (Sweden)

    J. S. Pickett

    2004-07-01

    Full Text Available Isolated electrostatic structures are observed throughout much of the 4RE by 19.6RE Cluster orbit. These structures are observed in the Wideband plasma wave instrument's waveform data as bipolar pulses (one positive and one negative peak in the electric field amplitude and tripolar pulses (two positive and one negative peak, or vice versa. These structures are observed at all of the boundary layers, in the solar wind and magnetosheath, and along auroral field lines at 4.5-6.5RE. Using the Wideband waveform data from the various Cluster spacecraft we have carried out a survey of the amplitudes and time durations of these structures and how these quantities vary with the local magnetic field strength. Such a survey has not been carried out before, and it reveals certain characteristics of solitary structures in a finite magnetic field, a topic still inadequately addressed by theories. We find that there is a broad range of electric field amplitudes at any specific magnetic field strength, and there is a general trend for the electric field amplitudes to increase as the strength of the magnetic field increases over a range of 5 to 500nT. We provide a possible explanation for this trend that relates to the structures being Bernstein-Greene-Kruskal mode solitary waves. There is no corresponding dependence of the duration of the structures on the magnetic field strength, although a plot of these two quantities reveals the unexpected result that with the exception of the magnetosheath, all of the time durations for all of the other regions are comparable, whereas the magnetosheath time durations clearly are in a different category of much smaller time duration. We speculate that this implies that the structures are much smaller in size. The distinctly different pulse durations for the magnetosheath pulses indicate the possibility that the pulses are generated by a mechanism which is different

  18. A catalogue of masses, structural parameters and velocity dispersion profiles of 112 Milky Way globular clusters

    Science.gov (United States)

    Baumgardt, H.; Hilker, M.

    2018-05-01

    We have determined masses, stellar mass functions and structural parameters of 112 Milky Way globular clusters by fitting a large set of N-body simulations to their velocity dispersion and surface density profiles. The velocity dispersion profiles were calculated based on a combination of more than 15,000 high-precision radial velocities which we derived from archival ESO/VLT and Keck spectra together with ˜20, 000 published radial velocities from the literature. Our fits also include the stellar mass functions of the globular clusters, which are available for 47 clusters in our sample, allowing us to self-consistently take the effects of mass segregation and ongoing cluster dissolution into account. We confirm the strong correlation between the global mass functions of globular clusters and their relaxation times recently found by Sollima & Baumgardt (2017). We also find a correlation of the escape velocity from the centre of a globular cluster and the fraction of first generation stars (FG) in the cluster recently derived for 57 globular clusters by Milone et al. (2017), but no correlation between the FG star fraction and the global mass function of a globular cluster. This could indicate that the ability of a globular cluster to keep the wind ejecta from the polluting star(s) is the crucial parameter determining the presence and fraction of second generation stars and not its later dynamical mass loss.

  19. PREFACE: 10th International Conference on Clustering Aspects of Nuclear Structure and Dynamics (CLUSTER'12)

    Science.gov (United States)

    Lovas, R. G.; Dombrádi, Zs; Kiss, G. G.; Kruppa, A. T.; Lévai, G.

    2013-04-01

    As Editors of this Proceedings volume and organizers as well as participants of the Conference, let us sum up a few facts about the Conference and let us add some subjective notes. The conference was held at Köolcsey Centre, a prestigious site of scientific and business meetings and cultural events in the city of Debrecen, Hungary, 24-28 September 2012. The city was chosen as the home of the Institute of Nuclear Research of the Hungarian Academy of Sciences, the home institution of the organizers. The Institute was visited by some of the participants. The organizing team was complemented by some belonging to the University of Debrecen, which made it possible to hold the conference dinner in the marvellous covered 'ceremonial court' of the University. The participants were taken for an excursion and wine tasting to a wine cellar at Tokaj, centre of, historically, the most significant wine producing area in Hungary. By coincidence, the closing day coincided with the day of what is called the Researchers' Night in the European Union. That night, (or rather, that evening) every year there is a public lecture in the Institute of Nuclear Research for a general audience, mainly secondary-school pupils. The public lecture scheduled on this occasion was held by one of the participants of the conference who represented the world outside Hungary and yet was able to deliver a talk in Hungarian. He is Professor Kálmán Varga, Vanderbilt University. The title of his talk was Simulation of Nanosystems ( http://kutatokejszakaja.hu/2012/esemenynaptar/esemeny.php?id=112&menu_id=4). There were 115 registered participants, representing 22 countries of Europe, Africa, Asia, Central, South and North America. We had 44 plenary talks and 47 talks presented in parallel sessions. In the Programme list the talks are arranged following the session structure of the Conference. In this list the invited speakers are marked by asterisks. All the talks in the plenary sessions were invited talks

  20. High sintering resistance of size-selected platinum cluster catalysts by suppressed ostwald ripening

    DEFF Research Database (Denmark)

    Wettergren, Kristina; Schweinberger, Florian F.; Deiana, Davide

    2014-01-01

    on different supports exhibit remarkable intrinsic sintering resistance even under reaction conditions. The observed stability is related to suppression of Ostwald ripening by elimination of its main driving force via size-selection. This study thus constitutes a general blueprint for the rational design...... of sintering resistant catalyst systems and for efficient experimental strategies to determine sintering mechanisms. Moreover, this is the first systematic experimental investigation of sintering processes in nanoparticle systems with an initially perfectly monomodal size distribution under ambient conditions....

  1. Size-dependent structure of CdSe nanoclusters formed after ion implantation in MgO

    OpenAIRE

    van Huis, MA; van Veen, A; Schut, H; Eijt, SWH; Kooi, BJ; De Hosson, JTM

    2005-01-01

    The band gap as well as the optical and structural properties of semiconductor CdSe nanoclusters change as a function of the nanocluster size. Embedded CdSe nanoclusters in MgO were created by means of sequential Cd and Se ion implantation followed by thermal annealing. Changes during annealing were monitored using optical absorption and positron annihilation spectroscopy. High-resolution TEM on cross-sections after annealing at a temperature of 1300 K showed that clusters with a size below 5...

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

    Indian Academy of Sciences (India)

    Unknown

    Keywords. Car–Parrinello molecular dynamics; hydrogenated silicon clusters; electronic structure calcula- ... the molecular dynamics simulation, allows us to describe dynamics of ... work through charge density analysis (Balamurugan and.

  3. Program package for calculating matrix elements of two-cluster structures in nuclei

    International Nuclear Information System (INIS)

    Krivec, R.; Mihailovic, M.V.; Kernforschungszentrum Karlsruhe G.m.b.H.

    1982-01-01

    Matrix elements of operators between Slater determinants of two-cluster structures must be expanded into partial waves for the purpose of angular momentum projection. The expansion coefficients contain integrals over the spherical angles theta and phi. (orig.)

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

    Science.gov (United States)

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

    2017-11-01

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

  5. Structure and Dynamics of the Globular Cluster Palomar 13

    Science.gov (United States)

    Bradford, J. D.; Geha, M.; Muñoz, R. R.; Santana, F. A.; Simon, J. D.; Côté, P.; Stetson, P. B.; Kirby, E.; Djorgovski, S. G.

    2011-12-01

    We present Keck/DEIMOS spectroscopy and Canada-France-Hawaii Telescope/MegaCam photometry for the Milky Way globular cluster Palomar 13. We triple the number of spectroscopically confirmed members, including many repeat velocity measurements. Palomar 13 is the only known globular cluster with possible evidence for dark matter, based on a Keck/High Resolution Echelle Spectrometer 21 star velocity dispersion of σ = 2.2 ± 0.4 km s-1. We reproduce this measurement, but demonstrate that it is inflated by unresolved binary stars. For our sample of 61 stars, the velocity dispersion is σ = 0.7+0.6 -0.5 km s-1. Combining our DEIMOS data with literature values, our final velocity dispersion is σ = 0.4+0.4 -0.3 km s-1. We determine a spectroscopic metallicity of [Fe/H] = -1.6 ± 0.1 dex, placing a 1σ upper limit of σ[Fe/H] ~ 0.2 dex on any internal metallicity spread. We determine Palomar 13's total luminosity to be MV = -2.8 ± 0.4, making it among the least luminous known globular clusters. The photometric isophotes are regular out to the half-light radius and mildly irregular outside this radius. The outer surface brightness profile slope is shallower than typical globular clusters (Σvpropr η, η = -2.8 ± 0.3). Thus at large radius, tidal debris is likely affecting the appearance of Palomar 13. Combining our luminosity with the intrinsic velocity dispersion, we find a dynamical mass of M 1/2 = 1.3+2: 7 -1.3 × 103 M ⊙ and a mass-to-light ratio of M/LV = 2.4+5.0 -2.4 M ⊙/L ⊙. Within our measurement errors, the mass-to-light ratio agrees with the theoretical predictions for a single stellar population. We conclude that, while there is some evidence for tidal stripping at large radius, the dynamical mass of Palomar 13 is consistent with its stellar mass and neither significant dark matter, nor extreme tidal heating, is required to explain the cluster dynamics. The data presented herein were obtained at the W. M. Keck Observatory, which is operated as a

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

    Directory of Open Access Journals (Sweden)

    Górecki J.

    2017-01-01

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

  7. Catastrophe Bonds. From Structure to Strategy – A Cluster Analysis at European Level

    Directory of Open Access Journals (Sweden)

    Laura-Gabriela CONSTANTIN

    2014-12-01

    Full Text Available As a core activity and discipline of corporate management and corporate governance, risk management is, especially nowadays, a central part in pursuing the sustainable development desiderates, both from the perspective of the firm and of the society as a whole.Considering the negative impact natural catastrophes have on the companies’ and countries’ competitiveness, the development of sustainable financial products that make a contribution to transferring the risk and allocating the capital in case of disasters stands for a continual preoccupation, especially for the (reinsurance industry, while the study of catastrophe bonds – insurance-linked securities – is of interest in the specialized literature. In this context, the scope of the present research is to expand the empirical studies within this field while examining the link between the structure of the catastrophe bonds and the risk management approach employed while accessing the capital markets through this transactions.The methodology entailed clustering a selection of transactions developed by European cedents based on the size of each issue and correlating the results with an innovative score, developed to encompass several important catastrophe bonds structural components.The findings reflect that the general structural elements of the financial transactions reflect closely the corporate approach regarding the innovative risk intermediation instruments for the examined catastrophe bonds deals. The outcomes also emphasize, as expected, that companies with a stronger presence on this market seem to have a more sophisticated risk management approach.

  8. Probing the Electronic Structure and Band Gap Evolution of Titanium Oxide Clusters (TiO2)n- (n=1-10) Using Photoelectron Spectroscopy

    International Nuclear Information System (INIS)

    Zhai, Hua-jin; Wang, Lai S.

