A Multivariate Analysis of Galaxy Cluster Properties

NASA Astrophysics Data System (ADS)

Ogle, P. M.; Djorgovski, S.

1993-05-01

We have assembled from the literature a data base on on 394 clusters of galaxies, with up to 16 parameters per cluster. They include optical and x-ray luminosities, x-ray temperatures, galaxy velocity dispersions, central galaxy and particle densities, optical and x-ray core radii and ellipticities, etc. In addition, derived quantities, such as the mass-to-light ratios and x-ray gas masses are included. Doubtful measurements have been identified, and deleted from the data base. Our goal is to explore the correlations between these parameters, and interpret them in the framework of our understanding of evolution of clusters and large-scale structure, such as the Gott-Rees scaling hierarchy. Among the simple, monovariate correlations we found, the most significant include those between the optical and x-ray luminosities, x-ray temperatures, cluster velocity dispersions, and central galaxy densities, in various mutual combinations. While some of these correlations have been discussed previously in the literature, generally smaller samples of objects have been used. We will also present the results of a multivariate statistical analysis of the data, including a principal component analysis (PCA). Such an approach has not been used previously for studies of cluster properties, even though it is much more powerful and complete than the simple monovariate techniques which are commonly employed. The observed correlations may lead to powerful constraints for theoretical models of formation and evolution of galaxy clusters. P.M.O. was supported by a Caltech graduate fellowship. S.D. acknowledges a partial support from the NASA contract NAS5-31348 and the NSF PYI award AST-9157412.

Global minimum-energy structure and spectroscopic properties of I2(*-) x n H2O clusters: a Monte Carlo simulated annealing study.

PubMed

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)(*-).

Cluster-lensing: A Python Package for Galaxy Clusters and Miscentering

NASA Astrophysics Data System (ADS)

Ford, Jes; VanderPlas, Jake

2016-12-01

We describe a new open source package for calculating properties of galaxy clusters, including Navarro, Frenk, and White halo profiles with and without the effects of cluster miscentering. This pure-Python package, cluster-lensing, provides well-documented and easy-to-use classes and functions for calculating cluster scaling relations, including mass-richness and mass-concentration relations from the literature, as well as the surface mass density {{Σ }}(R) and differential surface mass density {{Δ }}{{Σ }}(R) profiles, probed by weak lensing magnification and shear. Galaxy cluster miscentering is especially a concern for stacked weak lensing shear studies of galaxy clusters, where offsets between the assumed and the true underlying matter distribution can lead to a significant bias in the mass estimates if not accounted for. This software has been developed and released in a public GitHub repository, and is licensed under the permissive MIT license. The cluster-lensing package is archived on Zenodo. Full documentation, source code, and installation instructions are available at http://jesford.github.io/cluster-lensing/.

The HectoMAP Cluster Survey. I. redMaPPer Clusters

NASA Astrophysics Data System (ADS)

Sohn, Jubee; Geller, Margaret J.; Rines, Kenneth J.; Hwang, Ho Seong; Utsumi, Yousuke; Diaferio, Antonaldo

2018-04-01

We use the dense HectoMAP redshift survey to explore the properties of 104 redMaPPer cluster candidates. The redMaPPer systems in HectoMAP cover the full range of richness and redshift (0.08 < z < 0.60). Fifteen of the systems included in the Subaru/Hyper Suprime-Cam public data release are bona fide clusters. The median number of spectroscopic members per cluster is ∼20. We include redshifts of 3547 member candidates listed in the redMaPPer catalog whether they are cluster members or not. We evaluate the redMaPPer membership probability spectroscopically. The purity (number of real systems) in redMaPPer exceeds 90% even at the lowest richness. Three massive galaxy clusters (M ∼ 2 × 1013 M ⊙) associated with X-ray emission in the HectoMAP region are not included in the public redMaPPer catalog with λ rich > 20, because they lie outside the cuts for this catalog.

The HectoMAP Cluster Survey. I. redMaPPer Clusters

DOE PAGES

Sohn, Jubee; Geller, Margaret J.; Rines, Kenneth J.; ...

2018-04-05

We use the dense HectoMAP redshift survey to explore the properties of 104 redMaPPer cluster candidates. The redMaPPer systems in HectoMAP cover the full range of richness and redshift (0.08 < z < 0.60). Fifteen of the systems included in the Subaru/Hyper Suprime-Cam public data release are bona fide clusters. The median number of spectroscopic members per cluster is ~20. We include redshifts of 3547 member candidates listed in the redMaPPer catalog whether they are cluster members or not. Here, we evaluate the redMaPPer membership probability spectroscopically. The purity (number of real systems) in redMaPPer exceeds 90% even at themore » lowest richness. Three massive galaxy clusters (M ~ 2 × 10 13 M ⊙) associated with X-ray emission in the HectoMAP region are not included in the public redMaPPer catalog with λ rich > 20, because they lie outside the cuts for this catalog.« less

The HectoMAP Cluster Survey. I. redMaPPer Clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sohn, Jubee; Geller, Margaret J.; Rines, Kenneth J.

We use the dense HectoMAP redshift survey to explore the properties of 104 redMaPPer cluster candidates. The redMaPPer systems in HectoMAP cover the full range of richness and redshift (0.08 < z < 0.60). Fifteen of the systems included in the Subaru/Hyper Suprime-Cam public data release are bona fide clusters. The median number of spectroscopic members per cluster is ~20. We include redshifts of 3547 member candidates listed in the redMaPPer catalog whether they are cluster members or not. Here, we evaluate the redMaPPer membership probability spectroscopically. The purity (number of real systems) in redMaPPer exceeds 90% even at themore » lowest richness. Three massive galaxy clusters (M ~ 2 × 10 13 M ⊙) associated with X-ray emission in the HectoMAP region are not included in the public redMaPPer catalog with λ rich > 20, because they lie outside the cuts for this catalog.« less

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

DOE PAGES

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

2017-12-01

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 subhalomore » 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. Lastly, 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.« less

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

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

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 subhalomore » 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. Lastly, 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.« less

Ab Initio Study of KCl and AgCl Clusters.

NASA Astrophysics Data System (ADS)

McKeough, James; Hira, Ajit; Cathey, Tommy; Valdez, Alexandra

This paper presents a theoretical study of molecular clusters that examines the chemical and physical properties of small KnCln and AgnCln clusters (n = 2 - 24). Due to combinations of attractive and repulsive long-range forces, such clusters exhibit structural and dynamical behavior different from that of homogeneous clusters. The potentially important role of these molecular species in biochemical and medicinal processes is widely known. This work applies the hybrid ab initio methods to derive the different alkali-halide (MnHn) geometries. Of particular interest is the competition between hexagonal ring geometries and rock salt structures. Electronic energies, rotational constants, dipole moments, and vibrational frequencies for these geometries are calculated. Magic numbers for cluster stability are identified and are related to the property of cluster compactness. Mapping of the singlet, triplet, and quintet, potential energy surfaces is performed. Calculations were performed to examine the interactions of these clusters with some atoms and molecules of biological interest, including O, O2, and Fe. Potential design of new medicinal drugs is explored. We will also investigate model and material dependence of the results. AMP program of the National Science Foundation.

Cohesiveness and hydrodynamic properties of young drinking water biofilms.

PubMed

Abe, Yumiko; Skali-Lami, Salaheddine; Block, Jean-Claude; Francius, Grégory

2012-03-15

Drinking water biofilms are complex microbial systems mainly composed of clusters of different size and age. Atomic force microscopy (AFM) measurements were performed on 4, 8 and 12 weeks old biofilms in order to quantify the mechanical detachment shear stress of the clusters, to estimate the biofilm entanglement rate ξ. This AFM approach showed that the removal of the clusters occurred generally for mechanical shear stress of about 100 kPa only for clusters volumes greater than 200 μm3. This value appears 1000 times higher than hydrodynamic shear stress technically available meaning that the cleaning of pipe surfaces by water flushing remains always incomplete. To predict hydrodynamic detachment of biofilm clusters, a theoretical model has been developed regarding the averaging of elastic and viscous stresses in the cluster and by including the entanglement rate ξ. The results highlighted a slight increase of the detachment shear stress with age and also the dependence between the posting of clusters and their volume. Indeed, the experimental values of ξ allow predicting biofilm hydrodynamic detachment with same order of magnitude than was what reported in the literature. The apparent discrepancy between the mechanical and the hydrodynamic detachment is mainly due to the fact that AFM mechanical experiments are related to the clusters local properties whereas hydrodynamic measurements reflected the global properties of the whole biofilm. Copyright © 2011 Elsevier Ltd. All rights reserved.

Quantum chemical study of small AlnBm clusters: Structure and physical properties

NASA Astrophysics Data System (ADS)

Loukhovitski, Boris I.; Sharipov, Alexander S.; Starik, Alexander M.

2017-08-01

The structure and physical properties, including rotational constants, characteristic vibrational temperatures, collision diameter, dipole moment, static polarizability, the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), and formation enthalpy of the different isomeric forms of AlnBm clusters with n + m ⩽ 7 are studied using density functional theory. The search of the structure of isomers has been carried employing multistep hierarchical algorithm. Temperature dependencies of thermodynamic functions, such as enthalpy, entropy, and specific heat capacity, have been determined both for the individual isomers and for the ensembles with equilibrium and frozen compositions for the each class of clusters taking into account the anharmonicity of cluster vibrations and the contribution of their excited electronic states. The prospects of the application of small AlnBm clusters as the components of energetic materials are also considered.

Detection of a Double Relic in the Torpedo Cluster: SPT-CL J0245-5302

NASA Astrophysics Data System (ADS)

Zheng, Q.; Johnston-Hollitt, M.; Duchesne, S. W.; Li, W. T.

2018-06-01

The Torpedo cluster, SPT-CL J0245-5302 (S0295) is a massive, merging cluster at a redshift of z = 0.300, which exhibits a strikingly similar morphology to the Bullet cluster 1E 0657-55.8 (z = 0.296), including a classic bow shock in the cluster's intra-cluster medium revealed by Chandra X-ray observations. We present Australia Telescope Compact Array data centred at 2.1 GHz and Murchison Widefield Array data at frequencies between 72 MHz and 231 MHz which we use to study the properties of the cluster. We characterise a number of discrete and diffuse radio sources in the cluster, including the detection of two previously unknown radio relics on the cluster periphery. The average spectral index of the diffuse emission between 70 MHz and 3.1 GHz is α =-1.63_{-0.10}^{+0.10} and a radio-derived Mach number for the shock in the west of the cluster is calculated as M = 2.04. The Torpedo cluster is thus a double relic system at moderate redshift.

Observing the clustering properties of galaxy clusters in dynamical dark-energy cosmologies

NASA Astrophysics Data System (ADS)

Fedeli, C.; Moscardini, L.; Bartelmann, M.

2009-06-01

We study the clustering properties of galaxy clusters expected to be observed by various forthcoming surveys both in the X-ray and sub-mm regimes by the thermal Sunyaev-Zel'dovich effect. Several different background cosmological models are assumed, including the concordance ΛCDM and various cosmologies with dynamical evolution of the dark energy. Particular attention is paid to models with a significant contribution of dark energy at early times which affects the process of structure formation. Past light cone and selection effects in cluster catalogs are carefully modeled by realistic scaling relations between cluster mass and observables and by properly taking into account the selection functions of the different instruments. The results show that early dark-energy models are expected to produce significantly lower values of effective bias and both spatial and angular correlation amplitudes with respect to the standard ΛCDM model. Among the cluster catalogs studied in this work, it turns out that those based on eRosita, Planck, and South Pole Telescope observations are the most promising for distinguishing between various dark-energy models.

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

NASA Astrophysics Data System (ADS)

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.

Analysis of LAC Observations of Clusters of Galaxies and Supernova Remnants

NASA Technical Reports Server (NTRS)

Hughes, J.

1996-01-01

The following publications are included and serve as the final report: The X-ray Spectrum of Abell 665; Clusters of Galaxies; Ginga Observation of an Oxygen-rich Supernova Remnant; Ginga Observations of the Coma Cluster and Studies of the Spatial Distribution of Iron; A Measurement of the Hubble Constant from the X-ray Properties and the Sunyaev-Zel'dovich Effect of Abell 2218; Non-polytropic Model for the Coma Cluster; and Abundance Gradients in Cooling Flow Clusters: Ginga LAC (Large Area Counter) and Einstein SSS (Solid State Spectrometer) Spectra of A496, A1795, A2142, and A2199.

Observing Globular Cluster RR Lyrae Variables with the BYU West Mountain Observatory

NASA Astrophysics Data System (ADS)

Jeffery, E. J.; Joner, M. D.

2016-06-01

We have utilized the 0.9-meter telescope of the Brigham Young University West Mountain Observatory to secure data on six northern hemisphere globular clusters. Here we present representative observations of RR Lyrae stars located in these clusters, including light curves. We compare light curves produced using both DAOPHOT and ISIS software packages. Light curve fitting is done with FITLC. We find that for well-separated stars, DAOPHOT and ISIS provide comparable results. However, for stars within the cluster core, ISIS provides superior results. These improved techniques will allow us to better measure the properties of cluster variable stars.

Properties of LEGUS Clusters Obtained with Different Massive-Star Evolutionary Tracks

NASA Astrophysics Data System (ADS)

Wofford, A.; Charlot, S.; Eldridge, J. J.

We compute spectral libraries for populations of coeval stars using state-of-the-art massive-star evolutionary tracks that account for different astrophysics including rotation and close-binarity. Our synthetic spectra account for stellar and nebular contributions. We use our models to obtain E(B - V ), age, and mass for six clusters in spiral galaxy NGC 1566, which have ages of < 50 Myr and masses of > 5 x 104M⊙ according to standard models. NGC 1566 was observed from the NUV to the I-band as part of the imaging Treasury HST program LEGUS: Legacy Extragalactic UV Survey. We aim to establish i) if the models provide reasonable fits to the data, ii) how well the models and photometry are able to constrain the cluster properties, and iii) how different the properties obtained with different models are.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Laskin, Julia; Johnson, Grant E.; Prabhakaran, Venkateshkumar

Immobilization of complex molecules and clusters on supports plays an important role in a variety of disciplines including materials science, catalysis and biochemistry. In particular, deposition of clusters on surfaces has attracted considerable attention due to their non-scalable, highly size-dependent properties. The ability to precisely control the composition and morphology of clusters and small nanoparticles on surfaces is crucial for the development of next generation materials with rationally tailored properties. Soft- and reactive landing of ions onto solid or liquid surfaces introduces unprecedented selectivity into surface modification by completely eliminating the effect of solvent and sample contamination on the qualitymore » of the film. The ability to select the mass-to-charge ratio of the precursor ion, its kinetic energy and charge state along with precise control of the size, shape and position of the ion beam on the deposition target makes soft-landing an attractive approach for surface modification. High-purity uniform thin films on surfaces generated using mass-selected ion deposition facilitate understanding of critical interfacial phenomena relevant to catalysis, energy generation and storage, and materials science. Our efforts have been directed toward understanding charge retention by soft-landed metal and metal-oxide cluster ions, which may affect both their structure and reactivity. Specifically, we have examined the effect of the surface on charge retention by both positively and negatively charged cluster ions. We found that the electronic properties of the surface play an important role in charge retention by cluster cations. Meanwhile, the electron binding energy is a key factor determining charge retention by cluster anions. These findings provide the scientific foundation for the rational design of interfaces for advanced catalysts and energy storage devices. Further optimization of electrode-electrolyte interfaces for applications in energy storage and electrocatalysis may be achieved by understanding and controlling the properties of soft-landed cluster ions.« less

Technological and safety properties display biodiversity among enterococci isolated from two Egyptian cheeses, "Ras" and "Domiati".

PubMed

Malek, Reine; El-Attar, Aisha; Mohamed, Mariam; Anwar, Shimaa; El-Soda, Morsi; Béal, Catherine

2012-02-15

The technological and safety properties of 35 indigenous strains of Enterococcus faecium isolated from two Egyptian cheeses were characterised in order to determine their ability for rational manufacture of diversified and typical dairy products in the Middle East. A great diversity was observed within the 35 strains on the basis of their technological properties. A statistical analysis made it possible to distribute the 35 strains of E. faecium into different groups. Three groups were identified in terms of their acidification activity, measured by the Cinac system: a group of strains that quickly acidified milk, a second that moderately acidified milk, and a last cluster that revealed weak acidification activity. On the basis of texturing properties that were evaluated using a texturometer and a viscometer, a cluster of strains produced viscous and firm gels, a second cluster included fairly viscous, firm and cohesive gels, and a last group generated slightly viscous, but firm and very cohesive gels. By considering the aroma profiles that were determined by gas chromatography coupled with mass spectrometry, four clusters were identified. One cluster displayed a high dimethyl disulfide level, a second group of strains was highly aromatic, a third cluster led to typical "lactic" products, and the last cluster made it possible to obtain low aromatic products. None of the 35 strains proved to be β-haemolytic on the basis of the characterisation of their safety properties. The resistance to 20 antibiotics was assessed by the disc diffusion method. The 35 isolates were sensitive to 12 antibiotics, and among them, one isolate was resistant to only two antibiotics (nalixidic acid and streptomycin). The resistance to eight antibiotics was strain-dependant. Finally, this study demonstrates that some indigenous strains of E. faecium displayed interesting technological properties for cheese manufacture, together with good safety characteristics. They could be useful for the manufacture of typical products in Egypt. Copyright © 2011 Elsevier B.V. All rights reserved.

Structure and properties of B20Si-/0/+ clusters

NASA Astrophysics Data System (ADS)

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

2018-06-01

A global search for the lowest energy structure of B20Si-, B20Si0 and B20Si+ clusters is conducted. Structural transitions at different charge states are observed. B20Si- is a 2D planar configuration with no polygonal holes, and Si atom occupies a peripheral position. B20Si+ adopts a 3D tubular shape, and each Si is bonded with four B atoms. But for B20Si0, competition among quasi-planar, tubular and cage like structures is found. These structures differ greatly from that of pure B21 - cluster. The structural transition may result from changes in the framework of bonding, sp 2 hybridization, and structural mechanics. Some of the clusters' properties including frontier molecular orbital, on-site charge on Si atom, electron density, and magnetism are also discussed.

Finite temperature properties of clusters by replica exchange metadynamics: the water nonamer.

PubMed

Zhai, Yingteng; Laio, Alessandro; Tosatti, Erio; Gong, Xin-Gao

2011-03-02

We introduce an approach for the accurate calculation of thermal properties of classical nanoclusters. On the basis of a recently developed enhanced sampling technique, replica exchange metadynamics, the method yields the true free energy of each relevant cluster structure, directly sampling its basin and measuring its occupancy in full equilibrium. All entropy sources, whether vibrational, rotational anharmonic, or especially configurational, the latter often forgotten in many cluster studies, are automatically included. For the present demonstration, we choose the water nonamer (H(2)O)(9), an extremely simple cluster, which nonetheless displays a sufficient complexity and interesting physics in its relevant structure spectrum. Within a standard TIP4P potential description of water, we find that the nonamer second relevant structure possesses a higher configurational entropy than the first, so that the two free energies surprisingly cross for increasing temperature.

Finite Temperature Properties of Clusters by Replica Exchange Metadynamics: The Water Nonamer

NASA Astrophysics Data System (ADS)

Zhai, Yingteng; Laio, Alessandro; Tosatti, Erio; Gong, Xingao

2012-02-01

We introduce an approach for the accurate calculation of thermal properties of classical nanoclusters. Based on a recently developed enhanced sampling technique, replica exchange metadynamics, the method yields the true free energy of each relevant cluster structure, directly sampling its basin and measuring its occupancy in full equilibrium. All entropy sources, whether vibrational, rotational anharmonic and especially configurational -- the latter often forgotten in many cluster studies -- are automatically included. For the present demonstration we choose the water nonamer (H2O)9, an extremely simple cluster which nonetheless displays a sufficient complexity and interesting physics in its relevant structure spectrum. Within a standard TIP4P potential description of water, we find that the nonamer second relevant structure possesses a higher configurational entropy than the first, so that the two free energies surprisingly cross for increasing temperature.

Geometric, electronic, and bonding properties of AuNM (N = 1-7, M = Ni, Pd, Pt) clusters.