    2007-01-01

    TiO2 is a wide-band gap semiconductor and it is an important material for photocatalysis. Here we report an experimental investigation of the electronic structure of (TiO2)n clusters and how their band gap evolves as a function of size using anion photoelectron spectroscopy (PES). PES spectra of (TiO2)n- clusters for n = 1-10 have been obtained at 193 (6.424 eV) and 157 nm (7.866 eV). The high photon energy at 157 nm allows the band gap of the TiO2 clusters to be clearly revealed up to n = 10. The band gap is observed to be strongly size-dependent for n 1 appears to be localized in a tricoordinated Ti atom, creating a single Ti3+ site and making these clusters ideal molecular models for mechanistic understanding of TiO2 surface defects and photocatalytic properties

  9. Design and capabilities of an experimental setup based on magnetron sputtering for formation and deposition of size-selected metal clusters on ultra-clean surfaces

    DEFF Research Database (Denmark)

    Hartmann, Hannes; Popok, Vladimir; Barke, Ingo

    2012-01-01

    The design and performance of an experimental setup utilizing a magnetron sputtering source for production of beams of ionized size-selected clusters for deposition in ultra-high vacuum is described. For the case of copper cluster formation the influence of different source parameters is studied...

  10. Initiation of explosive mixtures having multi-sized structures

    Science.gov (United States)

    Vasil'ev, A. A.; Vasiliev, V. A.; Trotsyuk, A. V.

    2016-10-01

    Theory of strong blast was used as the basis for the experimental method of determining of the energy of source which provides the initiation of combustible mixture. For mono-fuel mixtures the following parameters were experimentally determined at testing: the critical initiation energy of a cylindrical detonation wave in mixtures 2H2+O2 and C2H2+2.5O2 (exploding wire); the critical initiation energy of a spherical detonation in a mixture of C2H2+2.5O2 (electrical discharge). Similarly, for the double-fuel mixtures of acetylene - nitrous oxide - oxygen (having bifurcation cellular structures) the critical initiation energy of spherical wave was determined also. It was found that for the stoichiometric mixture on both fuel components the critical energy of mixture with the bifurcation structure was undervalued by several times in comparison with the value of the critical energy for the mono-fuel mixture, in which the cell size at a given pressure is determined by the large scale of bifurcation cells. This result shows the decrease of the critical energy with an increase of the number of "hot spots", which are the numerous areas of collision of the transverse waves of large and small scales in a mixture with bifurcation properties.

  11. Theoretical study of structures of Ga{sub 5}N{sub 5} cluster

    Energy Technology Data Exchange (ETDEWEB)

    Song Bin; Cao Peilin

    2002-12-23

    The structures and energies of a Ga{sub 5}N{sub 5} cluster have been calculated using a full-potential linear-muffin-tin-orbital (FP-LMTO) method, combined with molecular dynamics technique. Twenty-four structures for a Ga{sub 5}N{sub 5} cluster have been obtained. The most stable structure is a C{sub 1} planar structure with a N{sub 3} subunit. The Ga{sub 5}N{sub 5} clusters show a preference for a N{sub 3} subunit, revealing the same behavior as in the Ga{sub 3}N{sub 3} and Ga{sub 4}N{sub 4} clusters. The existence of strong N-N bonds dominates the structure of a Ga{sub 5}N{sub 5} cluster. Through the calculation of the density of states we found that the most stable structure of Ga{sub 5}N{sub 5} clusters presented semiconductor-like properties.

  12. The KMOS Cluster Survey (KCS). II. The Effect of Environment on the Structural Properties of Massive Cluster Galaxies at Redshift 1.39 < z < 1.61

    Science.gov (United States)

    Chan, Jeffrey C. C.; Beifiori, Alessandra; Saglia, Roberto P.; Mendel, J. Trevor; Stott, John P.; Bender, Ralf; Galametz, Audrey; Wilman, David J.; Cappellari, Michele; Davies, Roger L.; Houghton, Ryan C. W.; Prichard, Laura J.; Lewis, Ian J.; Sharples, Ray; Wegner, Michael

    2018-03-01

    We present results on the structural properties of massive passive galaxies in three clusters at 1.39 R-band sizes of these galaxies are a factor of ∼2–3 smaller than their local counterparts. The slopes of the relation between the stellar mass and the light-weighted size are consistent with recent studies in clusters and the field. Their mass-weighted sizes are smaller than the rest-frame R-band sizes, with an average mass-weighted to light-weighted size ratio that varies between ∼0.45 and 0.8 among the clusters. We find that the median light-weighted size of the passive galaxies in the two more evolved clusters is ∼24% larger than that for field galaxies, independent of the use of circularized effective radii or semimajor axes. These two clusters also show a smaller size ratio than the less evolved cluster, which we investigate using color gradients to probe the underlying {M}* /{L}{{{H}}160} gradients. The median color gradients are ∇z ‑ H ∼ ‑0.4 mag dex‑1, twice the local value. Using stellar populations models, these gradients are best reproduced by a combination of age and metallicity gradients. Our results favor the minor merger scenario as the dominant process responsible for the observed galaxy properties and the environmental differences at this redshift. The environmental differences support that clusters experience accelerated structural evolution compared to the field, likely via an epoch of enhanced minor merger activity during cluster assembly. Based on observations obtained at the Very Large Telescope (VLT) of the European Southern Observatory (ESO; program IDs: 092.A-0210; 093.A-0051; 094.A-0578; 095.A-0137(A); 096.A-0189(A); 097.A-0332(A)). This work is based on observations made with the NASA/ESA HST, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 5-26555. These observations are associated with program GO 13687, as well as with the CANDELS Multi-Cycle Treasury

  13. Location and Size Planning of Distributed Photovoltaic Generation in Distribution network System Based on K-means Clustering Analysis

    Science.gov (United States)

    Lu, Siqi; Wang, Xiaorong; Wu, Junyong

    2018-01-01

    The paper presents a method to generate the planning scenarios, which is based on K-means clustering analysis algorithm driven by data, for the location and size planning of distributed photovoltaic (PV) units in the network. Taken the power losses of the network, the installation and maintenance costs of distributed PV, the profit of distributed PV and the voltage offset as objectives and the locations and sizes of distributed PV as decision variables, Pareto optimal front is obtained through the self-adaptive genetic algorithm (GA) and solutions are ranked by a method called technique for order preference by similarity to an ideal solution (TOPSIS). Finally, select the planning schemes at the top of the ranking list based on different planning emphasis after the analysis in detail. The proposed method is applied to a 10-kV distribution network in Gansu Province, China and the results are discussed.

  14. M31 GLOBULAR CLUSTER STRUCTURES AND THE PRESENCE OF X-RAY BINARIES

    International Nuclear Information System (INIS)

    Agar, J. R. R.; Barmby, P.

    2013-01-01

    The Andromeda galaxy, M31, has several times the number of globular clusters found in the Milky Way. It contains a correspondingly larger number of low-mass X-ray binaries (LMXBs) associated with globular clusters, and as such can be used to investigate the cluster properties that lead to X-ray binary formation. The best tracer of the spatial structure of M31 globulars is the high-resolution imaging available from the Hubble Space Telescope (HST), and we have used HST data to derive structural parameters for 29 LMXB-hosting M31 globular clusters. These measurements are combined with structural parameters from the literature for a total of 41 (of 50 known) LMXB clusters and a comparison sample of 65 non-LMXB clusters. Structural parameters measured in blue bandpasses are found to be slightly different (smaller core radii and higher concentrations) than those measured in red bandpasses; this difference is enhanced in LMXB clusters and could be related to stellar population differences. Clusters with LMXBs show higher collision rates for their mass compared to clusters without LMXBs, and collision rates estimated at the core radius show larger offsets than rates estimated at the half-light radius. These results are consistent with the dynamical formation scenario for LMXBs. A logistic regression analysis finds that, as expected, the probability of a cluster hosting an LMXB increases with increasing collision rate and proximity to the galaxy center. The same analysis finds that probability of a cluster hosting an LMXB decreases with increasing cluster mass at a fixed collision rate, although we caution that this could be due to sample selection effects. Metallicity is found to be a less important predictor of LMXB probability than collision rate, mass, or distance, even though LMXB clusters have a higher metallicity on average. This may be due to the interaction of location and metallicity: a sample of M31 LMXBs with a greater range in galactocentric distance would

  15. Data Clustering

    Science.gov (United States)

    Wagstaff, Kiri L.

    2012-03-01

    On obtaining a new data set, the researcher is immediately faced with the challenge of obtaining a high-level understanding from the observations. What does a typical item look like? What are the dominant trends? How many distinct groups are included in the data set, and how is each one characterized? Which observable values are common, and which rarely occur? Which items stand out as anomalies or outliers from the rest of the data? This challenge is exacerbated by the steady growth in data set size [11] as new instruments push into new frontiers of parameter space, via improvements in temporal, spatial, and spectral resolution, or by the desire to "fuse" observations from different modalities and instruments into a larger-picture understanding of the same underlying phenomenon. Data clustering algorithms provide a variety of solutions for this task. They can generate summaries, locate outliers, compress data, identify dense or sparse regions of feature space, and build data models. It is useful to note up front that "clusters" in this context refer to groups of items within some descriptive feature space, not (necessarily) to "galaxy clusters" which are dense regions in physical space. The goal of this chapter is to survey a variety of data clustering methods, with an eye toward their applicability to astronomical data analysis. In addition to improving the individual researcher’s understanding of a given data set, clustering has led directly to scientific advances, such as the discovery of new subclasses of stars [14] and gamma-ray bursts (GRBs) [38]. All clustering algorithms seek to identify groups within a data set that reflect some observed, quantifiable structure. Clustering is traditionally an unsupervised approach to data analysis, in the sense that it operates without any direct guidance about which items should be assigned to which clusters. There has been a recent trend in the clustering literature toward supporting semisupervised or constrained

  16. Low PIP2 molar fractions induce nanometer size clustering in giant unilamellar vesicles containing POPC

    DEFF Research Database (Denmark)

    Salvemini, Iyrri; Gaua, D.; Reid, J.

    2014-01-01

    generalized polarization function (GP) with unlabeled PIP2 and single point fluorescence correlation spectroscopy and brightness analysis of various BODIPY labeled PIP2 to determine the presence of clusters in the membrane of giant unilamellar vesicles (GUVs) made of 1-palmitoyl-2-oleoyl-sn-glycero-3......-phosphocholine (POPC) or a mixture of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), sphingomyelin and cholesterol. We determined the number of freely diffusing fluorescent BODIPY molecules in the membrane and found that in GUVs containing various amounts of labeled PIP2, this number was significantly lower...... than in GUVs made with the control BODIPY labeled hexadecyl phosphatidylcholine (BODIPY-HPC). Also, we noted an increase in brightness of the labeled PIP2 particles with increasing labeled PIP2 molar fraction. Together with the observed change in LAURDAN GP with increasing molar fraction of unlabeled...

  17. Finite Size Effects in Chemical Bonding: From Small Clusters to Solids

    DEFF Research Database (Denmark)

    Kleis, Jesper; Greeley, Jeffrey Philip; Romero, N. A.

    2011-01-01

    We address the fundamental question of which size a metallic nano-particle needs to have before its surface chemical properties can be considered to be those of a solid, rather than those of a large molecule. Calculations of adsorption energies for carbon monoxide and oxygen on a series of gold...

  18. Acoustic Cluster Therapy: In Vitro and Ex Vivo Measurement of Activated Bubble Size Distribution and Temporal Dynamics.

    Science.gov (United States)

    Healey, Andrew John; Sontum, Per Christian; Kvåle, Svein; Eriksen, Morten; Bendiksen, Ragnar; Tornes, Audun; Østensen, Jonny

    2016-05-01

    Acoustic cluster technology (ACT) is a two-component, microparticle formulation platform being developed for ultrasound-mediated drug delivery. Sonazoid microbubbles, which have a negative surface charge, are mixed with micron-sized perfluoromethylcyclopentane droplets stabilized with a positively charged surface membrane to form microbubble/microdroplet clusters. On exposure to ultrasound, the oil undergoes a phase change to the gaseous state, generating 20- to 40-μm ACT bubbles. An acoustic transmission technique is used to measure absorption and velocity dispersion of the ACT bubbles. An inversion technique computes bubble size population with temporal resolution of seconds. Bubble populations are measured both in vitro and in vivo after activation within the cardiac chambers of a dog model, with catheter-based flow through an extracorporeal measurement flow chamber. Volume-weighted mean diameter in arterial blood after activation in the left ventricle was 22 μm, with no bubbles >44 μm in diameter. After intravenous administration, 24.4% of the oil is activated in the cardiac chambers. Copyright © 2016 World Federation for Ultrasound in Medicine & Biology. Published by Elsevier Inc. All rights reserved.

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

    Science.gov (United States)

    Nie, Chun-Xiao

    2018-02-01

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

  20. Long term simulation of point defect cluster size distributions from atomic displacement cascades in Fe70Cr20Ni10

    International Nuclear Information System (INIS)

    Souidi, A.; Hou, M.; Becquart, C.S.; Domain, C.; De Backer, A.

    2015-01-01

    We have used an Object Kinetic Monte Carlo (OKMC) model to simulate the long term evolution of the primary damage in Fe 70 Cr 20 Ni 10 alloys. The mean number of Frenkel pairs created by different Primary Knocked on Atoms (PKA) was estimated by Molecular Dynamics using a ternary EAM potential developed in the framework of the PERFORM-60 European project. This number was then used to obtain the vacancy–interstitial recombination distance required in the calculation of displacement cascades in the Binary Collision Approximation (BCA) with code MARLOWE (Robinson, 1989). The BCA cascades have been generated in the 10–100 keV range with the MARLOWE code and two different screened Coulomb potentials, namely, the Molière approximation to the Thomas–Fermi potential and the so-called “Universal” potential by Ziegler, Biersack and Littmark (ZBL). These cascades have been used as input to the OKMC code LAKIMOCA (Domain et al., 2004), with a set of parameters for describing the mobility of point defect clusters based on ab initio calculations and experimental data. The cluster size distributions have been estimated for irradiation doses of 0.1 and 1 dpa, and a dose rate of 10 −7 dpa/s at 600 K. We demonstrate that, like in the case of BCC iron, cluster size distributions in the long term are independent of the cascade energy and that the recursive cascade model suggested for BCC iron in Souidi et al. (2011) also applies to FCC Fe 70 Cr 20 Ni 10. The results also show that the influence of the BCA potential is sizeable but the qualitative correspondence in the predicted long term evolution is excellent

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

    Science.gov (United States)

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

    2018-02-01

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

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

  3. Weighted similarity-based clustering of chemical structures and bioactivity data in early drug discovery.

    Science.gov (United States)

    Perualila-Tan, Nolen Joy; Shkedy, Ziv; Talloen, Willem; Göhlmann, Hinrich W H; Moerbeke, Marijke Van; Kasim, Adetayo

    2016-08-01

    The modern process of discovering candidate molecules in early drug discovery phase includes a wide range of approaches to extract vital information from the intersection of biology and chemistry. A typical strategy in compound selection involves compound clustering based on chemical similarity to obtain representative chemically diverse compounds (not incorporating potency information). In this paper, we propose an integrative clustering approach that makes use of both biological (compound efficacy) and chemical (structural features) data sources for the purpose of discovering a subset of compounds with aligned structural and biological properties. The datasets are integrated at the similarity level by assigning complementary weights to produce a weighted similarity matrix, serving as a generic input in any clustering algorithm. This new analysis work flow is semi-supervised method since, after the determination of clusters, a secondary analysis is performed wherein it finds differentially expressed genes associated to the derived integrated cluster(s) to further explain the compound-induced biological effects inside the cell. In this paper, datasets from two drug development oncology projects are used to illustrate the usefulness of the weighted similarity-based clustering approach to integrate multi-source high-dimensional information to aid drug discovery. Compounds that are structurally and biologically similar to the reference compounds are discovered using this proposed integrative approach.

  4. The structures of P{sub 8} and P{sub 9} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Song Bin; Cao Peilin; Zhao Wei; Li Baoxing [Zhejiang Univ., Hangzhou, ZJ (China). Dept. of Physics

    2001-08-01

    Full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO MD) calculations have been performed to investigate the structures and energies of P{sub 8} and P{sub 9} clusters. We get fourteen stable structures for P{sub 8} and fifteen stable structures for P{sub 9}. The results confirm that ''cuneane'' structure is the most stable isomer of P{sub 8} clusters. However, the distortion of a D{sub 3h} prism, which has not been reported so far, is the most stable among the fifteen P{sub 9} isomers. (orig.)

  5. Application of the AMPLE cluster-and-truncate approach to NMR structures for molecular replacement

    Energy Technology Data Exchange (ETDEWEB)

    Bibby, Jaclyn [University of Liverpool, Liverpool L69 7ZB (United Kingdom); Keegan, Ronan M. [Research Complex at Harwell, STFC Rutherford Appleton Laboratory, Didcot OX11 0FA (United Kingdom); Mayans, Olga [University of Liverpool, Liverpool L69 7ZB (United Kingdom); Winn, Martyn D. [Science and Technology Facilities Council Daresbury Laboratory, Warrington WA4 4AD (United Kingdom); Rigden, Daniel J., E-mail: drigden@liv.ac.uk [University of Liverpool, Liverpool L69 7ZB (United Kingdom)

    2013-11-01

    Processing of NMR structures for molecular replacement by AMPLE works well. AMPLE is a program developed for clustering and truncating ab initio protein structure predictions into search models for molecular replacement. Here, it is shown that its core cluster-and-truncate methods also work well for processing NMR ensembles into search models. Rosetta remodelling helps to extend success to NMR structures bearing low sequence identity or high structural divergence from the target protein. Potential future routes to improved performance are considered and practical, general guidelines on using AMPLE are provided.

  6. Size effect in the strength of concrete structures

    Indian Academy of Sciences (India)

    R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

    The fracture mechanics size effect, as opposed to the Weibull statistical size effect, is a .... Solutions for TPB beam and a typical wedge-splitting geometry have been ..... Bazant Z P 1984 Size effect in blunt fracture: Concrete, rock, metal. J. Eng.

  7. Size and composition-controlled fabrication of VO2 nanocrystals by terminated cluster growth

    Energy Technology Data Exchange (ETDEWEB)

    Anders, Andre; Slack, Jonathan

    2013-05-14

    A physical vapor deposition-based route for the fabrication of VO2 nanoparticles is demonstrated, consisting of reactive sputtering and vapor condensation at elevated pressures. The oxidation of vanadium atoms is an efficient heterogeneous nucleation method, leading to high nanoparticle throughtput. Fine control of the nanoparticle size and composition is obtained. Post growth annealing leads to crystalline VO2 nanoparticles with optimum thermocromic and plasmonic properties.

  8. Structure, reactivity and electronic properties of Mn doped Ni{sub 13} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Banerjee, Radhashyam; Datta, Soumendu; Mookerjee, Abhijit, E-mail: abhijit.mookerjee61@gmail.com

    2013-06-15

    In this work we have studied the structural and magnetic properties of Ni{sub 13} cluster mono- and bi-doped with Mn atoms. We have noted their tendency of being reactive toward the H{sub 2} molecule. We have found unusually enhanced stability in the mono-doped cluster (i.e. of the Ni{sub 12}Mn) and the diminished stability of the corresponding chemisorbed cluster, Ni{sub 12}MnH{sub 2}. Our analysis of the stability and HOMO–LUMO gap explains this unusual behavior. Interestingly, we have also seen the quenching in the net magnetic moment upon H{sub 2} absorption in the doped Ni{sub 13−m}Mn{sub m} alloy clusters. This has been reported earlier for smaller Ni{sub n} clusters [1].

  9. Structure, reactivity and electronic properties of Mn doped Ni13 clusters

    International Nuclear Information System (INIS)

    Banerjee, Radhashyam; Datta, Soumendu; Mookerjee, Abhijit

    2013-01-01

    In this work we have studied the structural and magnetic properties of Ni 13 cluster mono- and bi-doped with Mn atoms. We have noted their tendency of being reactive toward the H 2 molecule. We have found unusually enhanced stability in the mono-doped cluster (i.e. of the Ni 12 Mn) and the diminished stability of the corresponding chemisorbed cluster, Ni 12 MnH 2 . Our analysis of the stability and HOMO–LUMO gap explains this unusual behavior. Interestingly, we have also seen the quenching in the net magnetic moment upon H 2 absorption in the doped Ni 13−m Mn m alloy clusters. This has been reported earlier for smaller Ni n clusters [1

  10. Structure, reactivity and electronic properties of Mn doped Ni13 clusters

    Science.gov (United States)

    Banerjee, Radhashyam; Datta, Soumendu; Mookerjee, Abhijit

    2013-06-01

    In this work we have studied the structural and magnetic properties of Ni13 cluster mono- and bi-doped with Mn atoms. We have noted their tendency of being reactive toward the H2 molecule. We have found unusually enhanced stability in the mono-doped cluster (i.e. of the Ni12Mn) and the diminished stability of the corresponding chemisorbed cluster, Ni12MnH2. Our analysis of the stability and HOMO-LUMO gap explains this unusual behavior. Interestingly, we have also seen the quenching in the net magnetic moment upon H2 absorption in the doped NiMnm alloy clusters. This has been reported earlier for smaller Nin clusters [1].

  11. EVOLUTION AND DISTRIBUTION OF MAGNETIC FIELDS FROM ACTIVE GALACTIC NUCLEI IN GALAXY CLUSTERS. II. THE EFFECTS OF CLUSTER SIZE AND DYNAMICAL STATE

    International Nuclear Information System (INIS)

    Xu Hao; Li Hui; Collins, David C.; Li, Shengtai; Norman, Michael L.

    2011-01-01

    Theory and simulations suggest that magnetic fields from radio jets and lobes powered by their central super massive black holes can be an important source of magnetic fields in the galaxy clusters. This is Paper II in a series of studies where we present self-consistent high-resolution adaptive mesh refinement cosmological magnetohydrodynamic simulations that simultaneously follow the formation of a galaxy cluster and evolution of magnetic fields ejected by an active galactic nucleus. We studied 12 different galaxy clusters with virial masses ranging from 1 x 10 14 to 2 x 10 15 M sun . In this work, we examine the effects of the mass and merger history on the final magnetic properties. We find that the evolution of magnetic fields is qualitatively similar to those of previous studies. In most clusters, the injected magnetic fields can be transported throughout the cluster and be further amplified by the intracluster medium (ICM) turbulence during the cluster formation process with hierarchical mergers, while the amplification history and the magnetic field distribution depend on the cluster formation and magnetism history. This can be very different for different clusters. The total magnetic energies in these clusters are between 4 x 10 57 and 10 61 erg, which is mainly decided by the cluster mass, scaling approximately with the square of the total mass. Dynamically older relaxed clusters usually have more magnetic fields in their ICM. The dynamically very young clusters may be magnetized weakly since there is not enough time for magnetic fields to be amplified.