PubMed

Yuan, D W; Wang, Yang; Zeng, Zhi

2005-03-15

Employing first-principles methods, based on density functional theory, we report the ground state geometric and electronic structures of gold clusters doped with platinum group atoms, Au(N)M (N = 1-7, M = Ni, Pd, Pt). The stability and electronic properties of Ni-doped gold clusters are similar to that of pure gold clusters with an enhancement of bond strength. Due to the strong d-d or s-d interplay between impurities and gold atoms originating in the relativistic effects and unique properties of dopant delocalized s-electrons in Pd- and Pt-doped gold clusters, the dopant atoms markedly change the geometric and electronic properties of gold clusters, and stronger bond energies are found in Pt-doped clusters. The Mulliken populations analysis of impurities and detailed decompositions of bond energies as well as a variety of density of states of the most stable dopant gold clusters are given to understand the different effects of individual dopant atom on bonding and electronic properties of dopant gold clusters. From the electronic properties of dopant gold clusters, the different chemical reactivity toward O(2), CO, or NO molecule is predicted in transition metal-doped gold clusters compared to pure gold clusters.

Towards an Autonomic Cluster Management System (ACMS) with Reflex Autonomicity

NASA Technical Reports Server (NTRS)

Truszkowski, Walt; Hinchey, Mike; Sterritt, Roy

2005-01-01

Cluster computing, whereby a large number of simple processors or nodes are combined together to apparently function as a single powerful computer, has emerged as a research area in its own right. The approach offers a relatively inexpensive means of providing a fault-tolerant environment and achieving significant computational capabilities for high-performance computing applications. However, the task of manually managing and configuring a cluster quickly becomes daunting as the cluster grows in size. Autonomic computing, with its vision to provide self-management, can potentially solve many of the problems inherent in cluster management. We describe the development of a prototype Autonomic Cluster Management System (ACMS) that exploits autonomic properties in automating cluster management and its evolution to include reflex reactions via pulse monitoring.

The statistical average of optical properties for alumina particle cluster in aircraft plume

NASA Astrophysics Data System (ADS)

Li, Jingying; Bai, Lu; Wu, Zhensen; Guo, Lixin

2018-04-01

We establish a model for lognormal distribution of monomer radius and number of alumina particle clusters in plume. According to the Multi-Sphere T Matrix (MSTM) theory, we provide a method for finding the statistical average of optical properties for alumina particle clusters in plume, analyze the effect of different distributions and different detection wavelengths on the statistical average of optical properties for alumina particle cluster, and compare the statistical average optical properties under the alumina particle cluster model established in this study and those under three simplified alumina particle models. The calculation results show that the monomer number of alumina particle cluster and its size distribution have a considerable effect on its statistical average optical properties. The statistical average of optical properties for alumina particle cluster at common detection wavelengths exhibit obvious differences, whose differences have a great effect on modeling IR and UV radiation properties of plume. Compared with the three simplified models, the alumina particle cluster model herein features both higher extinction and scattering efficiencies. Therefore, we may find that an accurate description of the scattering properties of alumina particles in aircraft plume is of great significance in the study of plume radiation properties.

Scaling Relations from Sunyaev-Zel'dovich Effect and Chandra X-ray Measurements of High-Redshift Galaxy Clusters

NASA Technical Reports Server (NTRS)

Bonamente, Massimiliano; Joy, Marshall; LaRoque, Samuel J.; Carlstrom, John E.; Nagai, Daisuke; Marrone, Dan

2007-01-01

We present Sunyaev-Zel'dovich Effect (SZE) scaling relations for 38 massive galaxy clusters at redshifts 0.14 less than or equal to z less than or equal to 0.89, observed with both the Chandra X-ray Observatory and the centimeter-wave SZE imaging system at the BIMA and OVRO interferometric arrays. An isothermal ,Beta-model with central 100 kpc excluded from the X-ray data is used to model the intracluster medium and to measure global cluster properties. For each Cluster, we measure the X-ray spectroscopic temperature, SZE gas mass, total mass. and integrated Compton-gamma parameters within r(sub 2500). Our measurements are in agreement with the expectations based on a simple self-similar model of cluster formation and evolution. We compare the cluster properties derived from our SZE observations with and without Chandra spatial and spectral information and find them to be in good agreement: We compare our results with cosmological numerical simulations, and find that simulations that include radiative cooling, star formation and feedback match well both the slope and normalization of our SZE scaling relations.

External tufted cells in the main olfactory bulb form two distinct subpopulations.

PubMed

Antal, Miklós; Eyre, Mark; Finklea, Bryson; Nusser, Zoltan

2006-08-01

The glomeruli of the main olfactory bulb are the first processing station of the olfactory pathway, where complex interactions occur between sensory axons, mitral cells and a variety of juxtaglomerular neurons, including external tufted cells (ETCs). Despite a number of studies characterizing ETCs, little is known about how their morphological and functional properties correspond to each other. Here we determined the active and passive electrical properties of ETCs using in vitro whole-cell recordings, and correlated them with their dendritic arborization patterns. Principal component followed by cluster analysis revealed two distinct subpopulations of ETCs based on their electrophysiological properties. Eight out of 12 measured physiological parameters exhibited significant difference between the two subpopulations, including the membrane time constant, amplitude of spike afterhyperpolarization, variance in the interspike interval distribution and subthreshold resonance. Cluster analysis of the morphological properties of the cells also revealed two subpopulations, the most prominent dissimilarity between the groups being the presence or absence of secondary, basal dendrites. Finally, clustering the cells taking all measured properties into account also indicated the presence of two subpopulations that mapped in an almost perfect one-to-one fashion to both the physiologically and the morphologically derived groups. Our results demonstrate that a number of functional and structural properties of ETCs are highly predictive of one another. However, cells within each subpopulation exhibit pronounced variability, suggesting a large degree of specialization evolved to fulfil specific functional requirements in olfactory information processing.

External tufted cells in the main olfactory bulb form two distinct subpopulations

PubMed Central

Antal, Miklós; Eyre, Mark; Finklea, Bryson; Nusser, Zoltan

2006-01-01

The glomeruli of the main olfactory bulb are the first processing station of the olfactory pathway, where complex interactions occur between sensory axons, mitral cells and a variety of juxtaglomerular neurons, including external tufted cells (ETCs). Despite a number of studies characterizing ETCs, little is known about how their morphological and functional properties correspond to each other. Here we determined the active and passive electrical properties of ETCs using in vitro whole-cell recordings, and correlated them with their dendritic arborization patterns. Principal component followed by cluster analysis revealed two distinct subpopulations of ETCs based on their electrophysiological properties. Eight out of 12 measured physiological parameters exhibited significant difference between the two subpopulations, including the membrane time constant, amplitude of spike afterhyperpolarization, variance in the interspike interval distribution and subthreshold resonance. Cluster analysis of the morphological properties of the cells also revealed two subpopulations, the most prominent dissimilarity between the groups being the presence or absence of secondary, basal dendrites. Finally, clustering the cells taking all measured properties into account also indicated the presence of two subpopulations that mapped in an almost perfect one-to-one fashion to both the physiologically and the morphologically derived groups. Our results demonstrate that a number of functional and structural properties of ETCs are highly predictive of one another. However, cells within each subpopulation exhibit pronounced variability, suggesting a large degree of specialization evolved to fulfil specific functional requirements in olfactory information processing. PMID:16930438

A Dissimilarity Measure for Clustering High- and Infinite Dimensional Data that Satisfies the Triangle Inequality

NASA Technical Reports Server (NTRS)

Socolovsky, Eduardo A.; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

The cosine or correlation measures of similarity used to cluster high dimensional data are interpreted as projections, and the orthogonal components are used to define a complementary dissimilarity measure to form a similarity-dissimilarity measure pair. Using a geometrical approach, a number of properties of this pair is established. This approach is also extended to general inner-product spaces of any dimension. These properties include the triangle inequality for the defined dissimilarity measure, error estimates for the triangle inequality and bounds on both measures that can be obtained with a few floating-point operations from previously computed values of the measures. The bounds and error estimates for the similarity and dissimilarity measures can be used to reduce the computational complexity of clustering algorithms and enhance their scalability, and the triangle inequality allows the design of clustering algorithms for high dimensional distributed data.

Neutral and charged gallium clusters: structures, physical properties and implications for the melting features

NASA Astrophysics Data System (ADS)

Núñez, Sara; López, José M.; Aguado, Andrés

2012-09-01

We report the putative Global Minimum (GM) structures and electronic properties of GaN+, GaN and GaN- clusters with N = 13-37 atoms, obtained from first-principles density functional theory structural optimizations. The calculations include spin polarization and employ an exchange-correlation functional which accounts for van der Waals dispersion interactions (vdW-DFT). We find a wide diversity of structural motifs within the located GM, including decahedral, polyicosahedral, polytetrahedral and layered structures. The GM structures are also extremely sensitive to the number of electrons in the cluster, so that the structures of neutral and charged clusters differ for most sizes. The main magic numbers (clusters with an enhanced stability) are identified and interpreted in terms of electronic and geometric shell closings. The theoretical results are consistent with experimental abundance mass spectra of GaN+ and with photoelectron spectra of GaN-. The size dependence of the latent heats of melting, the shape of the heat capacity peaks, and the temperature dependence of the collision cross-sections, all measured for GaN+ clusters, are properly interpreted in terms of the calculated cohesive energies, spectra of configurational excitations, and cluster shapes, respectively. The transition from ``non-melter'' to ``magic-melter'' behaviour, experimentally observed between Ga30+ and Ga31+, is traced back to a strong geometry change. Finally, the higher-than-bulk melting temperatures of gallium clusters are correlated with a more typically metallic behaviour of the clusters as compared to the bulk, contrary to previous theoretical claims.We report the putative Global Minimum (GM) structures and electronic properties of GaN+, GaN and GaN- clusters with N = 13-37 atoms, obtained from first-principles density functional theory structural optimizations. The calculations include spin polarization and employ an exchange-correlation functional which accounts for van der Waals dispersion interactions (vdW-DFT). We find a wide diversity of structural motifs within the located GM, including decahedral, polyicosahedral, polytetrahedral and layered structures. The GM structures are also extremely sensitive to the number of electrons in the cluster, so that the structures of neutral and charged clusters differ for most sizes. The main magic numbers (clusters with an enhanced stability) are identified and interpreted in terms of electronic and geometric shell closings. The theoretical results are consistent with experimental abundance mass spectra of GaN+ and with photoelectron spectra of GaN-. The size dependence of the latent heats of melting, the shape of the heat capacity peaks, and the temperature dependence of the collision cross-sections, all measured for GaN+ clusters, are properly interpreted in terms of the calculated cohesive energies, spectra of configurational excitations, and cluster shapes, respectively. The transition from ``non-melter'' to ``magic-melter'' behaviour, experimentally observed between Ga30+ and Ga31+, is traced back to a strong geometry change. Finally, the higher-than-bulk melting temperatures of gallium clusters are correlated with a more typically metallic behaviour of the clusters as compared to the bulk, contrary to previous theoretical claims. Electronic supplementary information (ESI) available: Atomic coordinates (in xyz format and Å units) and point group symmetries for the global minimum structures reported in this paper. See DOI: 10.1039/c2nr31222k

BioCluster: tool for identification and clustering of Enterobacteriaceae based on biochemical data.

PubMed

Abdullah, Ahmed; Sabbir Alam, S M; Sultana, Munawar; Hossain, M Anwar

2015-06-01

Presumptive identification of different Enterobacteriaceae species is routinely achieved based on biochemical properties. Traditional practice includes manual comparison of each biochemical property of the unknown sample with known reference samples and inference of its identity based on the maximum similarity pattern with the known samples. This process is labor-intensive, time-consuming, error-prone, and subjective. Therefore, automation of sorting and similarity in calculation would be advantageous. Here we present a MATLAB-based graphical user interface (GUI) tool named BioCluster. This tool was designed for automated clustering and identification of Enterobacteriaceae based on biochemical test results. In this tool, we used two types of algorithms, i.e., traditional hierarchical clustering (HC) and the Improved Hierarchical Clustering (IHC), a modified algorithm that was developed specifically for the clustering and identification of Enterobacteriaceae species. IHC takes into account the variability in result of 1-47 biochemical tests within this Enterobacteriaceae family. This tool also provides different options to optimize the clustering in a user-friendly way. Using computer-generated synthetic data and some real data, we have demonstrated that BioCluster has high accuracy in clustering and identifying enterobacterial species based on biochemical test data. This tool can be freely downloaded at http://microbialgen.du.ac.bd/biocluster/. Copyright © 2015 The Authors. Production and hosting by Elsevier Ltd.. All rights reserved.

Soho and Cluster - The scientific instruments

NASA Technical Reports Server (NTRS)

Domingo, V.; Schmidt, R.; Poland, A. I.; Goldstein, M. L.

1988-01-01

The mission goals and instrumentation of the Soho and cluster spacecraft to be launched in 1995 as part of the international Solar-Terrestrial Science Program are discussed. Instruments such as normal-incidence, grazing-incidence, and EUV coronal spectrometers aboard the Soho spacecraft will study the origin of the solar wind and the physical properties of the solar atmosphere. The four Cluster spacecraft will measure electric and magnetic fields, plasmas, and energetic particles using instruments including a wide-band receiver system, a relaxation sounder, and a search coil magnetometer.

Lithium cluster anions: photoelectron spectroscopy and ab initio calculations.

PubMed

Alexandrova, Anastassia N; Boldyrev, Alexander I; Li, Xiang; Sarkas, Harry W; Hendricks, Jay H; Arnold, Susan T; Bowen, Kit H

2011-01-28

Structural and energetic properties of small, deceptively simple anionic clusters of lithium, Li(n)(-), n = 3-7, were determined using a combination of anion photoelectron spectroscopy and ab initio calculations. The most stable isomers of each of these anions, the ones most likely to contribute to the photoelectron spectra, were found using the gradient embedded genetic algorithm program. Subsequently, state-of-the-art ab initio techniques, including time-dependent density functional theory, coupled cluster, and multireference configurational interactions methods, were employed to interpret the experimental spectra.

Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi n (n = 3-9) and their anions.

PubMed

Hou, Liyuan; Yang, Jucai; Liu, Yuming

2017-04-01

The structures and properties of Ho-doped Si clusters, including their adiabatic electron affinities (AEAs), simulated photoelectron spectra (PESs), stabilities, magnetic moments, and charge-transfer characteristics, were systematically investigated using four density-functional methods. The results show that the double-hybrid functional (which includes an MP2 correlation component) can accurately predict the ground-state structure and properties of Ho-doped Si clusters. The ground-state structures of HoSi n (n = 3-9) are sextuplet electronic states. The structures of these Ho-doped Si clusters (aside from HoSi 7 ) are substitutional. The ground-state structures of HoSi n - are quintuplet electronic states. Their predicted AEAs are in excellent agreement with the experimental ones. The mean absolute error in the theoretical AEAs of HoSi n (n = 4-9) is only 0.04 eV. The simulated PESs for HoSi n - (n = 5-9) are in good agreement with the experimental PESs. Based on its simulated PES and theoretical AEA, we reassigned the experimental PES of HoSi 4 - and obtained an experimental AEA of 2.2 ± 0.1 eV. The dissociation energies of Ho from HoSi n and HoSi n - (n = 3-9) were evaluated to test the relative stabilities of the clusters. HOMO-LUMO gap analysis indicated that doping the Si clusters with the rare-earth metal atom significantly increases their photochemical reactivity. Natural population analysis showed that the magnetic moments of HoSi n (n = 3-9) and their anions derive mainly from the Ho atom. It was also found that the magnetic moments of Ho in the HoSi n clusters are larger than the magnetic moment of an isolated Ho atom.

Structural properties and glass transition in Aln clusters

NASA Astrophysics Data System (ADS)

Sun, D. Y.; Gong, X. G.

1998-02-01

We have studied the structural and dynamical properties of several Aln clusters by the molecular-dynamics method combined with simulated annealing. The well-fitted glue potential is used to describe the interatomic interaction. The obtained atomic structures for n=13, 55, and 147 are in agreement with results from ab initio calculations. Our results have demonstrated that the disordered cluster Al43 can be considered as a glass cluster. The obtained thermal properties of glass cluster Al43 are clearly different from the results for high-symmetry clusters, its melting behavior has properties similar to those of a glass solid. The present studies also show that the surface melting behavior does not exist in the studied Aln clusters.

Soft learning vector quantization and clustering algorithms based on ordered weighted aggregation operators.

PubMed

Karayiannis, N B

2000-01-01

This paper presents the development and investigates the properties of ordered weighted learning vector quantization (LVQ) and clustering algorithms. These algorithms are developed by using gradient descent to minimize reformulation functions based on aggregation operators. An axiomatic approach provides conditions for selecting aggregation operators that lead to admissible reformulation functions. Minimization of admissible reformulation functions based on ordered weighted aggregation operators produces a family of soft LVQ and clustering algorithms, which includes fuzzy LVQ and clustering algorithms as special cases. The proposed LVQ and clustering algorithms are used to perform segmentation of magnetic resonance (MR) images of the brain. The diagnostic value of the segmented MR images provides the basis for evaluating a variety of ordered weighted LVQ and clustering algorithms.

Diffuse Optical Light in Galaxy Clusters. II. Correlations with Cluster Properties

NASA Astrophysics Data System (ADS)

Krick, J. E.; Bernstein, R. A.

2007-08-01

We have measured the flux, profile, color, and substructure in the diffuse intracluster light (ICL) in a sample of 10 galaxy clusters with a range of mass, morphology, redshift, and density. Deep, wide-field observations for this project were made in two bands at the 1 m Swope and 2.5 m du Pont telescopes at Las Campanas Observatory. Careful attention in reduction and analysis was paid to the illumination correction, background subtraction, point-spread function determination, and galaxy subtraction. ICL flux is detected in both bands in all 10 clusters ranging from 7.6×1010 to 7.0×1011 h-170 Lsolar in r and 1.4×1010 to 1.2×1011 h-170 Lsolar in the B band. These fluxes account for 6%-22% of the total cluster light within one-quarter of the virial radius in r and 4%-21% in the B band. Average ICL B-r colors range from 1.5 to 2.8 mag when k- and evolution corrected to the present epoch. In several clusters we also detect ICL in group environments near the cluster center and up to 1 h-170 Mpc distant from the cluster center. Our sample, having been selected from the Abell sample, is incomplete in that it does not include high-redshift clusters with low density, low flux, or low mass, and it does not include low-redshift clusters with high flux, high mass, or high density. This bias makes it difficult to interpret correlations between ICL flux and cluster properties. Despite this selection bias, we do find that the presence of a cD galaxy corresponds to both centrally concentrated galaxy profiles and centrally concentrated ICL profiles. This is consistent with ICL either forming from galaxy interactions at the center or forming at earlier times in groups and later combining in the center.

Preface

NASA Astrophysics Data System (ADS)

Landman, Uzi; Yannouleas, Constantine

2001-09-01

This special volume of The European Physical Journal D contains papers presented at the 10th International Symposium on Small Particles and Inorganic Clusters, ISSPIC 10, which was held from October 11th to 15th, 2000, in Atlanta, Georgia, USA. The meeting was attended by over 300 scientists from all over the world, and in it 45 invited and hot-topic lectures were given, and 330 posters were presented. In keeping with the tradition of the ISSPIC meetings, the 10th anniversary symposium was devoted to a broad and balanced overview of new results, emerging trends and perspectives pertaining to the physics and chemistry of clusters. The meeting covered experimental and theoretical investigations of gas-phase and supported clusters, nanoscale cluster-based materials, and nanometer. The sessions at ISSPIC 10 were organized as mini-symposia, and topics included: electronic and structural properties of clusters, charged clusters and photoelectron spectroscopy, fast laser spectroscopy and dynamics, cluster-surface interactions and cluster deposition, helium clusters and spectroscopy, structural evolution and thermodynamics of clusters, cluster reactivity and nano-catalysis, two-dimensional quantum dots, nano-crystals and self-assembly, mechanical, electronic and transport properties of carbon nanotubes, structure and conductance properties of nanowires, formation and stability of droplets and jets, and medical applications of colloidal clusters. Most importantly, the symposium provided an interdisciplinary forum for presentation and discussion of fundamental and methodological aspects as well as technologically oriented developments. The opening session of ISSPIC 10 was dedicated to the memory of Professor Walter D. Knight, a pioneer in the field of clusters. The work of Walter and his research group at Berkeley on electronic shells in metal clusters opened new avenues in cluster science and contributed significantly to the rapid growth of this field. We would like to take this opportunity to gratefully acknowledge the financial assistance extended to the symposium by the Georgia Institute of Technology and by the United States Air Force Office of Scientific Research. We also thank the participants for contributing to the success of ISSPIC 10 through communicating their latest scientific results during the meeting and via the papers appearing in these proceedings.

Tuning electronic and magnetic properties of Mn-mullite oxide sub-nanoclusters via MnOn polyhedron units.