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

  13. Cluster analysis as a method for determining size ranges for spinal implants: disc lumbar replacement prosthesis dimensions from magnetic resonance images.

    Science.gov (United States)

    Lei, Dang; Holder, Roger L; Smith, Francis W; Wardlaw, Douglas; Hukins, David W L

    2006-12-01

    Statistical analysis of clinical radiologic data. To develop an objective method for finding the number of sizes for a lumbar disc replacement. Cluster analysis is a well-established technique for sorting observations into clusters so that the "similarity level" is maximal if they belong to the same cluster and minimal otherwise. Magnetic resonance scans from 69 patients, with no abnormal discs, yielded 206 sagittal and transverse images of 206 discs (levels L3-L4-L5-S1). Anteroposterior and lateral dimensions were measured from vertebral margins on transverse images; disc heights were measured from sagittal images. Hierarchical cluster analysis was performed to determine the number of clusters followed by nonhierarchical (K-means) cluster analysis. Discriminant analysis was used to determine how well the clusters could be used to classify an observation. The most successful method of clustering the data involved the following parameters: anteroposterior dimension; lateral dimension (both were the mean of results from the superior and inferior margins of a vertebral body, measured on transverse images); and maximum disc height (from a midsagittal image). These were grouped into 7 clusters so that a discriminant analysis was capable of correctly classifying 97.1% of the observations. The mean and standard deviations for the parameter values in each cluster were determined. Cluster analysis has been successfully used to find the dimensions of the minimum number of prosthesis sizes required to replace L3-L4 to L5-S1 discs; the range of sizes would enable them to be used at higher lumbar levels in some patients.

  14. Comparing large covariance matrices under weak conditions on the dependence structure and its application to gene clustering.

    Science.gov (United States)

    Chang, Jinyuan; Zhou, Wen; Zhou, Wen-Xin; Wang, Lan

    2017-03-01

    Comparing large covariance matrices has important applications in modern genomics, where scientists are often interested in understanding whether relationships (e.g., dependencies or co-regulations) among a large number of genes vary between different biological states. We propose a computationally fast procedure for testing the equality of two large covariance matrices when the dimensions of the covariance matrices are much larger than the sample sizes. A distinguishing feature of the new procedure is that it imposes no structural assumptions on the unknown covariance matrices. Hence, the test is robust with respect to various complex dependence structures that frequently arise in genomics. We prove that the proposed procedure is asymptotically valid under weak moment conditions. As an interesting application, we derive a new gene clustering algorithm which shares the same nice property of avoiding restrictive structural assumptions for high-dimensional genomics data. Using an asthma gene expression dataset, we illustrate how the new test helps compare the covariance matrices of the genes across different gene sets/pathways between the disease group and the control group, and how the gene clustering algorithm provides new insights on the way gene clustering patterns differ between the two groups. The proposed methods have been implemented in an R-package HDtest and are available on CRAN. © 2016, The International Biometric Society.

  15. Cluster Structure of 12C and 11Be

    International Nuclear Information System (INIS)

    Freer, M.; Fujita, H.; Buthelezi, Z.; Carter, J.; Fearick, R.W.; Foertsch, S.V.; Neveling, R.; Perez, S.M.; Papka, P.; Smit, F.D.; Swartz, J.A.; Usman, I.; Haigh, P.J.; Ashwood, N.I.; Bloxham, T.; Curtis, N.; McEwan, P.; Bohlen, H.G.; Dorsch, T.; Kokalova, Tz.

    2010-01-01

    The structure of the nucleus 12 C is discussed, in particular the spectrum of states above the α-decay threshold. A search for the 2 + excitation of the Hoyle-state is reported. The structural link between halo-like states and molecular states is explored in the case of 11 Be.

  16. Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics

    Science.gov (United States)

    Ünal, Aslı; Bozkaya, Uǧur

    2018-03-01

    An extensive study of structures and energetics for anionic pentamer and hexamer clusters is performed employing high level ab initio quantum chemical methods, such as the density-fitted orbital-optimized linearized coupled-cluster doubles (DF-OLCCD), coupled-cluster singles and doubles (CCSD), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] methods. In this study, sixteen anionic pentamer clusters and eighteen anionic hexamer clusters are reported. Relative, binding, and vertical detachment energies (VDE) are presented at the complete basis set limit (CBS), extrapolating energies of aug4-cc-pVTZ and aug4-cc-pVQZ custom basis sets. The largest VDE values obtained at the CCSD(T)/CBS level are 9.9 and 11.2 kcal mol-1 for pentamers and hexamers, respectively, which are in very good agreement with the experimental values of 9.5 and 11.1 kcal mol-1. Our binding energy results, at the CCSD(T)/CBS level, indicate strong bindings in anionic clusters due to hydrogen bond interactions. The average binding energy per water molecules is -5.0 and -5.3 kcal mol-1 for pentamers and hexamers, respectively. Furthermore, our results demonstrate that the DF-OLCCD method approaches to the CCSD(T) quality for anionic clusters. The inexpensive analytic gradients of DF-OLCCD compared to CCSD or CCSD(T) make it very attractive for high-accuracy studies.

  17. Electronic structure and optical properties of the thiolate-protected Au28(SMe)20 cluster.

    Science.gov (United States)

    Knoppe, Stefan; Malola, Sami; Lehtovaara, Lauri; Bürgi, Thomas; Häkkinen, Hannu

    2013-10-10

    The recently reported crystal structure of the Au28(TBBT)20 cluster (TBBT: p-tert-butylbenzenethiolate) is analyzed with (time-dependent) density functional theory (TD-DFT). Bader charge analysis reveals a novel trimeric Au3(SR)4 binding motif. The cluster can be formulated as Au14(Au2(SR)3)4(Au3(SR)4)2. The electronic structure of the Au14(6+) core and the ligand-protected cluster were analyzed, and their stability can be explained by formation of distorted eight-electron superatoms. Optical absorption and circular dichroism (CD) spectra were calculated and compared to the experiment. Assignment of handedness of the intrinsically chiral cluster is possible.

  18. Fragmentation dynamics of size selected pyrrole clusters prepared by electron impact ionization: Forming a solvated dimer ion core

    Czech Academy of Sciences Publication Activity Database

    Profant, V.; Poterya, Viktoriya; Fárník, Michal; Slavíček, P.; Buck, U.

    2007-01-01

    Roč. 111, č. 49 (2007), s. 12477-12486 ISSN 1089-5639 R&D Projects: GA AV ČR KAN400400651; GA ČR GA203/06/1290 Grant - others:GA ČR GP203/07/P449; University Grant(CZ) 8113-10/257852 Institutional research plan: CEZ:AV0Z40400503 Source of funding: V - iné verejné zdroje Keywords : pyrrole cluster s * structure * dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.918, year: 2007

  19. A-dependence of structure functions and multiquark clusters in nuclei

    International Nuclear Information System (INIS)

    Kondratyuk, L.; Shmatikov, M.

    1984-01-01

    Assuming existence of 12q-clusters (bags) in nuclei the structure functions of deep inelastic scattering of leptons on nuclei are discussed. Universal momentum distribution of quarks in a multiquark cluster is used with high-momentum component falling exponentially PHIsub(q)sup(2)(k) approximately esup(-k/ksub(0)) with k 0 approximately equal to 50-60 MeV/c. The admixture of 12q-cluster W required for the description of SLAG data increases from 10% for 4 He to 30% for Au. The A-dependence of W agrees well with the A-dependence of cumulative particle spectra

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

    Science.gov (United States)

    Li, Zhaonan; Xu, Xinyi; Shen, Junshan

    2017-11-10

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

  1. Influence of Molecular Structure on O2-Binding Properties and Blood Circulation of Hemoglobin‒Albumin Clusters.

    Directory of Open Access Journals (Sweden)

    Kana Yamada

    Full Text Available A hemoglobin wrapped covalently by three human serum albumins, a Hb-HSA3 cluster, is an artificial O2-carrier with the potential to function as a red blood cell substitute. This paper describes the synthesis and O2-binding properties of new hemoglobin‒albumin clusters (i bearing four HSA units at the periphery (Hb-HSA4, large-size variant and (ii containing an intramolecularly crosslinked Hb in the center (XLHb-HSA3, high O2-affinity variant. Dynamic light scattering measurements revealed that the Hb-HSA4 diameter is greater than that of either Hb-HSA3 or XLHb-HSA3. The XLHb-HSA3 showed moderately high O2-affinity compared to the others because of the chemical linkage between the Cys-93(β residues in Hb. Furthermore, the blood circulation behavior of 125I-labeled clusters was investigated by assay of blood retention and tissue distribution after intravenous administration into anesthetized rats. The XLHb-HSA3 was metabolized faster than Hb-HSA3 and Hb-HSA4. Results suggest that the molecular structure of the protein cluster is a factor that can influence in vivo circulation behavior.

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

    Directory of Open Access Journals (Sweden)

    Theis Fabian J

    2010-10-01

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

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

    Directory of Open Access Journals (Sweden)

    Ivan De Martino

    2016-12-01

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

  4. Structures, Vibrational And Electronic Properties Of (F2O)N (N=2-4) Clusters

    International Nuclear Information System (INIS)

    Bahat, M.

    2008-01-01

    Recently, molecular clusters are the subject of several experimental and computational studies by means of their bonding structures. We studied, first time, small difluorine monoxide clusters such as dimer (linear, cyclic, bifurcated), trimer and tetramer structures using B3LYP variant of density functional theory with cc-pVDZ basis set. On the basis of the optimized geometry, various energy properties such as binding energy, molecular orbital energies, two and three body interaction energies have been calculated. Additionally dipole moment, polarizability, anisotropic polarizability and hyper polarizability have been calculated and compared with monomer structure

  5. CdTe magic-sized clusters and the use as building blocks for assembling two-dimensional nanoplatelets

    Science.gov (United States)

    Xu, Hu; Hou, Yumei; Zhang, Hua

    2017-06-01

    A facile one-pot noninjection synthesis of CdTe magic-sized clusters (MSCs) and their use as building blocks for assembling two-dimensional (2D) quantum confined nanoplatelets (NPLs) are reported. Four distinct MSC families, with the first exciton absorption peaks at 447 nm (F447), 485 nm (F485), 535 nm (F535), and 555 nm (F555), are synthesized by the reaction between cadmium oleate and trioctylphosphine tellurium (TOP-Te) in octadecene media containing primary amine and TOP at appropriate intermediate temperatures. Especially, F447 is obtained in pure form and can self-assemble in situ into 2D NPLs in the reaction solution. The formation, growth, and transformation of CdTe MSCs are monitored mainly by UV-Vis absorption spectroscopy. The pure F447 and its assembled 2D NPLs are further characterized using transmission electron microscopy. The influence of various experimental variables, including reaction temperature, the nature, and amount of capping ligands, on the stability and growth kinetics of the obtained MSC families has been systematically investigated. Experimental results indicate that the appropriate reaction temperature and the presence of long hydrocarbon chain primary amines play a crucial role in the formation of MSCs and the subsequent assembly into 2D NPLs. Primary amines can also promote ultra-small sized CdTe regular nanocrystals to transform into MSCs, and therefore, CdTe MSCs can be obtained indirectly from regularly sized nanocrystals. [Figure not available: see fulltext.

  6. Structure evolution during the cooling and coalesced cooling processes of Cu-Co bimetallic clusters

    International Nuclear Information System (INIS)

    Li Guojian; Wang Qiang; Li Donggang; Lue Xiao; He Jicheng

    2008-01-01

    Constant-temperature molecular dynamics with general EAM was employed to study the structure evolutions during the cooling and coalesced cooling processes of Cu-Co bimetallic clusters. It shows that the desired particle morphologies and structures can be obtained by controlling the composition and distribution of hetero atoms during synthesis process

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  8. Multi-level flow-based Markov clustering for design structure matrices

    NARCIS (Netherlands)

    Wilschut, T.; Etman, P.L.F.; Rooda, J.E.; Adan, I.J.B.F.

    2016-01-01

    For decomposition and integration of systems one requires extensive knowledge on system structure. A Design Structure Matrix (DSM) can provide a simple, compact and visual representation of dependencies between system elements. By permuting the rows and columns of a DSM using a clustering algorithm,

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

    Science.gov (United States)

    Yang, Huihui; Chen, Hongshan

    2017-07-01

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

  10. The effects of charge, polymerization, and cluster size on the diffusivity of dissolved Si species in pore water

    Science.gov (United States)

    Yokoyama, Tadashi; Sakuma, Hiroshi

    2018-03-01

    Silicon (Si) is the most abundant cation in crustal rocks. The charge and degree of polymerization of dissolved Si significantly change depending on solution pH and Si concentration. We used molecular dynamics (MD) simulations to predict the self-diffusion coefficients of dissolved Si, DSi, for 15 monomeric and polymeric species at ambient temperature. The results showed that DSi decreased with increasing negative charge and increasing degree of polymerization. The relationship between DSi and charge (Z) can be expressed by DSi/10-6 = 2.0 + 9.8e0.47Z, and that between DSi and number of polymerization (NSi) by DSi/10-6 = 9.7/NSi0.56. The results also revealed that multiple Si molecules assembled into a cluster and D decreased as the cluster size increased. Experiments to evaluate the diffusivity of Si in pore water revealed that the diffusion coefficient decreased with increasing Si concentration, a result consistent with the MD simulations. Simulation results can now be used to quantitatively assess water-rock interactions and water-concrete reactions over a wide range of environmentally relevant conditions.

  11. Formation and vibrational structure of Si nano-clusters in ZnO matrix

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Serrano, J. [Universidad Autonoma del Estado de Hidalgo, Hidalgo (Mexico); Pal, U. [Universidad Autonoma de Puebla, Puebla (Mexico); Koshizaki, N.; Sasaki, T. [National Institute of Materials and Chemical Research, Ibaraki (Japan)

    2001-02-01

    We have studied the formation and vibrational structure of Si nano-clusters in ZnO matrix prepared by radio-frequency (r.f.) co-sputtering, and characterized by Transmission Electron Microscopy (TEM), X-ray Photoelectron Spectroscopy (XPS) and Infrared (IR) spectroscopy techniques. The composite films of Si/ZnO were grown o quartz substrates by co-sputtering of Si and ZnO targets. TEM images show a homogeneous distribution of clusters in the matrix with average size varied from 3.7 nm to 34 nm depending on the temperature of annealing. IR absorption measurements revealed the bands correspond to the modes of vibrations of Si{sub 3} in its triangular geometrical structure. By analysing the IR absorption and XPS spectra we found that the nano-clusters consist of a Si{sub 3} core and a SiO{sub x} cap layer. With the increase of annealing temperature, the vibrational states of Si changed from the triplet {sup 3}B1(C2{sub v}) and {sup 3}A'{sub 2}(D{sub 3h}) states to its singlet ground state {sup 1}A{sub 1}(C2{sub v}) and the oxidation state of Si in SiO{sub x} increased. The evolution of the local atomic structure of the Si nano-clusters with the variation of Si content in the film and with the variation of the temperature of annealing are discussed. [Spanish] Se estudia la formacion y estructura vibracional de nano-cumulos de Si en matriz de ZnO preparados por la tecnica de radio-frecuencia (r.f.) co-sputtering, y caracterizados por Microscopia Electronica de Transmision (TEM), Espectroscopia Fotoelectronica de rayos X (XPS) y Espectroscopia de Infrarrojo (IR). Las peliculas compositas de Si/ZnO fueron crecidas sobre sustratos de cuarzo mediante el co-sputtering de blancos de Si y ZnO. Las imagenes de TEM mostraron una distribucion homogenea de cumulos en la matriz con un tamano promedio de 3.7 nm a 34 nm dependiendo de la temperatura de tratamiento. Las mediciones de IR relevaron las bandas correspondientes a los modos de vibracion de Si{sub 3} en su estructura

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

    KAUST Repository

    Devi, Assa Aravindh Sasikala

    2014-05-01

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

  13. Influence of system temperature on the micro-structures and dynamics of dust clusters in dusty plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Song, Y. L.; Huang, F., E-mail: huangfeng@cau.edu.cn [College of Science, China Agricultural University, Beijing 100083 (China); He, Y. F.; Wu, L. [College of Information and Electrical Engineering, China Agricultural University, Beijing 100083 (China); Liu, Y. H. [School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025 (China); Chen, Z. Y. [Department of Physics, Beijing University of Chemical Technology, Beijing 100029 (China); Yu, M. Y. [Institute for Fusion Theory and Simulation, Zhejiang University, Hangzhou 310027 (China); Institute for Theoretical Physics I, Ruhr University, D-44801 Bochum (Germany)

    2015-06-15

    Influence of the system temperature on the micro-structures and dynamics of dust clusters in dusty plasmas is investigated through laboratory experiment and molecular dynamics simulation. The micro-structures, defect numbers, and pair correlation function of the dust clusters are studied for different system temperatures. The dust grains' trajectories, the mean square displacement, and the corresponding self-diffusion coefficient of the clusters are calculated for different temperatures for illustrating the phase properties of the dust clusters. The simulation results confirm that with the increase in system temperature, the micro-structures and dynamics of dust clusters are gradually changed, which qualitatively agree with experimental results.

  14. A block structure Laplacian for hyperspectral image data clustering

    CSIR Research Space (South Africa)

    Lunga, D

    2013-12-01

    Full Text Available and points to new directions that boost unsupervised pattern classification. In particular, the paper offers design insights on the generation of a well structured graph Laplacian based on an affinity function that induces context-dependence to create compact...

  15. Au70S20(PPh3)12: an intermediate sized metalloid gold cluster stabilized by the Au4S4 ring motif and Au-PPh3 groups.

    Science.gov (United States)

    Kenzler, Sebastian; Schrenk, Claudio; Frojd, Andrew R; Häkkinen, Hannu; Clayborne, Andre Z; Schnepf, Andreas

    2018-01-02

    Reducing (Ph 3 P)AuSC(SiMe 3 ) 3 with l-Selectride® gives the medium-sized metalloid gold cluster Au 70 S 20 (PPh 3 ) 12 . Computational studies show that the phosphine bound Au-atoms not only stabilize the electronic structure of Au 70 S 20 (PPh 3 ) 12 , but also behave as electron acceptors leading to auride-like gold atoms on the exterior.

  16. Predation and physical environment structure the density and population size structure of zebra mussels

    OpenAIRE

    Naddafi, Rahmat; Pettersson, Kurt; Eklöv, Peter

    2010-01-01

    The zebra mussel (Dreissena polymorpha) provides one example of successful invaders in novel environments. However, little attention has been devoted to exploring the factors regulating zebra mussel density and population size structure at the local scale. We tested effects of physicochemical factors and fish predation on the density of zebra mussels at several sites and between years in a natural lake. Water depth and roach (Rutilus rutilus) density were the most important variables affectin...

  17. Investigation of the Structures and Energy Landscapes of Thiocyanate-Water Clusters

    Directory of Open Access Journals (Sweden)

    Lewis C. Smeeton

    2017-03-01

    Full Text Available The Basin Hopping search method is used to find the global minima (GM and map the energy landscapes of thiocyanate-water clusters, (SCN−(H2On with 3–50 water molecules, with empirical potentials describing the ion-water and water-water interactions. (It should be noted that beyond n = 23, the lowest energy structures were only found in 1 out of 8 searches so they are unlikely to be the true GM but are indicative low energy structures. As for pure water clusters, the low energy isomers of thiocyanate-water clusters show a preponderance of fused water cubes and pentagonal prisms, with the weakly solvated thiocyanate ion lying on the surface, replacing two water molecules along an edge of a water polyhedron and with the sulfur atom in lower coordinated sites than nitrogen. However, by comparison with Density Functional Theory (DFT calculations, the empirical potential is found to overestimate the strength of the thiocyanate-water interaction, especially O–H⋯S, with low energy DFT structures having lower coordinate N and (especially S atoms than for the empirical potential. In the case of these finite ion-water clusters, the chaotropic (“disorder-making” thiocyanate ion weakens the water cluster structure but the water molecule arrangement is not significantly changed.

  18. Ecomorphology of a size-structured tropical freshwater fish community

    NARCIS (Netherlands)

    Piet, G.J.

    1998-01-01

    Among nine species of a tropical community ecomorphological correlates were sought throughout ontogeny. Ontogenetic changes were distinguished by establishing six pre-defined size- classes. Morphometric data associated with feeding were compared by canonical correspondence analysis to dietary data.

  19. Nanometer sized structures grown by pulsed laser deposition

    KAUST Repository

    ElZein, Basma

    2015-10-01

    Nanometer sized materials can be produced by exposing a target to a laser source to remove material from the target and deposit the removed material onto a surface of a substrate to grow a thin film in a vacuum chamber

  20. Formation of nano sized ODS clusters in mechanically alloyed NiAl-(Y,Ti,O) alloys

    International Nuclear Information System (INIS)

    Kim, Yong Deog; Bae Seong Man; Wirth, Brian D.

    2012-01-01

    The Reactor Pressure Vessel (RPV) is the key component in determining the lifetime of nuclear power plants because it is subject to the significant aging degradation by irradiation and thermal aging, and there is no practical method for replacing that component. Advanced reactors with much larger capacity than current reactor require the usage of higher strength materials inevitably. The SA508 Gr.4N Ni-Cr-Mo low alloy steel, in which Ni and Cr contents are larger than in conventional RPV steels, could be a promising RPV material offering improved strength and toughness from its tempered martensitic microstructure. For a structural integrity of RPV, the effect of neutron irradiation on the material property is one of the key issues. The RPV materials suffer from the significant degradation of transition properties by the irradiation embrittlement when its strength is increased by a hardening mechanism. Therefore, the potential for application of SA508 Gr.4N steel as the structural components for nuclear power reactors depends on its ability to maintain adequate transition properties against the operating neutron does. However, it is not easy to fine the data on the irradiation effect on the mechanical properties of SA508 Gr.4N steel. In this study, the irradiation embrittlement of SA508 Gr.4N Ni-Cr-Mo low alloy steel was evaluated by using specimens irradiated in research reactor. For comparison, the variations of mechanical properties by neutron irradiation for commercial SA508 Gr.3 Mn-Mo-Ni low alloy steel were also evaluated

  1. The evolution of ferrite grain size in structural steels

    International Nuclear Information System (INIS)

    Hodgson, P.D.