PubMed

Li, Hui; Cho, Kyeongjae; Li, Shunfang; Wang, Weichao

2018-06-13

Ternary oxide nano-clusters compared to unary metallic and binary ones potentially exhibit more remarkable properties due to their higher stoichiometric flexibility in addition to cluster size variations. Herein, by combining with the structural searching scheme CALYPSO, we have built a series of Mn-mullite oxide clusters (SmxMnyOz)n {(xyz) = (125); (115); n = 1-4, 8} prior to investigation of their geometric and electronic structures via first-principles calculations. In small size regime (n < 4), (SmxMnyOz)n prefer nonstoichiometric (Sm1Mn1O5)n phases composed of nonmagnetic MnO4 tetrahedrons. When n ≧ 4, the clusters tend to develop as stoichiometric (Sm1Mn2O5)n species, including magnetic MnOn polyhedrons and Mn-Mn dimers, which contribute 3d-orbitals (dz2 and/or dx2-y2) around the Fermi levels. The different magnetic behaviors of nonstoichiometric and stoichiometric species originate from the distinct couplings of MnOn polyhedronal units, wherein Mn atoms experience different ligand fields and thus display different spin states. Such findings enable the tuning of electronic properties and potential applications in heterogeneous catalysis, electrochemical catalysis, and the related fields via engineering cluster size and stoichiometry.

Epidemiology Analysis of Streptococcus pyogenes in a Hospital in Southern Taiwan by Use of the Updated emm Cluster Typing System.

PubMed

Chiang-Ni, Chuan; Zheng, Po-Xing; Wang, Shu-Ying; Tsai, Pei-Jane; Chuang, Woei-Jer; Lin, Yee-Shin; Liu, Ching-Chuan; Wu, Jiunn-Jong

2016-01-01

emm typing is the most widely used molecular typing method for the human pathogen Streptococcus pyogenes (group A streptococcus [GAS]). emm typing is based on a small variable region of the emm gene; however, the emm cluster typing system defines GAS types according to the nearly complete sequence of the emm gene. Therefore, emm cluster typing is considered to provide more information regarding the functional and structural properties of M proteins in different emm types of GAS. In the present study, 677 isolates collected between 1994 and 2008 in a hospital in southern Taiwan were analyzed by the emm cluster typing system. emm clusters A-C4, E1, E6, and A-C3 were the most prevalent emm cluster types and accounted for 67.4% of total isolates. emm clusters A-C4 and E1 were associated with noninvasive diseases, whereas E6 was significantly associated with both invasive and noninvasive manifestations. In addition, emm clusters D4, E2, and E3 were significantly associated with invasive manifestations. Furthermore, we found that the functional properties of M protein, including low fibrinogen-binding and high IgG-binding activities, were correlated significantly with invasive manifestations. In summary, the present study provides updated epidemiological information on GAS emm cluster types in southern Taiwan. Copyright © 2015, American Society for Microbiology. All Rights Reserved.

The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: modelling the clustering and halo occupation distribution of BOSS CMASS galaxies in the Final Data Release

NASA Astrophysics Data System (ADS)

Rodríguez-Torres, Sergio A.; Chuang, Chia-Hsun; Prada, Francisco; Guo, Hong; Klypin, Anatoly; Behroozi, Peter; Hahn, Chang Hoon; Comparat, Johan; Yepes, Gustavo; Montero-Dorta, Antonio D.; Brownstein, Joel R.; Maraston, Claudia; McBride, Cameron K.; Tinker, Jeremy; Gottlöber, Stefan; Favole, Ginevra; Shu, Yiping; Kitaura, Francisco-Shu; Bolton, Adam; Scoccimarro, Román; Samushia, Lado; Schlegel, David; Schneider, Donald P.; Thomas, Daniel

2016-08-01

We present a study of the clustering and halo occupation distribution of Baryon Oscillation Spectroscopic Survey (BOSS) CMASS galaxies in the redshift range 0.43 < z < 0.7 drawn from the Final SDSS-III Data Release. We compare the BOSS results with the predictions of a halo abundance matching (HAM) clustering model that assigns galaxies to dark matter haloes selected from the large BigMultiDark N-body simulation of a flat Λ cold dark matter Planck cosmology. We compare the observational data with the simulated ones on a light cone constructed from 20 subsequent outputs of the simulation. Observational effects such as incompleteness, geometry, veto masks and fibre collisions are included in the model, which reproduces within 1σ errors the observed monopole of the two-point correlation function at all relevant scales: from the smallest scales, 0.5 h-1 Mpc, up to scales beyond the baryon acoustic oscillation feature. This model also agrees remarkably well with the BOSS galaxy power spectrum (up to k ˜ 1 h Mpc-1), and the three-point correlation function. The quadrupole of the correlation function presents some tensions with observations. We discuss possible causes that can explain this disagreement, including target selection effects. Overall, the standard HAM model describes remarkably well the clustering statistics of the CMASS sample. We compare the stellar-to-halo mass relation for the CMASS sample measured using weak lensing in the Canada-France-Hawaii Telescope Stripe 82 Survey with the prediction of our clustering model, and find a good agreement within 1σ. The BigMD-BOSS light cone including properties of BOSS galaxies and halo properties is made publicly available.

A theoretical study of water equilibria: The cluster distribution versus temperature and pressure for (H2O)n, n=1-60, and ice

NASA Astrophysics Data System (ADS)

Lenz, Annika; Ojamäe, Lars

2009-10-01

The size distribution of water clusters at equilibrium is studied using quantum-chemical calculations in combination with statistical thermodynamics. The necessary energetic data is obtained by quantum-chemical B3LYP computations and through extrapolations from the B3LYP results for the larger clusters. Clusters with up to 60 molecules are included in the equilibrium computations. Populations of different cluster sizes are calculated using both an ideal gas model with noninteracting clusters and a model where a correction for the interaction energy is included analogous to the van der Waals law. In standard vapor the majority of the water molecules are monomers. For the ideal gas model at 1 atm large clusters [56-mer (0-120 K) and 28-mer (100-260 K)] dominate at low temperatures and separate to smaller clusters [21-22-mer (170-280 K) and 4-6-mer (270-320 K) and to monomers (300-350 K)] when the temperature is increased. At lower pressure the transition from clusters to monomers lies at lower temperatures and fewer cluster sizes are formed. The computed size distribution exhibits enhanced peaks for the clusters consisting of 21 and 28 water molecules; these sizes are for protonated water clusters often referred to as magic numbers. If cluster-cluster interactions are included in the model the transition from clusters to monomers is sharper (i.e., occurs over a smaller temperature interval) than when the ideal-gas model is used. Clusters with 20-22 molecules dominate in the liquid region. When a large icelike cluster is included it will dominate for temperatures up to 325 K for the noninteracting clusters model. Thermodynamic properties (Cp, ΔH) were calculated with in general good agreement with experimental values for the solid and gas phase. A formula for the number of H-bond topologies in a given cluster structure is derived. For the 20-mer it is shown that the number of topologies contributes to making the population of dodecahedron-shaped cluster larger than that of a lower-energy fused prism cluster at high temperatures.

A theoretical study of water equilibria: the cluster distribution versus temperature and pressure for (H2O)n, n = 1-60, and ice.

PubMed

Lenz, Annika; Ojamäe, Lars

2009-10-07

The size distribution of water clusters at equilibrium is studied using quantum-chemical calculations in combination with statistical thermodynamics. The necessary energetic data is obtained by quantum-chemical B3LYP computations and through extrapolations from the B3LYP results for the larger clusters. Clusters with up to 60 molecules are included in the equilibrium computations. Populations of different cluster sizes are calculated using both an ideal gas model with noninteracting clusters and a model where a correction for the interaction energy is included analogous to the van der Waals law. In standard vapor the majority of the water molecules are monomers. For the ideal gas model at 1 atm large clusters [56-mer (0-120 K) and 28-mer (100-260 K)] dominate at low temperatures and separate to smaller clusters [21-22-mer (170-280 K) and 4-6-mer (270-320 K) and to monomers (300-350 K)] when the temperature is increased. At lower pressure the transition from clusters to monomers lies at lower temperatures and fewer cluster sizes are formed. The computed size distribution exhibits enhanced peaks for the clusters consisting of 21 and 28 water molecules; these sizes are for protonated water clusters often referred to as magic numbers. If cluster-cluster interactions are included in the model the transition from clusters to monomers is sharper (i.e., occurs over a smaller temperature interval) than when the ideal-gas model is used. Clusters with 20-22 molecules dominate in the liquid region. When a large icelike cluster is included it will dominate for temperatures up to 325 K for the noninteracting clusters model. Thermodynamic properties (C(p), DeltaH) were calculated with in general good agreement with experimental values for the solid and gas phase. A formula for the number of H-bond topologies in a given cluster structure is derived. For the 20-mer it is shown that the number of topologies contributes to making the population of dodecahedron-shaped cluster larger than that of a lower-energy fused prism cluster at high temperatures.

Rhapsody-G simulations I: the cool cores, hot gas and stellar content of massive galaxy clusters

DOE PAGES

Hahn, Oliver; Martizzi, Davide; Wu, Hao -Yi; ...

2017-01-25

We present the rhapsody-g suite of cosmological hydrodynamic zoom simulations of 10 massive galaxy clusters at the M vir ~10 15 M ⊙ scale. These simulations include cooling and subresolution models for star formation and stellar and supermassive black hole feedback. The sample is selected to capture the whole gamut of assembly histories that produce clusters of similar final mass. We present an overview of the successes and shortcomings of such simulations in reproducing both the stellar properties of galaxies as well as properties of the hot plasma in clusters. In our simulations, a long-lived cool-core/non-cool-core dichotomy arises naturally, andmore » the emergence of non-cool cores is related to low angular momentum major mergers. Nevertheless, the cool-core clusters exhibit a low central entropy compared to observations, which cannot be alleviated by thermal active galactic nuclei feedback. For cluster scaling relations, we find that the simulations match well the M 500–Y 500 scaling of Planck Sunyaev–Zeldovich clusters but deviate somewhat from the observed X-ray luminosity and temperature scaling relations in the sense of being slightly too bright and too cool at fixed mass, respectively. Stars are produced at an efficiency consistent with abundance-matching constraints and central galaxies have star formation rates consistent with recent observations. In conclusion, while our simulations thus match various key properties remarkably well, we conclude that the shortcomings strongly suggest an important role for non-thermal processes (through feedback or otherwise) or thermal conduction in shaping the intracluster medium.« less

rhapsody-g simulations - I. The cool cores, hot gas and stellar content of massive galaxy clusters

NASA Astrophysics Data System (ADS)

Hahn, Oliver; Martizzi, Davide; Wu, Hao-Yi; Evrard, August E.; Teyssier, Romain; Wechsler, Risa H.

2017-09-01

We present the rhapsody-g suite of cosmological hydrodynamic zoom simulations of 10 massive galaxy clusters at the Mvir ˜ 1015 M⊙ scale. These simulations include cooling and subresolution models for star formation and stellar and supermassive black hole feedback. The sample is selected to capture the whole gamut of assembly histories that produce clusters of similar final mass. We present an overview of the successes and shortcomings of such simulations in reproducing both the stellar properties of galaxies as well as properties of the hot plasma in clusters. In our simulations, a long-lived cool-core/non-cool-core dichotomy arises naturally, and the emergence of non-cool cores is related to low angular momentum major mergers. Nevertheless, the cool-core clusters exhibit a low central entropy compared to observations, which cannot be alleviated by thermal active galactic nuclei feedback. For cluster scaling relations, we find that the simulations match well the M500-Y500 scaling of Planck Sunyaev-Zeldovich clusters but deviate somewhat from the observed X-ray luminosity and temperature scaling relations in the sense of being slightly too bright and too cool at fixed mass, respectively. Stars are produced at an efficiency consistent with abundance-matching constraints and central galaxies have star formation rates consistent with recent observations. While our simulations thus match various key properties remarkably well, we conclude that the shortcomings strongly suggest an important role for non-thermal processes (through feedback or otherwise) or thermal conduction in shaping the intracluster medium.

The evolution of the Y-M scaling relation in MUSIC clusters

NASA Astrophysics Data System (ADS)

Sembolini, F.; Yepes, G.; De Petris, M.; Gottlöber, S.; Lamagna, L.; Comis, B.

2013-04-01

This work describes the baryon content and Sunyaev-Zeld'ovich properties of the MUSIC (Marenostrum-MultiDark SImulations of galaxy clusters) dataset and their evolution with redshift and aperture radius. The MUSIC dataset is one of the largest samples of hydrodynamically simulated galaxy clusters (more than 2000 objects, including more than 500 clusters). We show that when the effects of cooling and stellar feedbacks are properly taken into account, the gas fraction of the MUSIC clusters consistently agrees with recent observational results. Moreover, the gas fraction has a net dependence with the total mass of the cluster and increases slightly with redshift at high overdensities. The study of the Y-M relation confirms the consistence of the self-similar model, showing no evolution with redshift at low overdensities.

A systemic investigation of hydrogen peroxide clusters (H2O2)n (n = 1-6) and liquid-state hydrogen peroxide: based on atom-bond electronegativity equalization method fused into molecular mechanics and molecular dynamics.

PubMed

Yu, Chun-Yang; Yang, Zhong-Zhi

2011-03-31

Hydrogen peroxide (HP) clusters (H(2)O(2))(n) (n = 1-6) and liquid-state HP have been systemically investigated by the newly constructed ABEEM/MM fluctuating charge model. Because of the explicit description of charge distribution and special treatment of the hydrogen-bond interaction region, the ABEEM/MM potential model gives reasonable properties of HP clusters, including geometries, interaction energies, and dipole moments, when comparing with the present ab initio results. Meanwhile, the average dipole moment, static dielectric constant, heats of vaporization, radial distribution function, and diffusion constant for the dynamic properties of liquid HP at 273 K and 1 atm are fairly consistent with the available experimental data. To the best of our knowledge, this is the first theoretical investigation of condensed HP. The properties of HP monomer are studied in detail involving the structure, torsion potentials, molecular orbital analysis, charge distribution, dipole moment, and vibrational frequency.

Formation and Assembly of Massive Star Clusters

NASA Astrophysics Data System (ADS)

McMillan, Stephen

The formation of stars and star clusters is a major unresolved problem in astrophysics. It is central to modeling stellar populations and understanding galaxy luminosity distributions in cosmological models. Young massive clusters are major components of starburst galaxies, while globular clusters are cornerstones of the cosmic distance scale and represent vital laboratories for studies of stellar dynamics and stellar evolution. Yet how these clusters form and how rapidly and efficiently they expel their natal gas remain unclear, as do the consequences of this gas expulsion for cluster structure and survival. Also unclear is how the properties of low-mass clusters, which form from small-scale instabilities in galactic disks and inform much of our understanding of cluster formation and star-formation efficiency, differ from those of more massive clusters, which probably formed in starburst events driven by fast accretion at high redshift, or colliding gas flows in merging galaxies. Modeling cluster formation requires simulating many simultaneous physical processes, placing stringent demands on both software and hardware. Simulations of galaxies evolving in cosmological contexts usually lack the numerical resolution to simulate star formation in detail. They do not include detailed treatments of important physical effects such as magnetic fields, radiation pressure, ionization, and supernova feedback. Simulations of smaller clusters include these effects, but fall far short of the mass of even single young globular clusters. With major advances in computing power and software, we can now directly address this problem. We propose to model the formation of massive star clusters by integrating the FLASH adaptive mesh refinement magnetohydrodynamics (MHD) code into the Astrophysical Multi-purpose Software Environment (AMUSE) framework, to work with existing stellar-dynamical and stellar evolution modules in AMUSE. All software will be freely distributed on-line, allowing open access to state-of- the-art simulation techniques within a modern, modular software environment. We will follow the gravitational collapse of 0.1-10 million-solar mass gas clouds through star formation and coalescence into a star cluster, modeling in detail the coupling of the gas and the newborn stars. We will study the effects of star formation by detecting accreting regions of gas in self-gravitating, turbulent, MHD, FLASH models that we will translate into collisional dynamical systems of stars modeled with an N-body code, coupled together in the AMUSE framework. Our FLASH models will include treatments of radiative transfer from the newly formed stars, including heating and radiative acceleration of the surrounding gas. Specific questions to be addressed are: (1) How efficiently does the gas in a star forming region form stars, how does this depend on mass, metallicity, and other parameters, and what terminates star formation? What observational predictions can be made to constrain our models? (2) How important are different mechanisms for driving turbulence and removing gas from a cluster: accretion, radiative feedback, and mechanical feedback? (3) How does the infant mortality rate of young clusters depend on the initial properties of the parent cloud? (4) What are the characteristic formation timescales of massive star clusters, and what observable imprints does the assembly process leave on their structure at an age of 10-20 Myr, when formation is essentially complete and many clusters can be observed? These studies are directly relevant to NASA missions at many electromagnetic wavelengths, including Chandra, GALEX, Hubble, and Spitzer. Each traces different aspects of cluster formation and evolution: X-rays trace supernovae, ultraviolet traces young stars, visible colors can distinguish between young blue stars and older red stars, and the infrared directly shows young embedded star clusters.

An electrochemical and photophysical study of a covalently linked inorganic-organic dyad.

PubMed

Kahnt, Axel; Heiniger, Leo-Philipp; Liu, Shi-Xia; Tu, Xiaoyan; Zheng, Zhiping; Hauser, Andreas; Decurtins, Silvio; Guldi, Dirk M

2010-02-22

A molecular donor-acceptor dyad comprising a hexarhenium cluster core, [Re(6)(mu(3)-Se)(8)](2+), and a fullerene moiety which are covalently linked through a pyridine ligand was synthesized and fully characterized. The electrochemical and photophysical properties are reported. The detailed study includes cyclic voltammetry, steady-state absorption and fluorescence spectroscopy, radiation chemistry and transient absorption spectroscopy. A light-induced electron transfer between the inorganic cluster moiety and the fullerene can be excluded. However, a light-induced energy transfer from the rhenium cluster to the fullerene is proposed.

Structure, reactivity, and electronic properties of V-doped Co clusters

NASA Astrophysics Data System (ADS)

Datta, Soumendu; Kabir, Mukul; Saha-Dasgupta, Tanusri; Mookerjee, Abhijit

2009-08-01

Structures and physicochemical properties of V-doped Co13 clusters have been studied in detail using density-functional-theory-based first-principles method. We have found anomalous variation in stability of the doped clusters with increasing V concentration, which has been nicely demonstrated in terms of energetics and electronic properties of the clusters. Our study explains the nonmonotonic variation in reactivity of Co13-mVm clusters toward H2 molecules as reported experimentally [Nonose , J. Phys. Chem. 94, 2744 (1990)]. Moreover, it provides useful insight into the cluster geometry and chemically active sites on the cluster surface, which can help to design better catalytic processes.

Subnanometer and nanometer catalysts, method for preparing size-selected catalysts

DOEpatents

Vajda, Stefan , Pellin, Michael J.; Elam, Jeffrey W [Elmhurst, IL; Marshall, Christopher L [Naperville, IL; Winans, Randall A [Downers Grove, IL; Meiwes-Broer, Karl-Heinz [Roggentin, GR

2012-04-03

Highly uniform cluster based nanocatalysts supported on technologically relevant supports were synthesized for reactions of top industrial relevance. The Pt-cluster based catalysts outperformed the very best reported ODHP catalyst in both activity (by up to two orders of magnitude higher turn-over frequencies) and in selectivity. The results clearly demonstrate that highly dispersed ultra-small Pt clusters precisely localized on high-surface area supports can lead to affordable new catalysts for highly efficient and economic propene production, including considerably simplified separation of the final product. The combined GISAXS-mass spectrometry provides an excellent tool to monitor the evolution of size and shape of nanocatalyst at action under realistic conditions. Also provided are sub-nanometer gold and sub-nanometer to few nm size-selected silver catalysts which possess size dependent tunable catalytic properties in the epoxidation of alkenes. Invented size-selected cluster deposition provides a unique tool to tune material properties by atom-by-atom fashion, which can be stabilized by protective overcoats.

Subnanometer and nanometer catalysts, method for preparing size-selected catalysts

DOEpatents

Vajda, Stefan [Lisle, IL; Pellin, Michael J [Naperville, IL; Elam, Jeffrey W [Elmhurst, IL; Marshall, Christopher L [Naperville, IL; Winans, Randall A [Downers Grove, IL; Meiwes-Broer, Karl-Heinz [Roggentin, GR

2012-03-27

Highly uniform cluster based nanocatalysts supported on technologically relevant supports were synthesized for reactions of top industrial relevance. The Pt-cluster based catalysts outperformed the very best reported ODHP catalyst in both activity (by up to two orders of magnitude higher turn-over frequencies) and in selectivity. The results clearly demonstrate that highly dispersed ultra-small Pt clusters precisely localized on high-surface area supports can lead to affordable new catalysts for highly efficient and economic propene production, including considerably simplified separation of the final product. The combined GISAXS-mass spectrometry provides an excellent tool to monitor the evolution of size and shape of nanocatalyst at action under realistic conditions. Also provided are sub-nanometer gold and sub-nanometer to few nm size-selected silver catalysts which possess size dependent tunable catalytic properties in the epoxidation of alkenes. Invented size-selected cluster deposition provides a unique tool to tune material properties by atom-by-atom fashion, which can be stabilized by protective overcoats.

Effect of nanoscale size and medium on metal work function in oleylamine-capped gold nanocrystals

NASA Astrophysics Data System (ADS)

Abdellatif, M. H.; Ghosh, S.; Liakos, I.; Scarpellini, A.; Marras, S.; Diaspro, A.; Salerno, M.

2016-02-01

The work function is an important material property with several applications in photonics and optoelectronics. We aimed to characterize the work function of clusters resulting from gold nanocrystals capped with oleylamine surfactant and drop-casted onto gold substrate. We used scanning Kelvin probe microscopy to investigate the work function, and complemented our study mainly with X-ray diffraction and X-ray photoelectron spectroscopy. The oleylamine works as an electron blocking layer through which the electrical conduction takes place by tunneling effect. The surface potential appears to depend on the size of the clusters, which can be ascribed to their difference in effective work function with the substrate. The charge state of gold clusters is discussed in comparison with theory, and their capacitance is calculated from a semi-analytical equation. The results suggest that at the nanoscale the work function is not an intrinsic property of a material but rather depends on the size and morphology of the clusters, including also effects of the surrounding materials.

ASCA observations of distant clusters of galaxies.

NASA Astrophysics Data System (ADS)

Tsuru, T.; Koyama, K.; Hughes, J. P.; Arimoto, N.; Kii, T.; Hattori, M.

It is important not only in studies of clusters of galaxies but also in cosmological aspects to investigate the evolution of X-ray properties of clusters of galaxies. ASCA enables detailed spectral studies on distant clusters and the evolution of temperature for the first time. The authors present here "preliminary" results of ASCA observation of 17 distant (z = 0.14 - 0.55) clusters of galaxies. The sample includes: Cl0016+16 Abell 370, Abell 1995, Abell 959, ACGG 118, Zw 3136, EMSS 1305.4+2941, Abell 1851, Abell 963, Abell 2163, EMSS 0839.8+2938, Abell 665, Abell 1689, Abell 2218, Abell 586, Abell 1413, Abell 1895. The cosmological constants of H0 = 50 km/s/Mpc and q0 = 0.5 are adopted in this paper.

Investigación observacional sobre el papel de las estrellas binarias en la ecología de cúmulos estelares

NASA Astrophysics Data System (ADS)

González, J. F.; Levato, H.; Grosso, M.

We present preliminary results of a long-term project devoted to the observational study of the binary star population in open clusters and its connection with the dynamical and evolutionary properties of the clusters. We report the discovery of 17 double-lined spectroscopic binaries, 30 radial velocity variables and about 30 suspected variables. In the 17 clusters of our sample the binary frequency ranges between 20 and 40 %, and reaches typically 60 % if all suspected binaries are included. We study the spatial distribution of the binary stars with respect to the cluster center and we discuss the statistical correlation of the mass-ratio distribution with the cluster age.

Thermodynamic stability and structural properties of cluster crystals formed by amphiphilic dendrimers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lenz, Dominic A.; Likos, Christos N.; Blaak, Ronald

We pursue the goal of finding real-world examples of macromolecular aggregates that form cluster crystals, which have been predicted on the basis of coarse-grained, ultrasoft pair potentials belonging to a particular mathematical class [B. M. Mladek et al., Phys. Rev. Lett. 46, 045701 (2006)]. For this purpose, we examine in detail the phase behavior and structural properties of model amphiphilic dendrimers of the second generation by means of monomer-resolved computer simulations. On augmenting the density of these systems, a fluid comprised of clusters that contain several overlapping and penetrating macromolecules is spontaneously formed. Upon further compression of the system, amore » transition to multi-occupancy crystals takes place, the thermodynamic stability of which is demonstrated by means of free-energy calculations, and where the FCC is preferred over the BCC-phase. Contrary to predictions for coarse-grained theoretical models in which the particles interact exclusively by effective pair potentials, the internal degrees of freedom of these molecules cause the lattice constant to be density-dependent. Furthermore, the mechanical stability of monodisperse BCC and FCC cluster crystals is restricted to a bounded region in the plane of cluster occupation number versus density. The structural properties of the dendrimers in the dense crystals, including their overall sizes and the distribution of monomers are also thoroughly analyzed.« less

The new ClusterTrap setup

NASA Astrophysics Data System (ADS)

Martinez, F.; Marx, G.; Schweikhard, L.; Vass, A.; Ziegler, F.

2011-07-01

ClusterTrap has been designed to investigate properties of atomic clusters in the gas phase with particular emphasis on the dependence on the cluster size and charge state. The combination of cluster source, Penning trap and time-of-flight mass spectrometry allows a variety of experimental schemes including collision-induced dissociation, photo-dissociation, further ionization by electron impact, and electron attachment. Due to the storage capability of the trap extended-delay reaction experiments can be performed. Several recent modifications have resulted in an improved setup. In particular, an electrostatic quadrupole deflector allows the coupling of several sources or detectors to the Penning trap. Furthermore, a linear radio-frequency quadrupole trap has been added for accumulation and ion bunching and by switching the potential of a drift tube the kinetic energy of the cluster ions can be adjusted on their way towards or from the Penning trap. Recently, experiments on multiply negatively charged clusters have been resumed.

Galaxy clusters and cold dark matter - A low-density unbiased universe?

NASA Technical Reports Server (NTRS)

Bahcall, Neta A.; Cen, Renyue

1992-01-01

Large-scale simulations of a universe dominated by cold dark matter (CDM) are tested against two fundamental properties of clusters of galaxies: the cluster mass function and the cluster correlation function. We find that standard biased CDM models are inconsistent with these observations for any bias parameter b. A low-density, low-bias CDM-type model, with or without a cosmological constant, appears to be consistent with both the cluster mass function and the cluster correlations. The low-density model agrees well with the observed correlation function of the Abell, Automatic Plate Measuring Facility (APM), and Edinburgh-Durham cluster catalogs. The model is in excellent agreement with the observed dependence of the correlation strength on cluster mean separation, reproducing the measured universal dimensionless cluster correlation. The low-density model is also consistent with other large-scale structure observations, including the APM angular galaxy-correlations, and for lambda = 1-Omega with the COBE results of the microwave background radiation fluctuations.

Detergent-Fearing Milk.

ERIC Educational Resources Information Center

Hill, Diane

1997-01-01

Describes an activity that demonstrates among the following: diffusion; cohesion and adhesion; properties of surface tension which include wicking, hydrophilic, and hydrophobic molecular behaviors; and break up of fat clusters by liquid dishwashing detergent. (DDR)

Validating clustering of molecular dynamics simulations using polymer models.

PubMed

Phillips, Joshua L; Colvin, Michael E; Newsam, Shawn

2011-11-14

Molecular dynamics (MD) simulation is a powerful technique for sampling the meta-stable and transitional conformations of proteins and other biomolecules. Computational data clustering has emerged as a useful, automated technique for extracting conformational states from MD simulation data. Despite extensive application, relatively little work has been done to determine if the clustering algorithms are actually extracting useful information. A primary goal of this paper therefore is to provide such an understanding through a detailed analysis of data clustering applied to a series of increasingly complex biopolymer models. We develop a novel series of models using basic polymer theory that have intuitive, clearly-defined dynamics and exhibit the essential properties that we are seeking to identify in MD simulations of real biomolecules. We then apply spectral clustering, an algorithm particularly well-suited for clustering polymer structures, to our models and MD simulations of several intrinsically disordered proteins. Clustering results for the polymer models provide clear evidence that the meta-stable and transitional conformations are detected by the algorithm. The results for the polymer models also help guide the analysis of the disordered protein simulations by comparing and contrasting the statistical properties of the extracted clusters. We have developed a framework for validating the performance and utility of clustering algorithms for studying molecular biopolymer simulations that utilizes several analytic and dynamic polymer models which exhibit well-behaved dynamics including: meta-stable states, transition states, helical structures, and stochastic dynamics. We show that spectral clustering is robust to anomalies introduced by structural alignment and that different structural classes of intrinsically disordered proteins can be reliably discriminated from the clustering results. To our knowledge, our framework is the first to utilize model polymers to rigorously test the utility of clustering algorithms for studying biopolymers.

Validating clustering of molecular dynamics simulations using polymer models

PubMed Central

2011-01-01

Background Molecular dynamics (MD) simulation is a powerful technique for sampling the meta-stable and transitional conformations of proteins and other biomolecules. Computational data clustering has emerged as a useful, automated technique for extracting conformational states from MD simulation data. Despite extensive application, relatively little work has been done to determine if the clustering algorithms are actually extracting useful information. A primary goal of this paper therefore is to provide such an understanding through a detailed analysis of data clustering applied to a series of increasingly complex biopolymer models. Results We develop a novel series of models using basic polymer theory that have intuitive, clearly-defined dynamics and exhibit the essential properties that we are seeking to identify in MD simulations of real biomolecules. We then apply spectral clustering, an algorithm particularly well-suited for clustering polymer structures, to our models and MD simulations of several intrinsically disordered proteins. Clustering results for the polymer models provide clear evidence that the meta-stable and transitional conformations are detected by the algorithm. The results for the polymer models also help guide the analysis of the disordered protein simulations by comparing and contrasting the statistical properties of the extracted clusters. Conclusions We have developed a framework for validating the performance and utility of clustering algorithms for studying molecular biopolymer simulations that utilizes several analytic and dynamic polymer models which exhibit well-behaved dynamics including: meta-stable states, transition states, helical structures, and stochastic dynamics. We show that spectral clustering is robust to anomalies introduced by structural alignment and that different structural classes of intrinsically disordered proteins can be reliably discriminated from the clustering results. To our knowledge, our framework is the first to utilize model polymers to rigorously test the utility of clustering algorithms for studying biopolymers. PMID:22082218

The JCMT Gould Belt Survey: Dense Core Clusters in Orion B

NASA Astrophysics Data System (ADS)

Kirk, H.; Johnstone, D.; Di Francesco, J.; Lane, J.; Buckle, J.; Berry, D. S.; Broekhoven-Fiene, H.; Currie, M. J.; Fich, M.; Hatchell, J.; Jenness, T.; Mottram, J. C.; Nutter, D.; Pattle, K.; Pineda, J. E.; Quinn, C.; Salji, C.; Tisi, S.; Hogerheijde, M. R.; Ward-Thompson, D.; The JCMT Gould Belt Survey Team

2016-04-01

The James Clerk Maxwell Telescope Gould Belt Legacy Survey obtained SCUBA-2 observations of dense cores within three sub-regions of Orion B: LDN 1622, NGC 2023/2024, and NGC 2068/2071, all of which contain clusters of cores. We present an analysis of the clustering properties of these cores, including the two-point correlation function and Cartwright’s Q parameter. We identify individual clusters of dense cores across all three regions using a minimal spanning tree technique, and find that in each cluster, the most massive cores tend to be centrally located. We also apply the independent M-Σ technique and find a strong correlation between core mass and the local surface density of cores. These two lines of evidence jointly suggest that some amount of mass segregation in clusters has happened already at the dense core stage.

Predicting the points of interaction of small molecules in the NF-κB pathway

PubMed Central

2011-01-01

Background The similarity property principle has been used extensively in drug discovery to identify small compounds that interact with specific drug targets. Here we show it can be applied to identify the interactions of small molecules within the NF-κB signalling pathway. Results Clusters that contain compounds with a predominant interaction within the pathway were created, which were then used to predict the interaction of compounds not included in the clustering analysis. Conclusions The technique successfully predicted the points of interactions of compounds that are known to interact with the NF-κB pathway. The method was also shown to be successful when compounds for which the interaction points were unknown were included in the clustering analysis. PMID:21342508

Experimental Program to Stimulate Competitive Research (EPSCoR)

NASA Technical Reports Server (NTRS)

Dingerson, Michael R.

1997-01-01

Report includes: (1) CLUSTER: "Studies in Macromolecular Behavior in Microgravity Environment": The Role of Protein Oligomers in Protein Crystallization; Phase Separation Phenomena in Microgravity; Traveling Front Polymerizations; Investigating Mechanisms Affecting Phase Transition Response and Changes in Thermal Transport Properties in ER-Fluids under Normal and Microgravity Conditions. (2) CLUSTER: "Computational/Parallel Processing Studies": Flows in Local Chemical Equilibrium; A Computational Method for Solving Very Large Problems; Modeling of Cavitating Flows.

Spin vectors in the Koronis family: III. (832) Karin

NASA Astrophysics Data System (ADS)

Slivan, Stephen M.; Molnar, Lawrence A.

2012-08-01

Studies of asteroid families constrain models of asteroid collisions and evolution processes, and the Karin cluster within the Koronis family is among the youngest families known (Nesvorný, D., Bottke, Jr., W.F., Dones, L., Levison, H.F. [2002]. Nature 417, 720-722). (832) Karin itself is by far the largest member of the Karin cluster, thus knowledge of Karin's spin vector is important to constrain family formation and evolution models that include spin, and to test whether its spin properties are consistent with the Karin cluster being a very young family. We observed rotation lightcurves of Karin during its four consecutive apparitions in 2006-2009, and combined the new observations with previously published lightcurves to determine its spin vector orientation and preliminary model shape. Karin is a prograde rotator with a period of (18.352 ± 0.003) h, spin obliquity near (42 ± 5)°, and pole ecliptic longitude near either (52 ± 5)° or (230 ± 5)°. The spin vector and shape results for Karin will constrain models of family formation that include spin properties; in the meantime we briefly discuss Karin's own spin in the context of those of other members of the Karin cluster and the parent body's siblings in the Koronis family.

Gene duplications in prokaryotes can be associated with environmental adaptation

PubMed Central

2010-01-01

Background Gene duplication is a normal evolutionary process. If there is no selective advantage in keeping the duplicated gene, it is usually reduced to a pseudogene and disappears from the genome. However, some paralogs are retained. These gene products are likely to be beneficial to the organism, e.g. in adaptation to new environmental conditions. The aim of our analysis is to investigate the properties of paralog-forming genes in prokaryotes, and to analyse the role of these retained paralogs by relating gene properties to life style of the corresponding prokaryotes. Results Paralogs were identified in a number of prokaryotes, and these paralogs were compared to singletons of persistent orthologs based on functional classification. This showed that the paralogs were associated with for example energy production, cell motility, ion transport, and defence mechanisms. A statistical overrepresentation analysis of gene and protein annotations was based on paralogs of the 200 prokaryotes with the highest fraction of paralog-forming genes. Biclustering of overrepresented gene ontology terms versus species was used to identify clusters of properties associated with clusters of species. The clusters were classified using similarity scores on properties and species to identify interesting clusters, and a subset of clusters were analysed by comparison to literature data. This analysis showed that paralogs often are associated with properties that are important for survival and proliferation of the specific organisms. This includes processes like ion transport, locomotion, chemotaxis and photosynthesis. However, the analysis also showed that the gene ontology terms sometimes were too general, imprecise or even misleading for automatic analysis. Conclusions Properties described by gene ontology terms identified in the overrepresentation analysis are often consistent with individual prokaryote lifestyles and are likely to give a competitive advantage to the organism. Paralogs and singletons dominate different categories of functional classification, where paralogs in particular seem to be associated with processes involving interaction with the environment. PMID:20961426

Gene duplications in prokaryotes can be associated with environmental adaptation.

PubMed

Bratlie, Marit S; Johansen, Jostein; Sherman, Brad T; Huang, Da Wei; Lempicki, Richard A; Drabløs, Finn

2010-10-20

Gene duplication is a normal evolutionary process. If there is no selective advantage in keeping the duplicated gene, it is usually reduced to a pseudogene and disappears from the genome. However, some paralogs are retained. These gene products are likely to be beneficial to the organism, e.g. in adaptation to new environmental conditions. The aim of our analysis is to investigate the properties of paralog-forming genes in prokaryotes, and to analyse the role of these retained paralogs by relating gene properties to life style of the corresponding prokaryotes. Paralogs were identified in a number of prokaryotes, and these paralogs were compared to singletons of persistent orthologs based on functional classification. This showed that the paralogs were associated with for example energy production, cell motility, ion transport, and defence mechanisms. A statistical overrepresentation analysis of gene and protein annotations was based on paralogs of the 200 prokaryotes with the highest fraction of paralog-forming genes. Biclustering of overrepresented gene ontology terms versus species was used to identify clusters of properties associated with clusters of species. The clusters were classified using similarity scores on properties and species to identify interesting clusters, and a subset of clusters were analysed by comparison to literature data. This analysis showed that paralogs often are associated with properties that are important for survival and proliferation of the specific organisms. This includes processes like ion transport, locomotion, chemotaxis and photosynthesis. However, the analysis also showed that the gene ontology terms sometimes were too general, imprecise or even misleading for automatic analysis. Properties described by gene ontology terms identified in the overrepresentation analysis are often consistent with individual prokaryote lifestyles and are likely to give a competitive advantage to the organism. Paralogs and singletons dominate different categories of functional classification, where paralogs in particular seem to be associated with processes involving interaction with the environment.

Ab Initio Study of Structural and Electronic Properties of (ZnO) n "Magical" Nanoclusters n = (34, 60)

NASA Astrophysics Data System (ADS)

Bovhyra, Rostyslav; Popovych, Dmytro; Bovgyra, Oleg; Serednytski, Andrew

2017-01-01

Density functional theory studies of the structural and electronic properties of nanoclusters (ZnO) n ( n = 34, 60) in different geometric configurations were conducted. For each cluster, an optimization (relaxation) of structure geometry was performed, and the basic properties of the band structure were investigated. It was established that for the (ZnO)34 nanoclusters, the most stable are fullerene-like hollow structures that satisfy the rule of six isolated quadrangles. For the (ZnO)60 nanoclusters, different types of isomers, including hollow structures and sodalite-like structures composed from (ZnO)12 nanoclusters, were investigated. It was determined that the most energetically favorable structure was sodalite-type structure composed of seven (ZnO)12 clusters with common quadrangle edges.

AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid Sb from 913 K to 1193 K

NASA Astrophysics Data System (ADS)

Hao, Qing-Hai; Li, Y. D.; Kong, Xiang-Shan; Liu, C. S.

2013-02-01

Ab initio molecular dynamics simulations on liquid Sb have been carried out at five different temperatures from 913 K to 1193 K. We have investigated the temperature dependence of structure properties including structural factor S(Q), pair correlation function g(r), bond-angle distribution function g3(θ), cluster properties and bond order parameter Q4 and Q6. A shoulder was reproduced in the high wave number side of the first peak in the S(Q) implying that the residual structure units of crystalline Sb remain in liquid Sb. There is a noticeable bend at around 1023 K in the temperature dependence of the first-peak height of S(Q), the cluster properties and bond order parameter Q4, respectively, indicating that an abnormal structural change may occur at 973-1023 K.

Bottom-up strategies for the assembling of magnetic systems using nanoclusters

NASA Astrophysics Data System (ADS)

Dupuis, V.; Hillion, A.; Robert, A.; Loiselet, O.; Khadra, G.; Capiod, P.; Albin, C.; Boisron, O.; Le Roy, D.; Bardotti, L.; Tournus, F.; Tamion, A.

2018-05-01

In the frame of the 20th Anniversary of the Journal of Nanoparticle Research (JNR), our aim is to start from the historical context 20 years ago and to give some recent results and perspectives concerning nanomagnets prepared from clusters preformed in the gas phase using the low-energy cluster beam deposition (LECBD) technique. In this paper, we focus our attention on the typical case of Co clusters embedded in various matrices to study interface magnetic anisotropy and magnetic interactions as a function of volume concentrations, and on still current and perspectives through two examples of binary metallic 3d-5d TM (namely CoPt and FeAu) cluster assemblies to illustrate size-related and nanoalloy phenomena on magnetic properties in well-defined mass-selected clusters. The structural and magnetic properties of these cluster assemblies were investigated using various experimental techniques that include high-resolution transmission electron microscopy (HRTEM), superconducting quantum interference device (SQUID) magnetometry, and synchrotron techniques such as extended X-ray absorption fine structure (EXAFS) and X-ray magnetic circular dichroism (XMCD). Depending on the chemical nature of both NPs and matrix, we observe different magnetic responses compared to their bulk counterparts. In particular, we show how finite size effects (size reduction) enhance their magnetic moment and how specific relaxation in nanoalloys can impact their magnetic anisotropy.

Evaluating tests of virialization and substructure using galaxy clusters in the ORELSE survey

NASA Astrophysics Data System (ADS)

Rumbaugh, N.; Lemaux, B. C.; Tomczak, A. R.; Shen, L.; Pelliccia, D.; Lubin, L. M.; Kocevski, D. D.; Wu, P.-F.; Gal, R. R.; Mei, S.; Fassnacht, C. D.; Squires, G. K.