    1999-01-01

    The refinement of the ferrite grain size is the main aim of modern thermomechanical processes for hot rolled steels. The ferrite grain size is determined by the composition, the state of the austenite at the point of transformation and the cooling rate through transformation. By adding microalloying additions of Ti for grain refinement and Nb to retard recrystallisation, it is possible to reduce the ferrite grain size to less than 5μm at moderate to high cooling rates. However, it is not possible under even the most extreme traditional controlled rolling and accelerated cooling conditions to produce an equiaxed ferrite grain size of less than 3μm. More recent work, though, involving rolling with high undercooling and friction conditions that lead to high shear, suggests that it is possible to produce microstructures in a single rolling pass with an average grain size less than 1μm. This appears to involve a dynamic (ie strain induced) transformation process. The current understanding of static and dynamic transformation and the resultant grain size is reviewed and areas requiring further research are highlighted

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

    Science.gov (United States)

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

    2015-01-01

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

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

    Directory of Open Access Journals (Sweden)

    Nicoló Musmeci

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

  4. Some regularity of the grain size distribution in nuclear fuel with controllable structure

    International Nuclear Information System (INIS)

    Loktev, Igor

    2008-01-01

    It is known, the fission gas release from ceramic nuclear fuel depends from average size of grains. To increase grain size they use additives which activate sintering of pellets. However, grain size distribution influences on fission gas release also. Fuel with different structures, but with the same average size of grains has different fission gas release. Other structure elements, which influence operational behavior of fuel, are pores and inclusions. Earlier, in Kyoto, questions of distribution of grain size for fuel with 'natural' structure were discussed. Some regularity of grain size distribution of fuel with controllable structure and high average size of grains are considered in the report. Influence of inclusions and pores on an error of the automated definition of parameters of structure is shown. The criterion, which describe of behavior of fuel with specific grain size distribution, is offered

  5. The resonating group method three cluster approach to the ground state 9 Li nucleus structure

    International Nuclear Information System (INIS)

    Filippov, G.F.; Pozdnyakov, Yu.A.; Terenetsky, K.O.; Verbitsky, V.P.

    1994-01-01

    The three-cluster approach for light atomic nuclei is formulated in frame of the algebraic version of resonating group method. Overlap integral and Hamiltonian matrix elements on generating functions are obtained for 9 Li nucleus. All permissible by Pauli principle 9 Li different cluster nucleon permutations were taken into account in the calculations. The results obtained can be easily generalised on any three-cluster system up to 12 C. Matrix elements obtained in the work were used in the variational calculations of the ground state energetic and geometric 9 Li characteristics. It is shown that 9 Li ground state is not adequate to the shell model limit and has pronounced three-cluster structure. (author). 16 refs., 4 tab., 2 figs

  6. From bismuth oxide/hydroxide precursor clusters towards stable oxides: Proton transfer reactions and structural reorganization govern the stability of [Bi18O13(OH)10]-nitrate clusters

    Science.gov (United States)

    Walther, M.; Zahn, D.

    2018-01-01

    Structural relaxation and stability of a Bi18-cluster as obtained from association of [Bi6O4(OH)4](NO3)6 precursor clusters in DMSO solution is investigated from a combination of quantum chemical calculations and μs-scale molecular dynamics simulations using empirical interaction potentials. The Bi18-cluster undergoes a OH⋯OH proton transfer reaction, followed by considerable structural relaxation. While the aggregation of the Bi18-cluster is induced by the dissociation of a single nitrate ion leading to [Bi6O4(OH)4](NO3)5+ as an activated precursor species that can bind two more Bi6-clusters, we find the [Bi18O13(OH)10](NO3)18-x+x species (explored for x = 1-6) rather inert against either nitrate dissociation, collision with Bi6-precursors or combinations thereof.

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

    International Nuclear Information System (INIS)

    Queiroz, S.L.A. de.

    1977-07-01

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

  8. Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional

    OpenAIRE

    Su, Julius T.; Xu, Xin; Goddard, William A., III

    2004-01-01

    We predict structures and energies of water clusters containing up to 19 waters with X3LYP, an extended hybrid density functional designed to describe noncovalently bound systems as accurately as covalent systems. Our work establishes X3LYP as the most practical ab initio method today for calculating accurate water cluster structures and energies. We compare X3LYP/aug-cc-pVTZ energies to the most accurate theoretical values available (n = 2−6, 8), MP2 with basis set superposition error (BSSE)...

  9. Effects of climate on size structure and functioning of aquatic food webs

    NARCIS (Netherlands)

    Lacerot, G.

    2010-01-01

    In aquatic food webs, the role of body size is notoriously strong. It is also well known that temperature has an effect on body size. For instance, Bergmann’s rule states that body size increases from warm to cold climates. This thesis addresses the question how climate shapes the size structure of

  10. Cluster evolution and critical cluster sizes for the square and triangular lattice Ising models using lattice animals and Monte Carlo simulations

    NARCIS (Netherlands)

    Eising, G.; Kooi, B. J.

    2012-01-01

    Growth and decay of clusters at temperatures below T-c have been studied for a two-dimensional Ising model for both square and triangular lattices using Monte Carlo (MC) simulations and the enumeration of lattice animals. For the lattice animals, all unique cluster configurations with their internal

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-09-30

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

  12. Electronic structure and geometries of small compound metal clusters: Progress report, August 1, 1987-July 31, 1988

    International Nuclear Information System (INIS)

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

    1988-04-01

    Our research during this reporting period has focused on studying electronic structure and properties of both gas-phase clusters and clusters as models of crystals and defects. We have also concentrated on developing new theoretical techniques that can allow us to study large clusters in a computationally effective manner. Following is a summary of results

  13. Combining in situ transmission electron microscopy irradiation experiments with cluster dynamics modeling to study nanoscale defect agglomeration in structural metals

    International Nuclear Information System (INIS)

    Xu Donghua; Wirth, Brian D.; Li Meimei; Kirk, Marquis A.

    2012-01-01

    We present a combinatorial approach that integrates state-of-the-art transmission electron microscopy (TEM) in situ irradiation experiments and high-performance computing techniques to study irradiation defect dynamics in metals. Here, we have studied the evolution of visible defect clusters in nanometer-thick molybdenum foils under 1 MeV krypton ion irradiation at 80 °C through both cluster dynamics modeling and in situ TEM experiments. The experimental details are reported elsewhere; we focus here on the details of model construction and comparing the model with the experiments. The model incorporates continuous production of point defects and/or small clusters, and the accompanying interactions, which include clustering, recombination and loss to the surfaces that result from the diffusion of the mobile defects. To account for the strong surface effect in thin TEM foils, the model includes one-dimensional spatial dependence along the foil depth, and explicitly treats the surfaces as black sinks. The rich amount of data (cluster number density and size distribution at a variety of foil thickness, irradiation dose and dose rate) offered by the advanced in situ experiments has allowed close comparisons with computer modeling and permitted significant validation and optimization of the model in terms of both physical model construct (damage production mode, identities of mobile defects) and parameterization (diffusivities of mobile defects). The optimized model exhibits good qualitative and quantitative agreement with the in situ TEM experiments. The combinatorial approach is expected to bring a unique opportunity for the study of radiation damage in structural materials.

  14. Size structure, not metabolic scaling rules, determines fisheries reference points

    DEFF Research Database (Denmark)

    Andersen, Ken Haste; Beyer, Jan

    2015-01-01

    Impact assessments of fishing on a stock require parameterization of vital rates: growth, mortality and recruitment. For 'data-poor' stocks, vital rates may be estimated from empirical size-based relationships or from life-history invariants. However, a theoretical framework to synthesize...... these empirical relations is lacking. Here, we combine life-history invariants, metabolic scaling and size-spectrum theory to develop a general size- and trait-based theory for demography and recruitment of exploited fish stocks. Important concepts are physiological or metabolic scaled mortalities and flux...... is that larger species have a higher egg production per recruit than small species. This means that density dependence is stronger for large than for small species and has the consequence that fisheries reference points that incorporate recruitment do not obey metabolic scaling rules. This result implies...

  15. Size distribution and structure of Barchan dune fields

    Directory of Open Access Journals (Sweden)

    O. Durán

    2011-07-01

    Full Text Available Barchans are isolated mobile dunes often organized in large dune fields. Dune fields seem to present a characteristic dune size and spacing, which suggests a cooperative behavior based on dune interaction. In Duran et al. (2009, we propose that the redistribution of sand by collisions between dunes is a key element for the stability and size selection of barchan dune fields. This approach was based on a mean-field model ignoring the spatial distribution of dune fields. Here, we present a simplified dune field model that includes the spatial evolution of individual dunes as well as their interaction through sand exchange and binary collisions. As a result, the dune field evolves towards a steady state that depends on the boundary conditions. Comparing our results with measurements of Moroccan dune fields, we find that the simulated fields have the same dune size distribution as in real fields but fail to reproduce their homogeneity along the wind direction.

  16. Structure and Sequence Analyses of Clustered Protocadherins Reveal Antiparallel Interactions that Mediate Homophilic Specificity.

    Science.gov (United States)

    Nicoludis, John M; Lau, Sze-Yi; Schärfe, Charlotta P I; Marks, Debora S; Weihofen, Wilhelm A; Gaudet, Rachelle

    2015-11-03

    Clustered protocadherin (Pcdh) proteins mediate dendritic self-avoidance in neurons via specific homophilic interactions in their extracellular cadherin (EC) domains. We determined crystal structures of EC1-EC3, containing the homophilic specificity-determining region, of two mouse clustered Pcdh isoforms (PcdhγA1 and PcdhγC3) to investigate the nature of the homophilic interaction. Within the crystal lattices, we observe antiparallel interfaces consistent with a role in trans cell-cell contact. Antiparallel dimerization is supported by evolutionary correlations. Two interfaces, located primarily on EC2-EC3, involve distinctive clustered Pcdh structure and sequence motifs, lack predicted glycosylation sites, and contain residues highly conserved in orthologs but not paralogs, pointing toward their biological significance as homophilic interaction interfaces. These two interfaces are similar yet distinct, reflecting a possible difference in interaction architecture between clustered Pcdh subfamilies. These structures initiate a molecular understanding of clustered Pcdh assemblies that are required to produce functional neuronal networks. Copyright © 2015 Elsevier Ltd. All rights reserved.

  17. Mixing and matching siderophore clusters: structure and biosynthesis of serratiochelins from Serratia sp. V4.

    Science.gov (United States)

    Seyedsayamdost, Mohammad R; Cleto, Sara; Carr, Gavin; Vlamakis, Hera; João Vieira, Maria; Kolter, Roberto; Clardy, Jon

    2012-08-22

    Interrogation of the evolutionary history underlying the remarkable structures and biological activities of natural products has been complicated by not knowing the functions they have evolved to fulfill. Siderophores-soluble, low molecular weight compounds-have an easily understood and measured function: acquiring iron from the environment. Bacteria engage in a fierce competition to acquire iron, which rewards the production of siderophores that bind iron tightly and cannot be used or pirated by competitors. The structures and biosyntheses of "odd" siderophores can reveal the evolutionary strategy that led to their creation. We report a new Serratia strain that produces serratiochelin and an analog of serratiochelin. A genetic approach located the serratiochelin gene cluster, and targeted mutations in several genes implicated in serratiochelin biosynthesis were generated. Bioinformatic analyses and mutagenesis results demonstrate that genes from two well-known siderophore clusters, the Escherichia coli enterobactin cluster and the Vibrio cholera vibriobactin cluster, were shuffled to produce a new siderophore biosynthetic pathway. These results highlight how modular siderophore gene clusters can be mixed and matched during evolution to generate structural diversity in siderophores.