2018-07-01

We evaluated the effectiveness of different indicators of cluster virialization using 12 large-scale structures in the Observations of Redshift Evolution in Large-Scale Environments survey spanning from 0.7

Evaluating Tests of Virialization and Substructure Using Galaxy Clusters in the ORELSE Survey

NASA Astrophysics Data System (ADS)

Rumbaugh, N.; Lemaux, B. C.; Tomczak, A. R.; Shen, L.; Pelliccia, D.; Lubin, L. M.; Kocevski, D. D.; Wu, P.-F.; Gal, R. R.; Mei, S.; Fassnacht, C. D.; Squires, G. K.

2018-05-01

We evaluated the effectiveness of different indicators of cluster virialization using 12 large-scale structures in the ORELSE survey spanning from 0.7 < z < 1.3. We located diffuse X-ray emission from 16 galaxy clusters using Chandra observations. We studied the properties of these clusters and their members, using Chandra data in conjunction with optical and near-IR imaging and spectroscopy. We measured X-ray luminosities and gas temperatures of each cluster, as well as velocity dispersions of their member galaxies. We compared these results to scaling relations derived from virialized clusters, finding significant offsets of up to 3-4σ for some clusters, which could indicate they are disturbed or still forming. We explored if other properties of the clusters correlated with these offsets by performing a set of tests of virialization and substructure on our sample, including Dressler-Schectman tests, power ratios, analyses of the velocity distributions of galaxy populations, and centroiding differences. For comparison to a wide range of studies, we used two sets of tests: ones that did and did not use spectral energy distribution fitting to obtain rest-frame colours, stellar masses, and photometric redshifts of galaxies. Our results indicated that the difference between the stellar mass or light mean-weighted center and the X-ray center, as well as the projected offset of the most-massive/brightest cluster galaxy from other cluster centroids had the strongest correlations with scaling relation offsets, implying they are the most robust indicators of cluster virialization and can be used for this purpose when X-ray data is insufficiently deep for reliable LX and TX measurements.

Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study

NASA Astrophysics Data System (ADS)

Hafizi, Roohollah; Hashemifar, S. Javad; Alaei, Mojtaba; Jangrouei, MohammadReza; Akbarzadeh, Hadi

2016-12-01

In this paper, we employ an evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n = 1 - 9), within three different exchange-correlation functionals. Our results suggest that n = 5 and 8 are possible candidates for the low temperature magic sizes of WS2 nano-clusters while at temperatures above 500 Kelvin, n = 7 exhibits a comparable relative stability with n = 8. The electronic properties and energy gap of the lowest energy isomers were computed within several schemes, including semilocal Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals, hybrid B3LYP functional, many body based DFT+GW approach, ΔSCF method, and time dependent DFT calculations. Vibrational spectra of the lowest lying isomers, computed by the force constant method, are used to address IR spectra and thermal free energy of the clusters. Time dependent density functional calculation in a real time domain is applied to determine the full absorption spectra and optical gap of the lowest energy isomers of the WS2 nano-clusters.

SLUG - stochastically lighting up galaxies - III. A suite of tools for simulated photometry, spectroscopy, and Bayesian inference with stochastic stellar populations

NASA Astrophysics Data System (ADS)

Krumholz, Mark R.; Fumagalli, Michele; da Silva, Robert L.; Rendahl, Theodore; Parra, Jonathan

2015-09-01

Stellar population synthesis techniques for predicting the observable light emitted by a stellar population have extensive applications in numerous areas of astronomy. However, accurate predictions for small populations of young stars, such as those found in individual star clusters, star-forming dwarf galaxies, and small segments of spiral galaxies, require that the population be treated stochastically. Conversely, accurate deductions of the properties of such objects also require consideration of stochasticity. Here we describe a comprehensive suite of modular, open-source software tools for tackling these related problems. These include the following: a greatly-enhanced version of the SLUG code introduced by da Silva et al., which computes spectra and photometry for stochastically or deterministically sampled stellar populations with nearly arbitrary star formation histories, clustering properties, and initial mass functions; CLOUDY_SLUG, a tool that automatically couples SLUG-computed spectra with the CLOUDY radiative transfer code in order to predict stochastic nebular emission; BAYESPHOT, a general-purpose tool for performing Bayesian inference on the physical properties of stellar systems based on unresolved photometry; and CLUSTER_SLUG and SFR_SLUG, a pair of tools that use BAYESPHOT on a library of SLUG models to compute the mass, age, and extinction of mono-age star clusters, and the star formation rate of galaxies, respectively. The latter two tools make use of an extensive library of pre-computed stellar population models, which are included in the software. The complete package is available at http://www.slugsps.com.

Water clusters in amorphous pharmaceuticals.

PubMed

Authelin, Jean-Rene; MacKenzie, Alan P; Rasmussen, Don H; Shalaev, Evgenyi Y

2014-09-01

Amorphous materials, although lacking the long-range translational and rotational order of crystalline and liquid crystalline materials, possess certain local (short-range) structure. This paper reviews the distribution of one particular component present in all amorphous pharmaceuticals, that is, water. Based on the current understanding of the structure of water, water molecules can exist in either unclustered form or as aggregates (clusters) of different sizes and geometries. Water clusters are reported in a range of amorphous systems including carbohydrates and their aqueous solutions, synthetic polymers, and proteins. Evidence of water clustering is obtained by various methods that include neutron and X-ray scattering, molecular dynamics simulation, water sorption isotherm, concentration dependence of the calorimetric Tg , dielectric relaxation, and nuclear magnetic resonance. A review of the published data suggests that clustering depends on water concentration, with unclustered water molecules existing at low water contents, whereas clusters form at intermediate water contents. The transition from water clusters to unclustered water molecules can be expected to change water dependence of pharmaceutical properties, such as rates of degradation. We conclude that a mechanistic understanding of the impact of water on the stability of amorphous pharmaceuticals would require systematic studies of water distribution and clustering, while such investigations are lacking. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

Molecular dynamics simulations of the surface tension and structure of salt solutions and clusters.

PubMed

Sun, Lu; Li, Xin; Hede, Thomas; Tu, Yaoquan; Leck, Caroline; Ågren, Hans

2012-03-15

Sodium halides, which are abundant in sea salt aerosols, affect the optical properties of aerosols and are active in heterogeneous reactions that cause ozone depletion and acid rain problems. Interfacial properties, including surface tension and halide anion distributions, are crucial issues in the study of the aerosols. We present results from molecular dynamics simulations of water solutions and clusters containing sodium halides with the interatomic interactions described by a conventional force field. The simulations reproduce experimental observations that sodium halides increase the surface tension with respect to pure water and that iodide anions reach the outermost layer of water clusters or solutions. It is found that the van der Waals interactions have an impact on the distribution of the halide anions and that a conventional force field with optimized parameters can model the surface tension of the salt solutions with reasonable accuracy. © 2012 American Chemical Society

Structure-related frustrated magnetism of nanosized polyoxometalates: aesthetics and properties in harmony.

PubMed

Kögerler, Paul; Tsukerblat, Boris; Müller, Achim

2010-01-07

The structural versatility characterizing polyoxometalate chemistry, in combination with the option to deliberately use well-defined building blocks, serves as the foundation for the generation of a large family of magnetic clusters, frequently comprising highly symmetric spin arrays. If the spin centers are coupled by antiferromagnetic exchange, some of these systems exhibit spin frustration, which can result in novel magnetic properties of purely molecular origins. We discuss here the magnetic properties of selected nanosized polyoxometalate clusters featuring spin triangles as their magnetic 'building blocks' or fragments. This includes unique porous Keplerate clusters of the type {(Mo)Mo(5)}(12)M(30) (M = Fe(III), Cr(III), V(IV)) with the spin centers defining a regular icosidodecahedron and the {V(15)As(6)}-type cluster sphere containing a single equilateral spin triangle; these species are widely discussed and studied in the literature for their role in materials science as molecular representations of Kagomé lattices and in relation to quantum computing, respectively. Exhibiting fascinating and unique structural features, these magnetic molecules allow the study of the implications of frustrated spin ordering. Furthermore, this perspective covers the impact of spin frustration on the degeneracy of the ground state and related problems, namely strong magnetic anisotropy and the interplay of antisymmetric exchange and structural Jahn-Teller effects.

Cosmology from galaxy clusters as observed by Planck

NASA Astrophysics Data System (ADS)

Pierpaoli, Elena

We propose to use current all-sky data on galaxy clusters in the radio/infrared bands in order to constrain cosmology. This will be achieved performing parameter estimation with number counts and power spectra for galaxy clusters detected by Planck through their Sunyaev—Zeldovich signature. The ultimate goal of this proposal is to use clusters as tracers of matter density in order to provide information about fundamental properties of our Universe, such as the law of gravity on large scale, early Universe phenomena, structure formation and the nature of dark matter and dark energy. We will leverage on the availability of a larger and deeper cluster catalog from the latest Planck data release in order to include, for the first time, the cluster power spectrum in the cosmological parameter determination analysis. Furthermore, we will extend clusters' analysis to cosmological models not yet investigated by the Planck collaboration. These aims require a diverse set of activities, ranging from the characterization of the clusters' selection function, the choice of the cosmological cluster sample to be used for parameter estimation, the construction of mock samples in the various cosmological models with correct correlation properties in order to produce reliable selection functions and noise covariance matrices, and finally the construction of the appropriate likelihood for number counts and power spectra. We plan to make the final code available to the community and compatible with the most widely used cosmological parameter estimation code. This research makes use of data from the NASA satellites Planck and, less directly, Chandra, in order to constrain cosmology; and therefore perfectly fits the NASA objectives and the specifications of this solicitation.

THE JCMT GOULD BELT SURVEY: DENSE CORE CLUSTERS IN ORION A

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lane, J.; Kirk, H.; Johnstone, D.

The Orion A molecular cloud is one of the most well-studied nearby star-forming regions, and includes regions of both highly clustered and more dispersed star formation across its full extent. Here, we analyze dense, star-forming cores identified in the 850 and 450 μ m SCUBA-2 maps from the JCMT Gould Belt Legacy Survey. We identify dense cores in a uniform manner across the Orion A cloud and analyze their clustering properties. Using two independent lines of analysis, we find evidence that clusters of dense cores tend to be mass segregated, suggesting that stellar clusters may have some amount of primordial mass segregationmore » already imprinted in them at an early stage. We also demonstrate that the dense core clusters have a tendency to be elongated, perhaps indicating a formation mechanism linked to the filamentary structure within molecular clouds.« less

TSCA Work Plan Chemical Technical Supplement – Physicochemical Properties and Environmental Fate of the Brominated Phthalates Cluster (BPC) Chemicals

EPA Pesticide Factsheets

TSCA Work Plan Chemical Technical Supplement – Physicochemical Properties and Environmental Fate of the Brominated Phthalates Cluster (BPC) Chemicals -- Brominated Phthalates Cluster Flame Retardants.

Structural, stability, and vibrational properties of BinPm clusters

NASA Astrophysics Data System (ADS)

Shen, Wanting; Han, Lihong; Liang, Dan; Zhang, Chunfang; Ruge, Quhe; Wang, Shumin; Lu, Pengfei

2018-04-01

An in-depth investigation is performed on stability mechanisms, electronic and optical properties of III-V semiconductor vapor phases clusters. First principles electronic structure calculations of CAM-B3LYP are performed on neutral BinPm (n + m ≤ 14) clusters. The geometrical evolution of all stable structures remains amorphous as the clusters size increases. Binding energies (BEs), energy gains and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gaps confirm that all four-atom structures of BinPm clusters have more stable optical properties. Orbitals composition and vibrational spectra of stable clusters are analyzed. Our calculations will contribute to the study of diluted bismuth alloys and compounds.

First principles study of neutral and anionic (medium-size) aluminum nitride clusters: AlnNn, n=7-16.

PubMed

Costales, Aurora; Blanco, M A; Francisco, E; Pendas, A Martín; Pandey, Ravindra

2006-03-09

We report the results of a theoretical study of AlnNn (n=7-16) clusters that is based on density functional theory. We will focus on the evolution of structural and electronic properties with the cluster size in the stoichiometric AlN clusters considered. The results reveal that the structural and electronic properties tend to evolve toward their respective bulk limits. The rate of evolution is, however, slow due to the hollow globular shape exhibited by the clusters, which introduces large surface effects that dominate the properties studied. We will also discuss the changes induced upon addition of an extra electron to the respective neutral clusters.

MOCCA-SURVEY Database I: Is NGC 6535 a dark star cluster harbouring an IMBH?

NASA Astrophysics Data System (ADS)

Askar, Abbas; Bianchini, Paolo; de Vita, Ruggero; Giersz, Mirek; Hypki, Arkadiusz; Kamann, Sebastian

2017-01-01

We describe the dynamical evolution of a unique type of dark star cluster model in which the majority of the cluster mass at Hubble time is dominated by an intermediate-mass black hole (IMBH). We analysed results from about 2000 star cluster models (Survey Database I) simulated using the Monte Carlo code MOnte Carlo Cluster simulAtor and identified these dark star cluster models. Taking one of these models, we apply the method of simulating realistic `mock observations' by utilizing the Cluster simulatiOn Comparison with ObservAtions (COCOA) and Simulating Stellar Cluster Observation (SISCO) codes to obtain the photometric and kinematic observational properties of the dark star cluster model at 12 Gyr. We find that the perplexing Galactic globular cluster NGC 6535 closely matches the observational photometric and kinematic properties of the dark star cluster model presented in this paper. Based on our analysis and currently observed properties of NGC 6535, we suggest that this globular cluster could potentially harbour an IMBH. If it exists, the presence of this IMBH can be detected robustly with proposed kinematic observations of NGC 6535.

Genome-Wide Transcriptional Profiling of Clostridium perfringens SM101 during Sporulation Extends the Core of Putative Sporulation Genes and Genes Determining Spore Properties and Germination Characteristics.

PubMed

Xiao, Yinghua; van Hijum, Sacha A F T; Abee, Tjakko; Wells-Bennik, Marjon H J

2015-01-01

The formation of bacterial spores is a highly regulated process and the ultimate properties of the spores are determined during sporulation and subsequent maturation. A wide variety of genes that are expressed during sporulation determine spore properties such as resistance to heat and other adverse environmental conditions, dormancy and germination responses. In this study we characterized the sporulation phases of C. perfringens enterotoxic strain SM101 based on morphological characteristics, biomass accumulation (OD600), the total viable counts of cells plus spores, the viable count of heat resistant spores alone, the pH of the supernatant, enterotoxin production and dipicolinic acid accumulation. Subsequently, whole-genome expression profiling during key phases of the sporulation process was performed using DNA microarrays, and genes were clustered based on their time-course expression profiles during sporulation. The majority of previously characterized C. perfringens germination genes showed upregulated expression profiles in time during sporulation and belonged to two main clusters of genes. These clusters with up-regulated genes contained a large number of C. perfringens genes which are homologs of Bacillus genes with roles in sporulation and germination; this study therefore suggests that those homologs are functional in C. perfringens. A comprehensive homology search revealed that approximately half of the upregulated genes in the two clusters are conserved within a broad range of sporeforming Firmicutes. Another 30% of upregulated genes in the two clusters were found only in Clostridium species, while the remaining 20% appeared to be specific for C. perfringens. These newly identified genes may add to the repertoire of genes with roles in sporulation and determining spore properties including germination behavior. Their exact roles remain to be elucidated in future studies.

Genome-Wide Transcriptional Profiling of Clostridium perfringens SM101 during Sporulation Extends the Core of Putative Sporulation Genes and Genes Determining Spore Properties and Germination Characteristics

PubMed Central

Xiao, Yinghua; van Hijum, Sacha A. F. T.; Abee, Tjakko; Wells-Bennik, Marjon H. J.

2015-01-01

The formation of bacterial spores is a highly regulated process and the ultimate properties of the spores are determined during sporulation and subsequent maturation. A wide variety of genes that are expressed during sporulation determine spore properties such as resistance to heat and other adverse environmental conditions, dormancy and germination responses. In this study we characterized the sporulation phases of C. perfringens enterotoxic strain SM101 based on morphological characteristics, biomass accumulation (OD600), the total viable counts of cells plus spores, the viable count of heat resistant spores alone, the pH of the supernatant, enterotoxin production and dipicolinic acid accumulation. Subsequently, whole-genome expression profiling during key phases of the sporulation process was performed using DNA microarrays, and genes were clustered based on their time-course expression profiles during sporulation. The majority of previously characterized C. perfringens germination genes showed upregulated expression profiles in time during sporulation and belonged to two main clusters of genes. These clusters with up-regulated genes contained a large number of C. perfringens genes which are homologs of Bacillus genes with roles in sporulation and germination; this study therefore suggests that those homologs are functional in C. perfringens. A comprehensive homology search revealed that approximately half of the upregulated genes in the two clusters are conserved within a broad range of sporeforming Firmicutes. Another 30% of upregulated genes in the two clusters were found only in Clostridium species, while the remaining 20% appeared to be specific for C. perfringens. These newly identified genes may add to the repertoire of genes with roles in sporulation and determining spore properties including germination behavior. Their exact roles remain to be elucidated in future studies. PMID:25978838

Close proximity electrostatic effect from small clusters of emitters

NASA Astrophysics Data System (ADS)

Dall'Agnol, Fernando F.; de Assis, Thiago A.

2017-10-01

Using a numerical simulation based on the finite-element technique, this work investigates the field emission properties from clusters of a few emitters at close proximity, by analyzing the properties of the maximum local field enhancement factor (γm ) and the corresponding emission current. At short distances between the emitters, we show the existence of a nonintuitive behavior, which consists of the increasing of γm as the distance c between the emitters decreases. Here we investigate this phenomenon for clusters with 2, 3, 4 and 7 identical emitters and study the influence of the proximity effect in the emission current, considering the role of the aspect ratio of the individual emitters. Importantly, our results show that peripheral emitters with high aspect-ratios in large clusters can, in principle, significantly increase the emitted current as a consequence only of the close proximity electrostatic effect (CPEE). This phenomenon can be seen as a physical mechanism to produce self-oscillations of individual emitters. We discuss new insights for understanding the nature of self-oscillations in emitters based on the CPEE, including applications to nanometric oscillators.

Elucidating the Role of Many-Body Forces in Liquid Water. I. Simulations of Water Clusters on the VRT (ASP-W) Potential Surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goldman, N; Saykally, R J

We test the new VRT(ASP-W)II and VRT(ASP-W)III potentials by employing Diffusion Quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials are fits of the highly detailed ASP-W ab initio potential to (D{sub 2}O){sub 2} microwave and far-IR data, and along with the SAPT5s potentials, are the most accurate water dimer potential surfaces in the literature. The results from VRT(ASP-W)II and III are compare to those from the original ASP-W potential, the SAPT5s family of potentials, and several bulk water potentials. Only VRT(ASP-W)II and the spectroscopically ''tuned'' SAPT5st (with N-body induction included) accurately reproduce themore » vibrational ground-state structures of water clusters up to the hexamer. Finally, the importance of many-body induction and three-body dispension are examined, and it is shown that the latter can have significant effects on water cluster properties despite its small magnitude.« less

Subtilomycin: A New Lantibiotic from Bacillus subtilis Strain MMA7 Isolated from the Marine Sponge Haliclona simulans

PubMed Central

Phelan, Robert W.; Barret, Matthieu; Cotter, Paul D.; O’Connor, Paula M.; Chen, Rui; Morrissey, John P.; Dobson, Alan D. W.; O’Gara, Fergal; Barbosa, Teresa M.

2013-01-01

Bacteriocins are attracting increased attention as an alternative to classic antibiotics in the fight against infectious disease and multidrug resistant pathogens. Bacillus subtilis strain MMA7 isolated from the marine sponge Haliclona simulans displays a broad spectrum antimicrobial activity, which includes Gram-positive and Gram-negative pathogens, as well as several pathogenic Candida species. This activity is in part associated with a newly identified lantibiotic, herein named as subtilomycin. The proposed biosynthetic cluster is composed of six genes, including protein-coding genes for LanB-like dehydratase and LanC-like cyclase modification enzymes, characteristic of the class I lantibiotics. The subtilomycin biosynthetic cluster in B. subtilis strain MMA7 is found in place of the sporulation killing factor (skf) operon, reported in many B. subtilis isolates and involved in a bacterial cannibalistic behaviour intended to delay sporulation. The presence of the subtilomycin biosynthetic cluster appears to be widespread amongst B. subtilis strains isolated from different shallow and deep water marine sponges. Subtilomycin possesses several desirable industrial and pharmaceutical physicochemical properties, including activity over a wide pH range, thermal resistance and water solubility. Additionally, the production of the lantibiotic subtilomycin could be a desirable property should B. subtilis strain MMA7 be employed as a probiotic in aquaculture applications. PMID:23736764

CHIMERA: Top-down model for hierarchical, overlapping and directed cluster structures in directed and weighted complex networks

NASA Astrophysics Data System (ADS)

Franke, R.

2016-11-01

In many networks discovered in biology, medicine, neuroscience and other disciplines special properties like a certain degree distribution and hierarchical cluster structure (also called communities) can be observed as general organizing principles. Detecting the cluster structure of an unknown network promises to identify functional subdivisions, hierarchy and interactions on a mesoscale. It is not trivial choosing an appropriate detection algorithm because there are multiple network, cluster and algorithmic properties to be considered. Edges can be weighted and/or directed, clusters overlap or build a hierarchy in several ways. Algorithms differ not only in runtime, memory requirements but also in allowed network and cluster properties. They are based on a specific definition of what a cluster is, too. On the one hand, a comprehensive network creation model is needed to build a large variety of benchmark networks with different reasonable structures to compare algorithms. On the other hand, if a cluster structure is already known, it is desirable to separate effects of this structure from other network properties. This can be done with null model networks that mimic an observed cluster structure to improve statistics on other network features. A third important application is the general study of properties in networks with different cluster structures, possibly evolving over time. Currently there are good benchmark and creation models available. But what is left is a precise sandbox model to build hierarchical, overlapping and directed clusters for undirected or directed, binary or weighted complex random networks on basis of a sophisticated blueprint. This gap shall be closed by the model CHIMERA (Cluster Hierarchy Interconnection Model for Evaluation, Research and Analysis) which will be introduced and described here for the first time.

Structural, electronic, vibrational and optical properties of Bin clusters

NASA Astrophysics Data System (ADS)

Liang, Dan; Shen, Wanting; Zhang, Chunfang; Lu, Pengfei; Wang, Shumin

2017-10-01

The neutral, anionic and cationic bismuth clusters with the size n up to 14 are investigated by using B3LYP functional within the regime of density functional theory and the LAN2DZ basis set. By analysis of the geometries of the Bin (n = 2-14) clusters, where cationic and anionic bismuth clusters are largely similar to those of neutral ones, a periodic effect by adding units with one to four atoms into smaller cluster to form larger cluster is drawn for the stable structures of bismuth clusters. An even-odd alteration is shown for the properties of the clusters, such as the calculated binding energies and dissociation energies, as well as frontier orbital energies, electron affinities, ionization energies. All the properties indicate that the Bi4 cluster is the most possible existence in bismuth-containing materials, which supports the most recent experiment. The orbital compositions, infrared and Raman activities and the ultraviolet absorption of the most possible tetramer bismuth cluster are given in detail to reveal the periodic tendency of adding bismuth atoms and the stability of tetramer bismuth cluster.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Shao-Gang; Liao, Ji-Hai; Zhao, Yu-Jun

The unique electronic property induced diversified structure of boron (B) cluster has attracted much interest from experimentalists and theorists. B{sub 30–40} were reported to be planar fragments of triangular lattice with proper concentrations of vacancies recently. Here, we have performed high-throughput screening for possible B clusters through the first-principles calculations, including various shapes and distributions of vacancies. As a result, we have determined the structures of B{sub n} clusters with n = 30–51 and found a stable planar cluster of B{sub 49} with a double-hexagon vacancy. Considering the 8-electron rule and the electron delocalization, a concise model for the distributionmore » of the 2c–2e and 3c–2e bonds has been proposed to explain the stability of B planar clusters, as well as the reported B cages.« less

Real-time visualization of clustering and intracellular transport of gold nanoparticles by correlative imaging

NASA Astrophysics Data System (ADS)

Liu, Mengmeng; Li, Qian; Liang, Le; Li, Jiang; Wang, Kun; Li, Jiajun; Lv, Min; Chen, Nan; Song, Haiyun; Lee, Joon; Shi, Jiye; Wang, Lihua; Lal, Ratnesh; Fan, Chunhai

2017-05-01

Mechanistic understanding of the endocytosis and intracellular trafficking of nanoparticles is essential for designing smart theranostic carriers. Physico-chemical properties, including size, clustering and surface chemistry of nanoparticles regulate their cellular uptake and transport. Significantly, even single nanoparticles could cluster intracellularly, yet their clustering state and subsequent trafficking are not well understood. Here, we used DNA-decorated gold (fPlas-gold) nanoparticles as a dually emissive fluorescent and plasmonic probe to examine their clustering states and intracellular transport. Evidence from correlative fluorescence and plasmonic imaging shows that endocytosis of fPlas-gold follows multiple pathways. In the early stages of endocytosis, fPlas-gold nanoparticles appear mostly as single particles and they cluster during the vesicular transport and maturation. The speed of encapsulated fPlas-gold transport was critically dependent on the size of clusters but not on the types of organelle such as endosomes and lysosomes. Our results provide key strategies for engineering theranostic nanocarriers for efficient health management.

Characterization of Glutaredoxin Fe-S Cluster-Binding Interactions Using Circular Dichroism Spectroscopy.

PubMed

Albetel, Angela-Nadia; Outten, Caryn E

2018-01-01

Monothiol glutaredoxins (Grxs) with a conserved Cys-Gly-Phe-Ser (CGFS) active site are iron-sulfur (Fe-S) cluster-binding proteins that interact with a variety of partner proteins and perform crucial roles in iron metabolism including Fe-S cluster transfer, Fe-S cluster repair, and iron signaling. Various analytical and spectroscopic methods are currently being used to monitor and characterize glutaredoxin Fe-S cluster-dependent interactions at the molecular level. The electronic, magnetic, and vibrational properties of the protein-bound Fe-S cluster provide a convenient handle to probe the structure, function, and coordination chemistry of Grx complexes. However, some limitations arise from sample preparation requirements, complexity of individual techniques, or the necessity for combining multiple methods in order to achieve a complete investigation. In this chapter, we focus on the use of UV-visible circular dichroism spectroscopy as a fast and simple initial approach for investigating glutaredoxin Fe-S cluster-dependent interactions. © 2018 Elsevier Inc. All rights reserved.

ULTRA-COMPACT DWARFS IN THE COMA CLUSTER

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chiboucas, Kristin; Tully, R. Brent; Marzke, R. O.

2011-08-20

We have undertaken a spectroscopic search for ultra-compact dwarf galaxies (UCDs) in the dense core of the dynamically evolved, massive Coma cluster as part of the Hubble Space Telescope/Advanced Camera for Surveys (HST/ACS) Coma Cluster Treasury Survey. UCD candidates were initially chosen based on color, magnitude, degree of resolution within the ACS images, and the known properties of Fornax and Virgo UCDs. Follow-up spectroscopy with Keck/Low-Resolution Imaging Spectrometer confirmed 27 candidates as members of the Coma cluster, a success rate >60% for targeted objects brighter than M{sub R} = -12. Another 14 candidates may also prove to be Coma members,more » but low signal-to-noise spectra prevent definitive conclusions. An investigation of the properties and distribution of the Coma UCDs finds these objects to be very similar to UCDs discovered in other environments. The Coma UCDs tend to be clustered around giant galaxies in the cluster core and have colors/metallicity that correlate with the host galaxy. With properties and a distribution similar to that of the Coma cluster globular cluster population, we find strong support for a star cluster origin for the majority of the Coma UCDs. However, a few UCDs appear to have stellar population or structural properties which differentiate them from the old star cluster populations found in the Coma cluster, perhaps indicating that UCDs may form through multiple formation channels.« less

STAR FORMATION ACTIVITY IN CLASH BRIGHTEST CLUSTER GALAXIES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fogarty, Kevin; Postman, Marc; Connor, Thomas

2015-11-10

The CLASH X-ray selected sample of 20 galaxy clusters contains 10 brightest cluster galaxies (BCGs) that exhibit significant (>5σ) extinction-corrected star formation rates (SFRs). Star formation activity is inferred from photometric estimates of UV and Hα+[N ii] emission in knots and filaments detected in CLASH Hubble Space Telescope ACS and WFC3 observations. UV-derived SFRs in these BCGs span two orders of magnitude, including two with a SFR ≳ 100 M{sub ⊙} yr{sup −1}. These measurements are supplemented with [O ii], [O iii], and Hβ fluxes measured from spectra obtained with the SOAR telescope. We confirm that photoionization from ongoing starmore » formation powers the line emission nebulae in these BCGs, although in many BCGs there is also evidence of a LINER-like contribution to the line emission. Coupling these data with Chandra X-ray measurements, we infer that the star formation occurs exclusively in low-entropy cluster cores and exhibits a correlation with gas properties related to cooling. We also perform an in-depth study of the starburst history of the BCG in the cluster RXJ1532.9+3021, and create 2D maps of stellar properties on scales down to ∼350 pc. These maps reveal evidence for an ongoing burst occurring in elongated filaments, generally on ∼0.5–1.0 Gyr timescales, although some filaments are consistent with much younger (≲100 Myr) burst timescales and may be correlated with recent activity from the active galactic nucleus. The relationship between BCG SFRs and the surrounding intracluster medium gas properties provide new support for the process of feedback-regulated cooling in galaxy clusters and is consistent with recent theoretical predictions.« less

Structures and Spectroscopic Properties of F-(H2O) n with n = 1-10 Clusters from a Global Search Based On Density Functional Theory.

PubMed

Shi, Ruili; Wang, Pengju; Tang, Lingli; Huang, Xiaoming; Chen, Yonggang; Su, Yan; Zhao, Jijun

2018-04-05

Using a genetic algorithm incorporated in density functional theory, we explore the ground state structures of fluoride anion-water clusters F - (H 2 O) n with n = 1-10. The F - (H 2 O) n clusters prefer structures in which the F - anion remains at the surface of the structure and coordinates with four water molecules, as the F - (H 2 O) n clusters have strong F - -H 2 O interactions as well as strong hydrogen bonds between H 2 O molecules. The strong interaction between the F - anion and adjacent H 2 O molecule leads to a longer O-H distance in the adjacent molecule than in an individual water molecule. The simulated infrared (IR) spectra of the F - (H 2 O) 1-5 clusters obtained via second-order vibrational perturbation theory (VPT2) and including anharmonic effects reproduce the experimental results quite well. The strong interaction between the F - anion and water molecules results in a large redshift (600-2300 cm -1 ) of the adjacent O-H stretching mode. Natural bond orbital (NBO) analysis of the lowest-energy structures of the F - (H 2 O) 1-10 clusters illustrates that charge transfer from the lone pair electron orbital of F - to the antibonding orbital of the adjacent O-H is mainly responsible for the strong interaction between the F - anion and water molecules, which leads to distinctly different geometric and vibrational properties compared with neutral water clusters.

Star clusters and K2

NASA Astrophysics Data System (ADS)

Dotson, Jessie; Barentsen, Geert; Cody, Ann Marie

2018-01-01

The K2 survey has expanded the Kepler legacy by using the repurposed spacecraft to observe over 20 star clusters. The sample includes open and globular clusters at all ages, including very young (1-10 Myr, e.g. Taurus, Upper Sco, NGC 6530), moderately young (0.1-1 Gyr, e.g. M35, M44, Pleiades, Hyades), middle-aged (e.g. M67, Ruprecht 147, NGC 2158), and old globular clusters (e.g. M9, M19, Terzan 5). K2 observations of stellar clusters are exploring the rotation period-mass relationship to significantly lower masses than was previously possible, shedding light on the angular momentum budget and its dependence on mass and circumstellar disk properties, and illuminating the role of multiplicity in stellar angular momentum. Exoplanets discovered by K2 in stellar clusters provides planetary systems ripe for modeling given the extensive information available about their ages and environment. I will review the star clusters sampled by K2 across 16 fields so far, highlighting several characteristics, caveats, and unexplored uses of the public data set along the way. With fuel expected to run out in 2018, I will discuss the closing Campaigns, highlight the final target selection opportunities, and explain the data archive and TESS-compatible software tools the K2 mission intends to leave behind for posterity.

Systematization of actinides using cluster analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kopyrin, A.A.; Terent`eva, T.N.; Khramov, N.N.

1994-11-01

A representation of the actinides in multidimensional property space is proposed for systematization of these elements using cluster analysis. Literature data for their atomic properties are used. Owing to the wide variation of published ionization potentials, medians are used to estimate them. Vertical dendograms are used for classification on the basis of distances between the actinides in atomic-property space. The properties of actinium and lawrencium are furthest removed from the main group. Thorium and mendelevium exhibit individualized properties. A cluster based on the einsteinium-fermium pair is joined by californium.

The membrane-bound [NiFe]-hydrogenase (Ech) from Methanosarcina barkeri: unusual properties of the iron-sulphur clusters.

PubMed

Kurkin, Sergei; Meuer, Jörn; Koch, Jürgen; Hedderich, Reiner; Albracht, Simon P J

2002-12-01

The purified membrane-bound [NiFe]-hydrogenase from Methanosarcina barkeri was studied with electron paramagnetic resonance (EPR) focusing on the properties of the iron-sulphur clusters. The EPR spectra showed signals from three different [4Fe-4S] clusters. Two of the clusters could be reduced under 101 kPa of H2, whereas the third cluster was only partially reduced. Magnetic interaction of one of the clusters with an unpaired electron localized on the Ni-Fe site indicated that this was the proximal cluster as found in all [NiFe]-hydrogenases. Hence, this cluster was assigned to be located in the EchC subunit. The other two clusters could therefore be assigned to be bound to the EchF subunit, which has two conserved four-Cys motifs for the binding of a [4Fe-4S] cluster. Redox titrations at different pH values demonstrated that the proximal cluster and one of the clusters in the EchF subunit had a pH-dependent midpoint potential. The possible relevance of these properties for the function of this proton-pumping [NiFe]-hydrogenase is discussed.

Whole brain white matter connectivity analysis using machine learning: An application to autism.

PubMed

Zhang, Fan; Savadjiev, Peter; Cai, Weidong; Song, Yang; Rathi, Yogesh; Tunç, Birkan; Parker, Drew; Kapur, Tina; Schultz, Robert T; Makris, Nikos; Verma, Ragini; O'Donnell, Lauren J

2018-05-15

In this paper, we propose an automated white matter connectivity analysis method for machine learning classification and characterization of white matter abnormality via identification of discriminative fiber tracts. The proposed method uses diffusion MRI tractography and a data-driven approach to find fiber clusters corresponding to subdivisions of the white matter anatomy. Features extracted from each fiber cluster describe its diffusion properties and are used for machine learning. The method is demonstrated by application to a pediatric neuroimaging dataset from 149 individuals, including 70 children with autism spectrum disorder (ASD) and 79 typically developing controls (TDC). A classification accuracy of 78.33% is achieved in this cross-validation study. We investigate the discriminative diffusion features based on a two-tensor fiber tracking model. We observe that the mean fractional anisotropy from the second tensor (associated with crossing fibers) is most affected in ASD. We also find that local along-tract (central cores and endpoint regions) differences between ASD and TDC are helpful in differentiating the two groups. These altered diffusion properties in ASD are associated with multiple robustly discriminative fiber clusters, which belong to several major white matter tracts including the corpus callosum, arcuate fasciculus, uncinate fasciculus and aslant tract; and the white matter structures related to the cerebellum, brain stem, and ventral diencephalon. These discriminative fiber clusters, a small part of the whole brain tractography, represent the white matter connections that could be most affected in ASD. Our results indicate the potential of a machine learning pipeline based on white matter fiber clustering. Copyright © 2017 Elsevier Inc. All rights reserved.

Scattering properties of alumina particle clusters with different radius of monomers in aerocraft plume

NASA Astrophysics Data System (ADS)

Li, Jingying; Bai, Lu; Wu, Zhensen; Guo, Lixin; Gong, Yanjun

2017-11-01

In this paper, diffusion limited aggregation (DLA) algorithm is improved to generate the alumina particle cluster with different radius of monomers in the plume. Scattering properties of these alumina clusters are solved by the multiple sphere T matrix method (MSTM). The effect of the number and radius of monomers on the scattering properties of clusters of alumina particles is discussed. The scattering properties of two types of alumina particle clusters are compared, one has different radius of monomers that follows lognormal probability distribution, another has the same radius of monomers that equals the mean of lognormal probability distribution. The result show that the scattering phase functions and linear polarization degrees of these two types of alumina particle clusters are of great differences. For the alumina clusters with different radius of monomers, the forward scatterings are bigger and the linear polarization degree has multiple peaks. Moreover, the vary of their scattering properties do not have strong correlative with the change of number of monomers. For larger booster motors, 25-38% of the plume being condensed alumina. The alumina can scatter radiation from other sources present in the plume and effect on radiation transfer characteristics of plume. In addition, the shape, size distribution and refractive index of the particles in the plume are estimated by linear polarization degree. Therefore, accurate scattering properties calculation is very important to decrease the deviation in the related research.

Computational study of AuSi{sub n} (n=1-9) nanoalloy clusters invoking DFT based descriptors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ranjan, Prabhat; Kumar, Ajay; Chakraborty, Tanmoy, E-mail: tanmoy.chakraborty@jaipur.manipal.edu, E-mail: tanmoychem@gmail.com

2016-04-13

Nanoalloy clusters formed between Au and Si are topics of great interest today from both scientific and technological point of view. Due to its remarkable catalytic, electronic, mechanical and magnetic properties Au-Si nanoalloy clusters have extensive applications in the field of microelectronics, catalysis, biomedicine, and jewelry industry. Density Functional Theory (DFT) is a new paradigm of quantum mechanics, which is very much popular to study the electronic properties of materials. Conceptual DFT based descriptors have been invoked to correlate the experimental properties of nanoalloy clusters. In this venture, we have systematically investigated AuSi{sub n} (n=1-9) nanoalloy clusters in the theoreticalmore » frame of the B3LYP exchange correlation. The experimental properties of AuSi{sub n} (n=1-9) nanoalloy clusters are correlated in terms of DFT based descriptors viz. HOMO-LUMO gap, Electronegativity (χ), Global Hardness (η), Global Softness (S) and Electrophilicity Index (ω). The calculated HOMO-LUMO gap exhibits interesting odd-even alteration behaviour, indicating that even numbered clusters possess higher stability as compare to their neighbour odd numbered clusters. This study also reflects a very well agreement between experimental bond length and computed data.« less

The MUSIC of galaxy clusters - II. X-ray global properties and scaling relations

NASA Astrophysics Data System (ADS)

Biffi, V.; Sembolini, F.; De Petris, M.; Valdarnini, R.; Yepes, G.; Gottlöber, S.

2014-03-01

We present the X-ray properties and scaling relations of a large sample of clusters extracted from the Marenostrum MUltidark SImulations of galaxy Clusters (MUSIC) data set. We focus on a sub-sample of 179 clusters at redshift z ˜ 0.11, with 3.2 × 1014 h-1 M⊙ < Mvir < 2 × 1015 h-1 M⊙, complete in mass. We employed the X-ray photon simulator PHOX to obtain synthetic Chandra observations and derive observable-like global properties of the intracluster medium (ICM), as X-ray temperature (TX) and luminosity (LX). TX is found to slightly underestimate the true mass-weighted temperature, although tracing fairly well the cluster total mass. We also study the effects of TX on scaling relations with cluster intrinsic properties: total (M500 and gas Mg,500 mass; integrated Compton parameter (YSZ) of the Sunyaev-Zel'dovich (SZ) thermal effect; YX = Mg,500 TX. We confirm that YX is a very good mass proxy, with a scatter on M500-YX and YSZ-YX lower than 5 per cent. The study of scaling relations among X-ray, intrinsic and SZ properties indicates that simulated MUSIC clusters reasonably resemble the self-similar prediction, especially for correlations involving TX. The observational approach also allows for a more direct comparison with real clusters, from which we find deviations mainly due to the physical description of the ICM, affecting TX and, particularly, LX.

Simulating the Birth of Massive Star Clusters: Is Destruction Inevitable?

NASA Astrophysics Data System (ADS)

Rosen, Anna

2013-10-01

Very early in its operation, the Hubble Space Telescope {HST} opened an entirely new frontier: study of the demographics and properties of star clusters far beyond the Milky Way. However, interpretation of HST's observations has proven difficult, and has led to the development of two conflicting models. One view is that most massive star clusters are disrupted during their infancy by feedback from newly formed stars {i.e., "infant mortality"}, independent of cluster mass or environment. The other model is that most star clusters survive their infancy and are disrupted later by mass-dependent dynamical processes. Since observations at present have failed to discriminate between these views, we propose a theoretical investigation to provide new insight. We will perform radiation-hydrodynamic simulations of the formation of massive star clusters, including for the first time a realistic treatment of the most important stellar feedback processes. These simulations will elucidate the physics of stellar feedback, and allow us to determine whether cluster disruption is mass-dependent or -independent. We will also use our simulations to search for observational diagnostics that can distinguish bound from unbound clusters, and to predict how cluster disruption affects the cluster luminosity function in a variety of galactic environments.