  18. Conformationally averaged vertical detachment energy of finite size NO3(-)·nH2O clusters: a route connecting few to many.

    Science.gov (United States)

    Pathak, Arup Kumar; Samanta, Alok Kumar; Maity, Dilip Kumar

    2011-04-07

    We report conformationally averaged VDEs (VDE(w)(n)) for different sizes of NO(3)(-)·nH(2)O clusters calculated by using uncorrelated HF, correlated hybrid density functional (B3LYP, BHHLYP) and correlated ab intio (MP2 and CCSD(T)) theory. It is observed that the VDE(w)(n) at the B3LYP/6-311++G(d,p), B3LYP/Aug-cc-Pvtz and CCSD(T)/6-311++G(d,p) levels is very close to the experimentally measured VDE. It is shown that the use of calculated results of the conformationally averaged VDE for small-sized solvated negatively-charged clusters and a microscopic theory-based general expression for the same provides a route to obtain the VDE for a wide range of cluster sizes, including bulk.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-01-15

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

  20. Automated Clustering Analysis of Immunoglobulin Sequences in Chronic Lymphocytic Leukemia Based on 3D Structural Descriptors

    DEFF Research Database (Denmark)

    Marcatili, Paolo; Mochament, Konstantinos; Agathangelidis, Andreas

    2016-01-01

    study, we used the structure prediction tools PIGS and I-TASSER for creating the 3D models and the TM-align algorithm to superpose them. The innovation of the current methodology resides in the usage of methods adapted from 3D content-based search methodologies to determine the local structural...... determine it are extremely laborious and demanding. Hence, the ability to gain insight into the structure of Igs at large relies on the availability of tools and algorithms for producing accurate Ig structural models based on their primary sequence alone. These models can then be used to determine...... to achieve an optimal solution to this task yet their results were hindered mainly due to the lack of efficient clustering methods based on the similarity of 3D structure descriptors. Here, we present a novel workflow for robust Ig 3D modeling and automated clustering. We validated our protocol in chronic...

  1. One-pot solvothermal synthesis of highly water-dispersible size-tunable functionalized magnetite nanocrystal clusters for lipase immobilization.

    Science.gov (United States)

    Zhu, Hao; Hou, Chen; Li, Yijing; Zhao, Guanghui; Liu, Xiao; Hou, Ke; Li, Yanfeng

    2013-07-01

    A facile one-pot synthesis of highly water-dispersible size-tunable magnetite (Fe3O4) nanocrystal clusters (MNCs) end-functionalized with amino or carboxyl groups by a modified solvothermal reduction reaction has been developed. Dopamine and 3,4-dihydroxyhydroxycinnamic acid were used for the first time as both a surfactant and interparticle linker in a polylol process for economical and environment-friendly purposes. Morphology, chemical composition, and magnetic properties of the prepared particles were investigated by several methods, including FESEM, TEM, XRD, XPS, Raman, FTIR, TGA, zeta potential, and VSM. The sizes of the particles could be easily tuned over a wide range from 175 to 500 nm by varying the surfactant concentration. Moreover, ethylene glycol/diethylene glycol (EG/DEG) solvent mixtures with different ratios could be used as reductants to obtain the particles with smaller sizes. The XRD data demonstrated that the surfactants restrained the crystal growth of the grains. The nanoparticles showed superior magnetic properties and high colloidal stability in water. The cytotoxicity results indicated the feasibility of using the synthesized nanocrystals in biology-related fields. To estimate the applicability of the obtained MNCs in biotechnology, Candida rugosa lipase was selected for the enzyme immobilization process. The immobilized lipase exhibited excellent thermal stability and reusability in comparison with the free enzyme. This novel strategy would simplify the reaction protocol and improve the efficiency of materials functionalization, thus offering new potential applications in biotechnology and organocatalysis. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Layout Optimization of Structures with Finite-size Features using Multiresolution Analysis

    DEFF Research Database (Denmark)

    Chellappa, S.; Diaz, A. R.; Bendsøe, Martin P.

    2004-01-01

    A scheme for layout optimization in structures with multiple finite-sized heterogeneities is presented. Multiresolution analysis is used to compute reduced operators (stiffness matrices) representing the elastic behavior of material distributions with heterogeneities of sizes that are comparable...

  3. Present structure of the Finnish environmental cluster and improvement of its functioning particularly from the business perspective; SYKLI - Suomen ympaeristoeklusterin nykyrakenne ja sen toimivuuden parantaminen erityisesti liiketoimintaosan naekoekulmasta

    Energy Technology Data Exchange (ETDEWEB)

    Silvennoinen, A.; Apilo, S.; Vaara, M.

    2002-07-01

    There is an emerging environmental cluster in Finland, but its definition has proved problematic and given rise to lively discussion. It is characteristic of this environmental cluster that it overlaps with other cluster structures. The objective of the SYKLI project was to map out the existing environmental clusters and networks. This identification process was carried out in terns of both the overall activity of the Finnish environmental cluster and the regional parts. In practice, the study was conducted on regional level as business-based corporate interviews. The term cluster here refers, in application of M. Porter, to an operationally well-organised branch, which has been formed inside a nation and which succeeds in international competition. The study was based on a review Finland's Natural Resources and the Environment published by Statistics Finland. According to this review, the total turnover of the core regions in the environmental sector in 1998 was estimated at c. FIM 20.7 billion and the employment effect at 24 000 person/years. It was discovered about the environmental business in Finland that it is an entity related to neighbouring regions and assisted areas, which is divided into several branches. The products of enterprises are usually based on know-how and technology. The enterprise size is rather small on average and the enterprises are young. On the regional scale, environmental business is dispersed, although the public actors have mainly concentrated in Helsinki. The low standard of marketing know-how is felt to be a national deficiency, and there is a distinct need for knowledge and know-how regarding internationalisation at all levels. Weak cluster structures and operational networks developing especially with sub-contractors can be discerned in the activities of enterprises. Networking takes place between the environmental sector and the neighbouring regions and assisted areas, and not so much inside the environmental sector itself

  4. Mental State Talk Structure in Children’s Narratives: A Cluster Analysis

    Directory of Open Access Journals (Sweden)

    Giuliana Pinto

    2017-01-01

    Full Text Available This study analysed children’s Theory of Mind (ToM as assessed by mental state talk in oral narratives. We hypothesized that the children’s mental state talk in narratives has an underlying structure, with specific terms organized in clusters. Ninety-eight children attending the last year of kindergarten were asked to tell a story twice, at the beginning and at the end of the school year. Mental state talk was analysed by identifying terms and expressions referring to perceptual, physiological, emotional, willingness, cognitive, moral, and sociorelational states. The cluster analysis showed that children’s mental state talk is organized in two main clusters: perceptual states and affective states. Results from the study confirm the feasibility of narratives as an outlet to inquire mental state talk and offer a more fine-grained analysis of mental state talk structure.

  5. New conception of the spatial structure of the galactic clusters: Pleiades, Praesepe and Coma Berenices

    International Nuclear Information System (INIS)

    Pejkov, Z.I.

    1990-01-01

    The spatial structure of the galactic cluster Pleiads, Praesepe and Coma Berenices in the dependence on different star magnitude intervals and on different limiting star magnitudes is investigated on the basis of the star density distribution functions which were published by Kholopov and Artyukhina. It is shown that the spatial structure of these clusters, similarly to the globular ones, systematically changes with the star magnitude of the included stars, starting from the brightest stars of the upper part of the main sequance and descending along the 'V, B-V' diagram for the clusters. This change consists in an increase of the spatial zones radii, following the same law, whith the transition to the fainter stars

  6. Influence of Structure and Charge State on the Mechanism of CO Oxidation on Gold Clusters

    Science.gov (United States)

    Johnson, Grant; Burgel, Christian; Reilly, Nelly; Mitric, Roland; Kimble, Michele; Tyo, Eric; Castleman, A. W.; Bonacic-Koutecky, Vlasta

    2008-05-01

    Gas-phase reactivity experiments and high level theoretical calculations have been employed to study the interaction of both positively and negatively charged gold oxide clusters with carbon monoxide (CO). We demonstrate that for negatively charged clusters CO is oxidized to CO2 by an Eley-Ridel-like (ER-) mechanism involving the attack of CO on oxygen rather than gold. In contrast, for positively charged clusters, the oxidation reaction may also occur by a Langmuir-Hinshelwood-like (LH-) mechanism involving the initial binding of CO to a gold atom followed by subsequent migration to an oxygen site. The LH mechanism is made possible through the large energy gain associated with the adsorption of two CO molecules onto cationic gold clusters. Structure-reactivity relationships are also established which demonstrate that terminally bound oxygen atoms are the most active sites for CO oxidation. Bridge bonded oxygen atoms and molecularly bound O2 units are shown to be inert. We also establish an inverse relationship between the binding energy of CO to gold clusters and the energy of the clusters lowest unoccupied molecular orbital (LUMO).

  7. Study of structure formation scenarios with X-ray and SZ observed galaxy clusters

    International Nuclear Information System (INIS)

    Democles, Jessica

    2010-01-01

    Galaxy clusters are the largest structures formed by gravitational collapse. They are cited as cosmological probes for their dependence on the matter density parameter Ω_M, the normalization of the power spectrum of density fluctuations σ_8 and the Dark Energy parameters Ω_D_E and w_D_E. This thesis takes advantage of the multi-wavelength observation of galaxy clusters in order to optimize their cosmological exploitation. In particular, it deals with two aspects: the statistical characterization of cluster catalogues and the existence of scaling relations between their mass and their observables. It presents an observation model for SZ detected cluster catalogues, as it is the case for the Planck and SPT experiments. This model characterizes of the catalogues in terms of completeness, photometry and contamination. Its direct application to the theoretical distribution of clusters enables us to compute the observed cluster abundance. A Fisher analysis estimates the potential of cosmological parameter constraints associated with this abundance. We notice that one of the main limitations of constraints comes from the uncertainty of the scaling relation. Dissipative physics of the baryons are the main feature of the complexification of the scaling relations. The data analysis of two fossil groups observed with XMM-Newton shed light on the influence of dissipative physics on both the scaling relations and the matter distribution of gas and dark matter at group scale. (author) [fr

  8. The model of the long-range effect in solids: Evolution of structure, clusters of internal boundaries, and their statistical descriptors

    Science.gov (United States)

    Herega, Alexander; Sukhanov, Volodymyr; Vyrovoy, Valery

    2017-12-01

    It is known that the multifocal mechanism of genesis of structure of heterogeneous materials provokes intensive formation of internal boundaries. In the present papers, the dependence of the structure and properties of material on the characteristic size and shape, the number and size distribution, and the character of interaction of individual internal boundaries and their clusters is studied. The limitation on the applicability of the material damage coefficient is established; the effective information descriptor of internal boundaries is proposed. An idea of the effect of long-range interaction in irradiated solids on the realization of the second-order phase transition is introduced; a phenomenological percolation model of the effect is proposed.