X-Ray Morphological Analysis of the Planck ESZ Clusters

NASA Astrophysics Data System (ADS)

Lovisari, Lorenzo; Forman, William R.; Jones, Christine; Ettori, Stefano; Andrade-Santos, Felipe; Arnaud, Monique; Démoclès, Jessica; Pratt, Gabriel W.; Randall, Scott; Kraft, Ralph

2017-09-01

X-ray observations show that galaxy clusters have a very large range of morphologies. The most disturbed systems, which are good to study how clusters form and grow and to test physical models, may potentially complicate cosmological studies because the cluster mass determination becomes more challenging. Thus, we need to understand the cluster properties of our samples to reduce possible biases. This is complicated by the fact that different experiments may detect different cluster populations. For example, Sunyaev-Zeldovich (SZ) selected cluster samples have been found to include a greater fraction of disturbed systems than X-ray selected samples. In this paper we determine eight morphological parameters for the Planck Early Sunyaev-Zeldovich (ESZ) objects observed with XMM-Newton. We found that two parameters, concentration and centroid shift, are the best to distinguish between relaxed and disturbed systems. For each parameter we provide the values that allow selecting the most relaxed or most disturbed objects from a sample. We found that there is no mass dependence on the cluster dynamical state. By comparing our results with what was obtained with REXCESS clusters, we also confirm that the ESZ clusters indeed tend to be more disturbed, as found by previous studies.

X-Ray Morphological Analysis of the Planck ESZ Clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lovisari, Lorenzo; Forman, William R.; Jones, Christine

2017-09-01

X-ray observations show that galaxy clusters have a very large range of morphologies. The most disturbed systems, which are good to study how clusters form and grow and to test physical models, may potentially complicate cosmological studies because the cluster mass determination becomes more challenging. Thus, we need to understand the cluster properties of our samples to reduce possible biases. This is complicated by the fact that different experiments may detect different cluster populations. For example, Sunyaev–Zeldovich (SZ) selected cluster samples have been found to include a greater fraction of disturbed systems than X-ray selected samples. In this paper wemore » determine eight morphological parameters for the Planck Early Sunyaev–Zeldovich (ESZ) objects observed with XMM-Newton . We found that two parameters, concentration and centroid shift, are the best to distinguish between relaxed and disturbed systems. For each parameter we provide the values that allow selecting the most relaxed or most disturbed objects from a sample. We found that there is no mass dependence on the cluster dynamical state. By comparing our results with what was obtained with REXCESS clusters, we also confirm that the ESZ clusters indeed tend to be more disturbed, as found by previous studies.« less

Tuning the Emission and Quantum Yield of Gold and Silver Nanoclusters Through Ligand Design and Doping

NASA Astrophysics Data System (ADS)

Mishra, Dinesh

Nanoparticles have been extensively studied in the past few decades due to the possibilities they offer in applications ranging from medicine to energy generation. A new class of ultra-small noble metal nanoparticles consisting of tens to hundreds of atoms, commonly known as clusters or nanoclusters, have drawn interest of the research community recently due to their unique optical, electronic and structural properties. Over the past few years, advances have been made in the synthesis of atomically precise noble metal clusters (for example, silver and gold) with distinct optical properties. Their ultra-small size distinguishes them from conventional plasmonic nanoparticles and the properties are very sensitive to the slight variation in the compositon of the cluster, i.e. the number of the metal atoms and/or the nature of the ligands. These clusters are interesting because of their potential applications in field such as sensing, imaging, catalysis, clean energy, photonics, etc. as well as they provide fundamental insight into the evolution of the optical and electronic properties of these clusters. In this project, we explored the strategies to synthesize luminescent metallic clusters of gold and silver and to promote their solubility and stability in aqueous and biological medium. We focused particularly on the thiolate protected clusters due to the higher affinity of gold and silver to sulfur. Lipoic acid (Thioctic acid) is a bio-molecule with a cyclic disulfide ring, which also acts as a chelating ligand. Due to the higher binding affinity of the cyclic disulfide ring to nanocrystal surface, lipoic acid and chemically modified lipoic acid molecules have been widely reported for the synthesis and functionalization of inorganic nanocrystals. Here, we describe the use of bidentate lipoic acid ligands in the one phase growth of luminescent gold and silver nanoclusters. In addition, we have synthesized a new set of monothiol ligands containing PEG and zwitterion for the functionalization of fluorescent clusters. Chapter 1 introduces the fundamental properties of metallic clusters and the origin of these properties from electronic and structural point of view. The optical properties of ultra-small nanocrystals (<2 nm) in comparison to the plasmonic particles is described. In addition, the variation of optical and structural properties from one metal to another as well as one ligand to another is also compared. Chapter 2 describes the synthesis of ultra-small size gold clusters with different optical emission (ranging from blue to red) using photo-activated LA-PEG ligands. The influence of various factors on the growth of the clusters is also studied. Optical properties of the clusters were studied by UV-visible absorption, PL emission and excitation and time resolved fluorescence spectroscopy. XPS and DOSY NMR were used to characterize the oxidation states and sizes of these clusters. The photo-chemical transformation of LA-PEG ligands to thiols and the effect of various experimental parameters such as solvent, oxygen, ligand functional group and effect of acid are described in chapter 3. Thiol yield percentage was quantified using ellman assay. Chapter 4 describes the one phase aqueous synthesis of Ag29 clusters capped with bidentate dihydrolipoic acid (DHLA). We also describe the drastic enhancement of the PL intensity upon gold doping of the Ag29 clusters. Optical properties along with the size characterization by electrospray ionization mass spectrometry is also described. We further describe the growth of these clusters using DHLA-PEG molecules. Chapter 5 describes the synthesis of highly fluorescent Au25-xAgx clusters stabilized with two types of ligands (triphenylphosphine and thiols). We designed a set of monothiolate ligands appended with PEG and zwitterionic moieties. This approach allows to prepare water soluble and stable metallic clusters with enhanced photoluminescence and well defined optical properties. Chapter 6 is the overall summary of our findings and prospects and outlook.

Intrinsic magnetic properties of bimetallic nanoparticles elaborated by cluster beam deposition.

PubMed

Dupuis, V; Khadra, G; Hillion, A; Tamion, A; Tuaillon-Combes, J; Bardotti, L; Tournus, F

2015-11-14

In this paper, we present some specific chemical and magnetic order obtained very recently on characteristic bimetallic nanoalloys prepared by mass-selected Low Energy Cluster Beam Deposition (LECBD). We study how the competition between d-atom hybridization, complex structure, morphology and chemical affinity affects their intrinsic magnetic properties at the nanoscale. The structural and magnetic properties of these nanoalloys were investigated using various experimental techniques that include High Resolution Transmission Electron Microscopy (HRTEM), Superconducting Quantum Interference Device (SQUID) magnetometry, as well as synchrotron techniques such as Extended X-ray Absorption Fine Structure (EXAFS) and X-ray Magnetic Circular Dichroism (XMCD). Depending on the chemical nature of the nanoalloys we observe different magnetic responses compared to their bulk counterparts. In particular, we show how specific relaxation in nanoalloys impacts their magnetic anisotropy; and how finite size effects (size reduction) inversely enhance their magnetic moment.

GibbsCluster: unsupervised clustering and alignment of peptide sequences.

PubMed

Andreatta, Massimo; Alvarez, Bruno; Nielsen, Morten

2017-07-03

Receptor interactions with short linear peptide fragments (ligands) are at the base of many biological signaling processes. Conserved and information-rich amino acid patterns, commonly called sequence motifs, shape and regulate these interactions. Because of the properties of a receptor-ligand system or of the assay used to interrogate it, experimental data often contain multiple sequence motifs. GibbsCluster is a powerful tool for unsupervised motif discovery because it can simultaneously cluster and align peptide data. The GibbsCluster 2.0 presented here is an improved version incorporating insertion and deletions accounting for variations in motif length in the peptide input. In basic terms, the program takes as input a set of peptide sequences and clusters them into meaningful groups. It returns the optimal number of clusters it identified, together with the sequence alignment and sequence motif characterizing each cluster. Several parameters are available to customize cluster analysis, including adjustable penalties for small clusters and overlapping groups and a trash cluster to remove outliers. As an example application, we used the server to deconvolute multiple specificities in large-scale peptidome data generated by mass spectrometry. The server is available at http://www.cbs.dtu.dk/services/GibbsCluster-2.0. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Properties of Diamond and Diamond-Like Clusters in Nanometric Dimensions

NASA Technical Reports Server (NTRS)

Halicioglu, Timur; Langhoff, Stephen R. (Technical Monitor)

1996-01-01

Variations in materials properties of small clusters of nanometric dimensions were investigated. Investigations were carried out for diamond and diamond-like particles in spherical shapes. Calculations were performed for clusters containing over 1000 carbon atoms. Results indicate that as the cluster size diminishes, (i) the average cohesive energy becomes weaker, (ii) the excess surface energy increases, and (iii) the value for stiffness decreases.

Connections between Star Cluster Populations and Their Host Galaxy Nuclear Rings

NASA Astrophysics Data System (ADS)

Ma, Chao; de Grijs, Richard; Ho, Luis C.

2018-04-01

Nuclear rings are excellent laboratories for probing diverse phenomena such as the formation and evolution of young massive star clusters and nuclear starbursts, as well as the secular evolution and dynamics of their host galaxies. We have compiled a sample of 17 galaxies with nuclear rings, which are well resolved by high-resolution Hubble and Spitzer Space Telescope imaging. For each nuclear ring, we identified the ring star cluster population, along with their physical properties (ages, masses, and extinction values). We also determined the integrated ring properties, including the average age, total stellar mass, and current star formation rate (SFR). We find that Sb-type galaxies tend to have the highest ring stellar mass fraction with respect to the host galaxy, and this parameter is correlated with the ring’s SFR surface density. The ring SFRs are correlated with their stellar masses, which is reminiscent of the main sequence of star-forming galaxies. There are striking correlations between star-forming properties (i.e., SFR and SFR surface density) and nonaxisymmetric bar parameters, appearing to confirm previous inferences that strongly barred galaxies tend to have lower ring SFRs, although the ring star formation histories turn out to be significantly more complicated. Nuclear rings with higher stellar masses tend to be associated with lower cluster mass fractions, but there is no such relation for the ages of the rings. The two youngest nuclear rings in our sample, NGC 1512 and NGC 4314, which have the most extreme physical properties, represent the young extremity of the nuclear ring age distribution.

Panoramic Views of Cluster Evolution Since z = 3

NASA Astrophysics Data System (ADS)

Kodama, Tadayuki; Tanaka, M.; Tanaka, Ichi; Kajisawa, M.

2007-05-01

We have been conducting PISCES project (Panoramic Imaging and Spectroscopy of Cluster Evolution with Subaru) with making use of the wide-field imaging capability of Subaru. Our motivations are first to map out large scale structure and local environment of galaxies therein, and then to investigate the variation in galaxy properties as a function of environment and mass. We have completed multi-colour imaging of 8 distant clusters between 0.42) by wide-field near-infrared imaging of proto-clusters around radio loud galaxies, some of which are known to show a large number of Lya/Ha emitters at the same redshift of the radio galaxies. We have seen clear excess of near-infrared selected galaxies (including DRG) around many of the radio galaxies, suggesting that these are indeed likely to be proto-clusters with not only young emitters but also evolved populations. Spatial distribution of such NIR selected galaxies is filamentary and track similar structures traced by the emitters, but showing little individual overlap. The above two wide-field studies of dense environments and their surroundings will tell us galaxy evolution during the course of cluster assembly over more than 80 per cent of the age of the Universe.

Magnetic behavior in Cr{sub 2}@Ge{sub n} (1≤n≤12) clusters: A density functional investigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dhaka, Kapil, E-mail: kapil.dhaka@pilani.bits-pilani.ac.in; Trivedi, Ravi, E-mail: kapil.dhaka@pilani.bits-pilani.ac.in; Bandyopadhyay, Debashis, E-mail: kapil.dhaka@pilani.bits-pilani.ac.in

2014-04-24

With a goal to produce magnetic moment in Cr{sub 2} Doped Ge{sub n} clusters which will be useful for practical applications, we have considered the structure and magnetic properties of Pure Germanium clusters and substitutionally doped it with Cr dimer to produce Cr{sub 2}@Ge{sub n} clusters. As the first step of calculation, geometrical optimizations of the nanoclusters have been done. These optimized geometries have been used in calculate the average binding energy per atom (BE), HOMO-LUMO gap and hence the relative stability of the clusters. These parameters have been demonstrated as structural and electronic properties of the clusters. Gap betweenmore » highest occupied molecular orbital and lowest unoccupied molecular orbital indicate cluster to be a potential motif for generating magnetic cluster assembled materials. Based on these values a comparative study on different sized clusters has been done in order to understand the origin of structures, electronic and magnetic properties of Cr{sub 2}@Ge{sub n} nanoclusters.« less

Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations

NASA Astrophysics Data System (ADS)

Sørensen, L. K.; Fleig, T.; Olsen, J.

2009-08-01

Aimed at obtaining complete and highly accurate potential energy surfaces for molecules containing heavy elements, we present a new general-order coupled cluster method which can be applied in the framework of the spin-free Dirac formalism. As an initial application we present a systematic study of electron correlation and relativistic effects on the spectroscopic and electric properties of the LiCs molecule in its electronic ground state. In particular, we closely investigate the importance of excitations higher than coupled cluster doubles, spin-free and spin-dependent relativistic effects and the correlation of outer-core electrons on the equilibrium bond length, the harmonic vibrational frequency, the dissociation energy, the dipole moment and the static electric dipole polarizability. We demonstrate that our new implementation allows for highly accurate calculations not only in the bonding region but also along the complete potential curve. The quality of our results is demonstrated by a vibrational analysis where an almost complete set of vibrational levels has been calculated accurately.

The GSAM software: A global search algorithm of minima exploration for the investigation of low lying isomers of clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marchal, Rémi; Carbonnière, Philippe; Pouchan, Claude

2015-01-22

The study of atomic clusters has become an increasingly active area of research in the recent years because of the fundamental interest in studying a completely new area that can bridge the gap between atomic and solid state physics. Due to their specific properties, such compounds are of great interest in the field of nanotechnology [1,2]. Here, we would present our GSAM algorithm based on a DFT exploration of the PES to find the low lying isomers of such compounds. This algorithm includes the generation of an intial set of structure from which the most relevant are selected. Moreover, anmore » optimization process, called raking optimization, able to discard step by step all the non physically reasonnable configurations have been implemented to reduce the computational cost of this algorithm. Structural properties of Ga{sub n}Asm clusters will be presented as an illustration of the method.« less

Beyond Hydrodynamic Modeling of AGN Heating in Galaxy Clusters

NASA Astrophysics Data System (ADS)

Yang, Hsiang-Yi Karen

Clusters of galaxies hold a unique position in hierarchical structure formation - they are both powerful cosmological probes and excellent astrophysical laboratories. Accurate modeling of the cluster properties is crucial for reducing systematic uncertainties in cluster cosmology. However, theoretical modeling of the intracluster medium (ICM) has long suffered from the "cooling-flow problem" - clusters with short central times or cool cores (CCs) are predicted to host massive inflows of gas that are not observed. Feedback from active galactic nuclei (AGN) is by far the most promising heating mechanism to counteract radiative cooling. Recent hydrodynamic simulations have made remarkable progress reproducing properties of the CCs. However, there remain two major questions that cannot be probed using purely hydrodynamic models: (1) what are the roles of cosmic rays (CRs)? (2) how is the existing picture altered when the ICM is modeled as weakly collisional plasma? We propose to move beyond limitations of pure hydrodynamics and progress toward a complete understanding of how AGN jet-inflated bubbles interact with their surroundings and provide heat to the ICM. Our objectives include: (1) understand how CR-dominated bubbles heat the ICM; (2) understand bubble evolution and sound-wave dissipation in the ICM with different assumptions of plasma properties, e.g., collisionality of the ICM, with or without anisotropic transport processes; (3) Develop a subgrid model of AGN heating that can be adopted in cosmological simulations based on state-of-the-art isolated simulations. We will use a combination of analytical calculations and idealized simulations to advance our understanding of each individual physical process. We will then perform the first three-dimensional (3D) magnetohydrodynamic (MHD) simulations of self-regulated AGN feedback with relevant CR and anisotropic transport processes in order to quantify the amount and distribution of heating from the AGN. Our proposed work will elucidate the poorly understood CR and anisotropic transport processes in the weakly collisional ICM and shed light on the long-standing mystery of AGN heating in CC clusters. Our investigation, which incorporates plasma effects into fluid models and provides physical foundation for cosmological simulations, will serve as an important bridge between physics on both micro and macro scales. This study will enable robust modeling of the radio-mode feedback of AGN in cosmological simulations of cluster and galaxy formation. It will also directly impact observational studies of clusters including NASA missions such as Chandra, XMM-Newton, Astro-H/Hitomi, Fermi, HST, and Planck.

The Grism Lens-Amplified Survey from Space (GLASS). VIII. The Influence of the Cluster Properties on Hα Emitter Galaxies at 0.3 < z < 0.7

NASA Astrophysics Data System (ADS)

Vulcani, Benedetta; Treu, Tommaso; Nipoti, Carlo; Schmidt, Kasper B.; Dressler, Alan; Morshita, Takahiro; Poggianti, Bianca M.; Malkan, Matthew; Hoag, Austin; Bradač, Marusa; Abramson, Louis; Trenti, Michele; Pentericci, Laura; von der Linden, Anja; Morris, Glenn; Wang, Xin

2017-03-01

Exploiting the data of the Grism Lens-Amplified Survey from Space (GLASS), we characterize the spatial distribution of star formation in 76 highly active star-forming galaxies in 10 clusters at 0.3< z< 0.7. All of these galaxies are likely restricted to first infall. In a companion paper, we contrast the properties of field and cluster galaxies, whereas here we correlate the properties of Hα emitters to a number of tracers of the cluster environment to investigate its role in driving galaxy transformations. Hα emitters are found in the clusters out to 0.5 virial radii, the maximum radius covered by GLASS. The peak of the Hα emission is offset with respect to the peak of the UV continuum. We decompose these offsets into a radial and a tangential component. The radial component points away from the cluster center in 60% of the cases, with 95% confidence. The decompositions agree with cosmological simulations; that is, the Hα emission offset correlates with galaxy velocity and ram-pressure stripping signatures. Trends between Hα emitter properties and surface mass density distributions and X-ray emissions emerge only for unrelaxed clusters. The lack of strong correlations with the global environment does not allow us to identify a unique environmental effect originating from the cluster center. In contrast, correlations between Hα morphology and local number density emerge. We conclude that local effects, uncorrelated to the cluster-centric radius, play a more important role in shaping galaxy properties.

Bimetallic clustered thin films with variable electro-optical properties

NASA Astrophysics Data System (ADS)

Antipov, A.; Bukharov, D.; Arakelyan, S.; Osipov, A.; Lelekova, A.

2018-01-01

The drop deposition of colloidal nanoparticles was performed from water-based colloidal solutions. The proposed procedure is based on the agglomeration of colloidal particles in laser-assisted evaporation processes. The evaporation process was resulted in the formation of clustered thin films on a glass substrate. In the experiments with bimetallic Au:Ag solutions, the clustered films are grown, the formation of the clustered films with the average height of 100 nm was achieved. Optical properties of the deposited structures were investigated experimentally. It is shown that the obtained films may become transparent and its properties are defined by its morphology.

A Hardware-Accelerated Quantum Monte Carlo framework (HAQMC) for N-body systems

NASA Astrophysics Data System (ADS)

Gothandaraman, Akila; Peterson, Gregory D.; Warren, G. Lee; Hinde, Robert J.; Harrison, Robert J.