  9. Electronic structure and size of TiO sub 2 nanoparticles of controlled size prepared by aerosol methods

    CERN Document Server

    Soriano, L; Sanchez-Agudo, M; Sanz, J M; Ahonen, P P; Kauppinen, E I; Palomares, F J; Bressler, P R

    2002-01-01

    A complete characterization of nanostructures has to deal both with electronic structure and dimensions. Here we present the characterization of TiO sub 2 nanoparticles of controlled size prepared by aerosol methods. The electronic structure of these nanoparticles was probed by x-ray absorption spectroscopy (XAS), the particle size by atomic force microscopy (AFM). XAS spectra show that the particles crystallize in the anatase phase upon heating at 500 sup o C, whereas further annealing at 700 sup o C give crystallites of 70 % anatase and 30 % rutile phases. Raising the temperature to 900 sup o C results in a complete transformation of the particles to rutile. AFM images reveal that the mean size of the anatase particles formed upon heating at 500 sup o C is 30 nm, whereas for the rutile particles formed upon annealing at 900 sup o C 90 nm were found. The results obtained by these techniques agree with XRD data. (author)

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

    Czech Academy of Sciences Publication Activity Database

    Górecki, J.; Hofert, M.; Holeňa, Martin

    2017-01-01

    Roč. 5, č. 1 (2017), s. 75-87 ISSN 2300-2298 R&D Projects: GA ČR GA17-01251S Institutional support: RVO:67985807 Keywords : structure determination * agglomerative clustering * Kendall’s tau * Archimedean copula Subject RIV: IN - Informatics, Computer Science OBOR OECD: Statistics and probability

  11. Automated procedures for sizing aerospace vehicle structures /SAVES/

    Science.gov (United States)

    Giles, G. L.; Blackburn, C. L.; Dixon, S. C.

    1972-01-01

    Results from a continuing effort to develop automated methods for structural design are described. A system of computer programs presently under development called SAVES is intended to automate the preliminary structural design of a complete aerospace vehicle. Each step in the automated design process of the SAVES system of programs is discussed, with emphasis placed on use of automated routines for generation of finite-element models. The versatility of these routines is demonstrated by structural models generated for a space shuttle orbiter, an advanced technology transport,n hydrogen fueled Mach 3 transport. Illustrative numerical results are presented for the Mach 3 transport wing.

  12. Numerical analyses of flashing jet structure and droplet size characteristics

    International Nuclear Information System (INIS)

    Duan Riqiang; Jiang Shengyao; Koshizuka, Seiichi; Oka, Yoshiaki; Yamaguchi, Akira; Takata, Takashi

    2006-01-01

    In this paper, flashing jets are numerically simulated using the MPS method. The boiling mode for flashing is identified as surface boiling mode, based on the postulation of jets from a short nozzle under high depressurization. The Homogeneous Non-equilibrium Relaxation Model (HRM) is used for calculating the evaporation rate of flashing. The numerical simulation results show that flashing jets comprise an inner intact core which is surrounded by two-phase droplet flow. The effect of degree of superheat on the jet topological geometry is investigated. With increasing degree of superheat, the topological shape of flashing jets evolves from cylindrical core for low degree of superheat to cone-shaped core for high degree of superheat, and meanwhile the extinction length comes to decrease and tends asymptotically constant as the injection temperature approaches the saturation temperature corresponding to the injection pressure. The analyses of the droplet size distribution engendered from primary breakup of flashing jets show that: two peaks exist for droplet size distribution at lower degree of superheat; however, merely one peak for higher degree of superheat. From droplet size distribution, it is revealed that the primary breakup mechanism of flashing jets can be attributed to dominant mechanical breakup mode plus enhancement via surface evaporation. (author)

  13. Coagulation-agglomeration of fractal-like particles: structure and self-preserving size distribution.

    Science.gov (United States)

    Goudeli, Eirini; Eggersdorfer, Maximilian L; Pratsinis, Sotiris E

    2015-02-03

    Agglomeration occurs in environmental and industrial processes, especially at low temperatures where particle sintering or coalescence is rather slow. Here, the growth and structure of particles undergoing agglomeration (coagulation in the absence of coalescence, condensation, or surface growth) are investigated from the free molecular to the continuum regime by discrete element modeling (DEM). Particles coagulating in the free molecular regime follow ballistic trajectories described by an event-driven method, whereas in the near-continuum (gas-slip) and continuum regimes, Langevin dynamics describe their diffusive motion. Agglomerates containing about 10-30 primary particles, on the average, attain their asymptotic fractal dimension, D(f), of 1.91 or 1.78 by ballistic or diffusion-limited cluster-cluster agglomeration, corresponding to coagulation in the free molecular or continuum regimes, respectively. A correlation is proposed for the asymptotic evolution of agglomerate D(f) as a function of the average number of constituent primary particles, n̅(p). Agglomerates exhibit considerably broader self-preserving size distribution (SPSD) by coagulation than spherical particles: the number-based geometric standard deviations of the SPSD agglomerate radius of gyration in the free molecular and continuum regimes are 2.27 and 1.95, respectively, compared to ∼1.45 for spheres. In the transition regime, agglomerates exhibit a quasi-SPSD whose geometric standard deviation passes through a minimum at Knudsen number Kn ≈ 0.2. In contrast, the asymptotic D(f) shifts linearly from 1.91 in the free molecular regime to 1.78 in the continuum regime. Population balance models using the radius of gyration as collision radius underestimate (up to about 80%) the small tail of the SPSD and slightly overpredict the overall agglomerate coagulation rate, as they do not account for cluster interpenetration during coagulation. In the continuum regime, when a recently developed

  14. The structural analysis of small and medium size furniture ...

    African Journals Online (AJOL)

    STORAGESEVER

    2008-12-17

    Dec 17, 2008 ... furniture enterprises in Turkey based on production, capacity use and .... has important structural, organizational and technological deficiencies, but it has .... the equipment they need change in compliance with the order they ...

  15. Experimental analysis of clustering structures in magnetic and MR fluids using ultrasound

    International Nuclear Information System (INIS)

    Bramantya, M A; Takuma, H; Faiz, M; Sawada, T; Motozawa, M

    2009-01-01

    The formation of clustering structures in magnetic and MR fluids has an influence on ultrasonic propagation. We propose a qualitative analysis of these structures by measuring properties of ultrasonic propagation. Since magnetic and MR fluids are opaque, the non-contact inspection using this ultrasonic technique can be very useful for analyzing the inner structures of magnetic and MR fluids. We measured ultrasonic propagation velocity in a hydrocarbon-based magnetic fluid and MR fluid precisely. Based on these results, the clustering structures of these fluids were analyzed experimentally in terms of elapsed time dependence, effect of external magnetic field strength and angle, and hysteresis phenomena. A comparison of ultrasonic velocity propagation between magnetic and MR fluid was discussed.

  16. Influence of stacking fault energies on the size distribution and character of defect clusters formed by collision cascades in face-centered cubic metals

    Directory of Open Access Journals (Sweden)

    Y. Yang

    2016-12-01

    Full Text Available Molecular dynamics simulations are performed to evaluate the influence of the stacking fault energy (SFE as a single variable parameter on defect formation by collision cascades in face-centered cubic metals. The simulations are performed for energies of a primary knock-on atom (EPKA up to 50keV at 100K by using six sets of the recently developed embedded atom method–type potentials. Neither the number of residual defects nor their clustering behavior is found to be affected by the SFE, except for the mean size of the vacancy clusters at EPKA=50keV. The mean size increases as the SFE decreases because of the enhanced formation of large vacancy clusters, which prefer to have stacking faults inside them. On the other hand, the ratio of glissile self-interstitial atom (SIA clusters decreases as the SFE increases. At higher SFEs, both the number of Frank loops and number of perfect loops tend to decrease; instead, three-dimensional irregular clusters with higher densities appear, most of which are sessile. The effect of SFE on the number of Frank loops becomes apparent only at a high EPKA of 50keV, where comparably large SIA clusters can be formed with a higher density.

  17. Harvesting Renewable Resources of Population with Size Structure and Diffusion

    Directory of Open Access Journals (Sweden)

    Qiang-Jun Xie

    2014-01-01

    Full Text Available The aim of this work is to explore the optimal exploitation way for a biological resources model incorporating individual’s size difference and spatial effects. The existence of a unique nonnegative solution to the state system is shown by means of Banach’s fixed point theorem, and the continuous dependence of the population density with the harvesting effort is given. The optimal harvesting strategy is established via normal cone and adjoint system technique. Some conditions are found to assure that there is only one optimal policy.

  18. The structure of small clusters ejected by ion bombardment of solids

    International Nuclear Information System (INIS)

    Ali, M.; Smith, R.

    1993-01-01

    The structure of small clusters predicted by the many-body potentials used in Molecular Dynamics (MD) simulations of semiconductor processes is investigated. The potential minima are determined by using global optimisation algorithms which also find the local minima. It is shown that there are many such local minima for the Tersoff type potentials. If an MD simulation requires an accurate description of the small cluster geometries and energetics, then the potential can describe them provided they are included in the fitting process. (Author)

  19. Structure and reactivity of molybdenum oxide cluster ions in the gas phase

    International Nuclear Information System (INIS)

    Goncharov, V.B.; Fialko, E.F.

    2002-01-01

    A set of cluster ions of molybdenum oxides Mo x O y + (x = 1-5, y = 1-15) was prepared using a combination of the ionic cyclotron resonance method and Knudsen effusion source. Dependence of concentration of different molybdenum oxide ions on the time of retention and their interaction with carbon monoxide was studied. It is shown that Mo x O y + ions with x>3 contain cyclic fragment Mo 3 O 9 in their structure. Oxygen binding energies within ionic clusters Mo x O y + were estimated [ru

  20. The Formation of Competitive Advantages for Corporate Structures Based on the Cluster Integration

    Directory of Open Access Journals (Sweden)

    Ekaterina Vasilyevna Pustynnikova

    2017-06-01

    Full Text Available The article studies the cluster forms of integration as well as the development of corporate and cluster connections. At present, economic knowledge is rather focused on the development of integrated regional systems recognized as one of the most effective forms of integration. In turn, the processes, based on the interdependence and cooperation of economic entities located on the same territory, determine the possibility of stable economic relations, synergetic effect and growth of the competitive advantages of these territories. Such development tendencies reflect corporate interests and define trends for the integration of corporations in the context of regional and industrial limitations. Thus, one of the main aspects of integration is focused on the establishment of sustainable cost-beneficial relationships between corporate entities. The dialectical unity of the coordination and cooperation of corporate structures in economic clusters expands the traditional boundaries of economic benefits. Considering the government of corporate structure on the basis of internal approach, we can see that the benefits from the fragmented leadership may be neutralized due to unevenness of expenses. The corporate-cluster approach of corporate structure government allows not only to coordinate actions at the micro-level but also to generate more sustainable economic relations at the industrial, market and regional levels. It is reflected in the synergistic effect. The coordination of economic processes and geographic concentration contribute to system flexibility and adaptability in the market conditions as well as stimulate economic processes. Therefore, all cluster participants benefit from mutually beneficial cooperation. This, in turn, contributes to the decrease of total expenses and hastens the responses of entities on different market changes. The authors’ hypothesis assumes the coordination of interests in the economic cluster that allows to create