2009-12-01

Interest in the study of structural and energetic properties of highly quantum clusters, such as inert gas clusters has motivated the development of a hardware-accelerated framework for Quantum Monte Carlo simulations. In the Quantum Monte Carlo method, the properties of a system of atoms, such as the ground-state energies, are averaged over a number of iterations. Our framework is aimed at accelerating the computations in each iteration of the QMC application by offloading the calculation of properties, namely energy and trial wave function, onto reconfigurable hardware. This gives a user the capability to run simulations for a large number of iterations, thereby reducing the statistical uncertainty in the properties, and for larger clusters. This framework is designed to run on the Cray XD1 high performance reconfigurable computing platform, which exploits the coarse-grained parallelism of the processor along with the fine-grained parallelism of the reconfigurable computing devices available in the form of field-programmable gate arrays. In this paper, we illustrate the functioning of the framework, which can be used to calculate the energies for a model cluster of helium atoms. In addition, we present the capabilities of the framework that allow the user to vary the chemical identities of the simulated atoms. Program summaryProgram title: Hardware Accelerated Quantum Monte Carlo (HAQMC) Catalogue identifier: AEEP_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEP_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 691 537 No. of bytes in distributed program, including test data, etc.: 5 031 226 Distribution format: tar.gz Programming language: C/C++ for the QMC application, VHDL and Xilinx 8.1 ISE/EDK tools for FPGA design and development Computer: Cray XD1 consisting of a dual-core, dualprocessor AMD Opteron 2.2 GHz with a Xilinx Virtex-4 (V4LX160) or Xilinx Virtex-II Pro (XC2VP50) FPGA per node. We use the compute node with the Xilinx Virtex-4 FPGA Operating system: Red Hat Enterprise Linux OS Has the code been vectorised or parallelized?: Yes Classification: 6.1 Nature of problem: Quantum Monte Carlo is a practical method to solve the Schrödinger equation for large many-body systems and obtain the ground-state properties of such systems. This method involves the sampling of a number of configurations of atoms and averaging the properties of the configurations over a number of iterations. We are interested in applying the QMC method to obtain the energy and other properties of highly quantum clusters, such as inert gas clusters. Solution method: The proposed framework provides a combined hardware-software approach, in which the QMC simulation is performed on the host processor, with the computationally intensive functions such as energy and trial wave function computations mapped onto the field-programmable gate array (FPGA) logic device attached as a co-processor to the host processor. We perform the QMC simulation for a number of iterations as in the case of our original software QMC approach, to reduce the statistical uncertainty of the results. However, our proposed HAQMC framework accelerates each iteration of the simulation, by significantly reducing the time taken to calculate the ground-state properties of the configurations of atoms, thereby accelerating the overall QMC simulation. We provide a generic interpolation framework that can be extended to study a variety of pure and doped atomic clusters, irrespective of the chemical identities of the atoms. For the FPGA implementation of the properties, we use a two-region approach for accurately computing the properties over the entire domain, employ deep pipelines and fixed-point for all our calculations guaranteeing the accuracy required for our simulation.

Initial conditions of formation of starburst clusters: constraints from stellar dynamics

NASA Astrophysics Data System (ADS)

Banerjee, Sambaran

2017-03-01

How starburst clusters form out of molecular clouds is still an open question. In this article, I highlight some of the key constraints in this regard, that one can get from the dynamical evolutionary properties of dense stellar systems. I particularly focus on secular expansion of massive star clusters and hierarchical merging of sub-clusters, and discuss their implications vis-á-vis the observed properties of young massive clusters. The analysis suggests that residual gas expulsion is necessary for shaping these clusters as we see them today, irrespective of their monolithic or hierarchical mode of formation.

Star Clusters within FIRE

NASA Astrophysics Data System (ADS)

Perez, Adrianna; Moreno, Jorge; Naiman, Jill; Ramirez-Ruiz, Enrico; Hopkins, Philip F.

2017-01-01

In this work, we analyze the environments surrounding star clusters of simulated merging galaxies. Our framework employs Feedback In Realistic Environments (FIRE) model (Hopkins et al., 2014). The FIRE project is a high resolution cosmological simulation that resolves star forming regions and incorporates stellar feedback in a physically realistic way. The project focuses on analyzing the properties of the star clusters formed in merging galaxies. The locations of these star clusters are identified with astrodendro.py, a publicly available dendrogram algorithm. Once star cluster properties are extracted, they will be used to create a sub-grid (smaller than the resolution scale of FIRE) of gas confinement in these clusters. Then, we can examine how the star clusters interact with these available gas reservoirs (either by accreting this mass or blowing it out via feedback), which will determine many properties of the cluster (star formation history, compact object accretion, etc). These simulations will further our understanding of star formation within stellar clusters during galaxy evolution. In the future, we aim to enhance sub-grid prescriptions for feedback specific to processes within star clusters; such as, interaction with stellar winds and gas accretion onto black holes and neutron stars.

Density-functional theory study of ionic inhomogeneity in metal clusters using SC-ISJM

NASA Astrophysics Data System (ADS)

Payami, Mahmoud; Mahmoodi, Tahereh

2017-12-01

In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [51] to describe the equilibrium electronic and geometric properties of atomic-closed-shell simple metal clusters of AlN (N = 13, 19, 43, 55, 79, 87, 135, 141), NaN, and CsN (N = 9, 15, 27, 51, 59, 65, 89, 113). To validate the results, we have also performed first-principles pseudo-potential calculations and used them as our reference. In the model, we have considered two regions consisting of ;surface; and ;inner; ones, the border separating them being sharp. This generalization makes possible to decouple the relaxations of different parts of the system. The results show that the present model correctly predicts the size reductions seen in most of the clusters. It also predicts increase in size of some clusters, as observed from first-principles results. Moreover, the changes in inter-layer distances, being as contractions or expansions, are in good agreement with the atomic simulation results. For a more realistic description of the properties, it is possible to improve the method of choosing the surface thicknesses or generalize the model to include more regions than just two.

Evaluating controls on fluvial sand-body clustering in the Ferris Formation (Cretaceous/Paleogene, Wyoming, USA)

NASA Astrophysics Data System (ADS)

Hajek, E. A.; Heller, P.

2009-12-01

A primary goal of sedimentary geologists is to interpret past tectonic, climatic, and eustatic conditions from the stratigraphic record. Stratigraphic changes in alluvial-basin fills are routinely interpreted as the result of past tectonic movements or changes in climate or sea level. Recent physical and numerical models have shown that sedimentary systems can exhibit self-organization on basin-filling time scales, suggesting that structured stratigraphic patterns can form spontaneously rather than as the result of changing boundary conditions. The Ferris Formation (Upper Cretaceous/Paleogene, Hanna Basin, Wyoming) exhibits stratigraphic organization where clusters of closely-spaced channel deposits are separated from other clusters by intervals dominated by overbank material. In order to evaluate the role of basinal controls on deposition and ascertain the potential for self-organization in this ancient deposit, the spatial patterns of key channel properties (including sand-body dimensions, paleoflow depth, maximum clast size, paleocurrent direction, and sediment provenance) are analyzed. Overall the study area lacks strong trends sand-body properties through the stratigraphic succession and in cluster groups. Consequently there is no indication that the stratigraphic pattern observed in the Ferris Formation was driven by systematic changes in climate or tectonics.

Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces.

PubMed

Goldman, Nir; Saykally, R J

2004-03-08

We test two new potentials for water, fit to vibration-rotation tunneling (VRT) data by employing diffusion quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials, VRT(ASP-W)II and VRT(ASP-W)III, are fits of the highly detailed ASP-W (anisotropic site potential with Woermer dispersion) ab initio potential to (D(2)O)(2) microwave and far-infrared data, and along with the SAPT5s (five-site symmetry adapted perturbation theory) potentials, are the most accurate water dimer potential surfaces in the literature. The results from VRT(ASP-W)II and III are compared to those from the original ASP-W potential, the SAPT5s family of potentials, and several bulk water potentials. Only VRT(ASP-W)III and the spectroscopically "tuned" SAPT5st (with N-body induction included) accurately reproduce the vibrational ground-state structures of water clusters up to the hexamer. Finally, the importance of many-body induction and three-body dispersion are examined, and it is shown that the latter can have significant effects on water cluster properties despite its small magnitude.

Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces

NASA Astrophysics Data System (ADS)

Goldman, Nir; Saykally, R. J.

2004-03-01

We test two new potentials for water, fit to vibration-rotation tunneling (VRT) data by employing diffusion quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials, VRT(ASP-W)II and VRT(ASP-W)III, are fits of the highly detailed ASP-W (anisotropic site potential with Woermer dispersion) ab initio potential to (D2O)2 microwave and far-infrared data, and along with the SAPT5s (five-site symmetry adapted perturbation theory) potentials, are the most accurate water dimer potential surfaces in the literature. The results from VRT(ASP-W)II and III are compared to those from the original ASP-W potential, the SAPT5s family of potentials, and several bulk water potentials. Only VRT(ASP-W)III and the spectroscopically "tuned" SAPT5st (with N-body induction included) accurately reproduce the vibrational ground-state structures of water clusters up to the hexamer. Finally, the importance of many-body induction and three-body dispersion are examined, and it is shown that the latter can have significant effects on water cluster properties despite its small magnitude.

First principles study of structural, electronic and magnetic properties of SnGe n (0, ±1) ( n = 1–17) clusters

NASA Astrophysics Data System (ADS)

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 and occupied a core position for 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.

Towards a realistic population of simulated galaxy groups and clusters

NASA Astrophysics Data System (ADS)

Le Brun, Amandine M. C.; McCarthy, Ian G.; Schaye, Joop; Ponman, Trevor J.

2014-06-01

We present a new suite of large-volume cosmological hydrodynamical simulations called cosmo-OWLS. They form an extension to the OverWhelmingly Large Simulations (OWLS) project, and have been designed to help improve our understanding of cluster astrophysics and non-linear structure formation, which are now the limiting systematic errors when using clusters as cosmological probes. Starting from identical initial conditions in either the Planck or WMAP7 cosmologies, we systematically vary the most important `sub-grid' physics, including feedback from supernovae and active galactic nuclei (AGN). We compare the properties of the simulated galaxy groups and clusters to a wide range of observational data, such as X-ray luminosity and temperature, gas mass fractions, entropy and density profiles, Sunyaev-Zel'dovich flux, I-band mass-to-light ratio, dominance of the brightest cluster galaxy and central massive black hole (BH) masses, by producing synthetic observations and mimicking observational analysis techniques. These comparisons demonstrate that some AGN feedback models can produce a realistic population of galaxy groups and clusters, broadly reproducing both the median trend and, for the first time, the scatter in physical properties over approximately two decades in mass (1013 M⊙ ≲ M500 ≲ 1015 M⊙) and 1.5 decades in radius (0.05 ≲ r/r500 ≲ 1.5). However, in other models, the AGN feedback is too violent (even though they reproduce the observed BH scaling relations), implying that calibration of the models is required. The production of realistic populations of simulated groups and clusters, as well as models that bracket the observations, opens the door to the creation of synthetic surveys for assisting the astrophysical and cosmological interpretation of cluster surveys, as well as quantifying the impact of selection effects.

Ultra-small Ag clusters in zeolite A4: Antibacterial and thermochromic applications

NASA Astrophysics Data System (ADS)

Horta-Fraijo, P.; Cortez-Valadez, M.; Flores-Lopez, N. S.; Britto Hurtado, R.; Vargas-Ortiz, R. A.; Perez-Rodriguez, A.; Flores-Acosta, M.

2018-03-01

The physical and chemical properties of metal clusters depend on their atomic structure, therefore, it is important to determine the lowest-energy structures of the clusters in order to understand and utilize their properties. In this work, we use the Density Functional Theory (DFT) at the generalized gradient approximation level Becke's three-parameter and the gradient corrected functional of Lee, Yang and Puar (B3LYP) in combination with the basis set LANL2DZ (the effective core potentials and associated double-zeta valence) to determine some of the structural, electronic and vibrational properties of the planar silver clusters (Agn clusters n = 2-24). Additionally, the study reports the experimental synthesis of small silver clusters in synthetic zeolite A4. The synthesis was possible using the ion exchange method with some precursors like silver nitrate (AgNO3) and synthetic zeolite A4. The silver clusters in zeolite powder underwent thermal treatment at 450 °C to release the remaining water or humidity on it. The morphology of the particles was determined by Transmission Electron microscopy. The nanomaterials obtained show thermochromic properties. The structural parameters were correlated theoretically and experimentally.

Overview of T.E.S.T. (Toxicity Estimation Software Tool)

EPA Science Inventory

This talk provides an overview of T.E.S.T. (Toxicity Estimation Software Tool). T.E.S.T. predicts toxicity values and physical properties using a variety of different QSAR (quantitative structure activity relationship) approaches including hierarchical clustering, group contribut...

Higher-order clustering in networks

NASA Astrophysics Data System (ADS)

Yin, Hao; Benson, Austin R.; Leskovec, Jure

2018-05-01

A fundamental property of complex networks is the tendency for edges to cluster. The extent of the clustering is typically quantified by the clustering coefficient, which is the probability that a length-2 path is closed, i.e., induces a triangle in the network. However, higher-order cliques beyond triangles are crucial to understanding complex networks, and the clustering behavior with respect to such higher-order network structures is not well understood. Here we introduce higher-order clustering coefficients that measure the closure probability of higher-order network cliques and provide a more comprehensive view of how the edges of complex networks cluster. Our higher-order clustering coefficients are a natural generalization of the traditional clustering coefficient. We derive several properties about higher-order clustering coefficients and analyze them under common random graph models. Finally, we use higher-order clustering coefficients to gain new insights into the structure of real-world networks from several domains.

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

NASA Astrophysics Data System (ADS)

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp; Huy Pham, C.; Riera, Marc; Moberg, Daniel R.; Morales, Miguel A.; Knight, Chris; Götz, Andreas W.; Paesani, Francesco

2016-11-01

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulations as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water.

Análisis de la evolución química de los cúmulos abiertos de la Galaxia a través de simulaciones dinámicas con procesos de destrucción

NASA Astrophysics Data System (ADS)

Bignone, L. A.; Pellizza, L. J.; Piatti, A. E.; Tecce, T. E.

It is well known that open clusters are excellent tracers (in time and space) of the metallicity of the Galactic disk. We analyze the history of stellar for- mation of the Galactic disk using numerical simulations of the dynamical evolution of the open cluster system. We have included the effects of clus- ter disruption caused by stellar evolution, tidal fields, and the interaction with the spiral arms. We model the present astrophysical properties of open clusters from initial hypothesis regarding their formation history. FULL TEXT IN SPANISH

Constructing the L2-Graph for Robust Subspace Learning and Subspace Clustering.

PubMed

Peng, Xi; Yu, Zhiding; Yi, Zhang; Tang, Huajin

2017-04-01

Under the framework of graph-based learning, the key to robust subspace clustering and subspace learning is to obtain a good similarity graph that eliminates the effects of errors and retains only connections between the data points from the same subspace (i.e., intrasubspace data points). Recent works achieve good performance by modeling errors into their objective functions to remove the errors from the inputs. However, these approaches face the limitations that the structure of errors should be known prior and a complex convex problem must be solved. In this paper, we present a novel method to eliminate the effects of the errors from the projection space (representation) rather than from the input space. We first prove that l 1 -, l 2 -, l ∞ -, and nuclear-norm-based linear projection spaces share the property of intrasubspace projection dominance, i.e., the coefficients over intrasubspace data points are larger than those over intersubspace data points. Based on this property, we introduce a method to construct a sparse similarity graph, called L2-graph. The subspace clustering and subspace learning algorithms are developed upon L2-graph. We conduct comprehensive experiment on subspace learning, image clustering, and motion segmentation and consider several quantitative benchmarks classification/clustering accuracy, normalized mutual information, and running time. Results show that L2-graph outperforms many state-of-the-art methods in our experiments, including L1-graph, low rank representation (LRR), and latent LRR, least square regression, sparse subspace clustering, and locally linear representation.

Scales of Star Formation: Does Local Environment Matter?

NASA Astrophysics Data System (ADS)

Bittle, Lauren

2018-01-01

I will present my work on measuring molecular gas properties in local universe galaxies to assess the impact of local environment on the gas and thus star formation. I will also discuss the gas properties on spatial scales that span an order of magnitude to best understand the layers of star formation processes. Local environments within these galaxies include external mechanisms from starburst supernova shells, spiral arm structure, and superstar cluster radiation. Observations of CO giant molecular clouds (GMC) of ~150pc resolution in IC 10, the Local Group dwarf starburst, probe the large-scale diffuse gas, some of which are near supernova bubble ridges. We mapped CO clouds across the spiral NGC 7793 at intermediate scales of ~20pc resolution with ALMA. With the clouds, we can test theories of cloud formation and destruction in relation to the spiral arm pattern and cluster population from the HST LEGUS analysis. Addressing the smallest scales, I will show results of 30 Doradus ALMA observations of sub-parsec dense molecular gas clumps only 15pc away from a superstar cluster R136. Though star formation occurs directly from the collapse of densest molecular gas, we test theories of scale-free star formation, which suggests a constant slope of the mass function from ~150pc GMCs to sub-parsec clumps. Probing environments including starburst supernova shells, spiral arm structure, and superstar cluster radiation shed light on how these local external mechanisms affect the molecular gas at various scales of star formation.

Young star clusters in nearby molecular clouds

NASA Astrophysics Data System (ADS)

Getman, K. V.; Kuhn, M. A.; Feigelson, E. D.; Broos, P. S.; Bate, M. R.; Garmire, G. P.

2018-06-01

The SFiNCs (Star Formation in Nearby Clouds) project is an X-ray/infrared study of the young stellar populations in 22 star-forming regions with distances ≲ 1 kpc designed to extend our earlier MYStIX (Massive Young Star-Forming Complex Study in Infrared and X-ray) survey of more distant clusters. Our central goal is to give empirical constraints on cluster formation mechanisms. Using parametric mixture models applied homogeneously to the catalogue of SFiNCs young stars, we identify 52 SFiNCs clusters and 19 unclustered stellar structures. The procedure gives cluster properties including location, population, morphology, association with molecular clouds, absorption, age (AgeJX), and infrared spectral energy distribution (SED) slope. Absorption, SED slope, and AgeJX are age indicators. SFiNCs clusters are examined individually, and collectively with MYStIX clusters, to give the following results. (1) SFiNCs is dominated by smaller, younger, and more heavily obscured clusters than MYStIX. (2) SFiNCs cloud-associated clusters have the high ellipticities aligned with their host molecular filaments indicating morphology inherited from their parental clouds. (3) The effect of cluster expansion is evident from the radius-age, radius-absorption, and radius-SED correlations. Core radii increase dramatically from ˜0.08 to ˜0.9 pc over the age range 1-3.5 Myr. Inferred gas removal time-scales are longer than 1 Myr. (4) Rich, spatially distributed stellar populations are present in SFiNCs clouds representing early generations of star formation. An appendix compares the performance of the mixture models and non-parametric minimum spanning tree to identify clusters. This work is a foundation for future SFiNCs/MYStIX studies including disc longevity, age gradients, and dynamical modelling.

Optical Materials with a Genome: Nanophotonics with DNA-Stabilized Silver Clusters

NASA Astrophysics Data System (ADS)

Copp, Stacy M.

Fluorescent silver clusters with unique rod-like geometries are stabilized by DNA. The sizes and colors of these clusters, or AgN-DNA, are selected by DNA base sequence, which can tune peak emission from blue-green into the near-infrared. Combined with DNA nanostructures, AgN-DNA promise exciting applications in nanophotonics and sensing. Until recently, however, a lack of understanding of the mechanisms controlling AgN-DNA fluorescence has challenged such applications. This dissertation discusses progress toward understanding the role of DNA as a "genome" for silver clusters and toward using DNA to achieve atomic-scale precision of silver cluster size and nanometer-scale precision of silver cluster position on a DNA breadboard. We also investigate sensitivity of AgN-DNA to local solvent environment, with an eye toward applications in chemical and biochemical sensing. Using robotic techniques to generate large data sets, we show that fluorescent silver clusters are templated by certain DNA base motifs that select "magic-sized" cluster cores of enhanced stabilities. The linear arrangement of bases on the phosphate backbone imposes a unique rod-like geometry on the clusters. Harnessing machine learning and bioinformatics techniques, we also demonstrate that sequences of DNA templates can be selected to stabilize silver clusters with desired optical properties, including high fluorescence intensity and specific fluorescence wavelengths, with much higher rates of success as compared to current strategies. The discovered base motifs can be also used to design modular DNA host strands that enable individual silver clusters with atomically precise sizes to bind at specific programmed locations on a DNA nanostructure. We show that DNA-mediated nanoscale arrangement enables near-field coupling of distinct clusters, demonstrated by dual-color cluster assemblies exhibiting resonant energy transfer. These results demonstrate a new degree of control over the optical properties and relative positions of nanoparticles, selected almost solely by the sequence of DNA. AgN-DNA are promising chemical and biochemical sensors due to the sensitivity of their fluorescence to local environment. However, the mechanisms behind many sensing schemes are not understood, and the nature of the excited state of the silver cluster itself remains unknown. To probe the fluorescence mechanisms of AgN-DNA, we investigate the behavior of purified solutions of these clusters in various solvents. We find that standard models for fluorophore solvatochromism, including the Lippert-Mataga model, do not describe AgN-DNA fluorescence because such models neglect specific interactions between the cluster and surrounding solvent molecules. Fluorescence colors are well-modeled by Mie-Gans theory, suggesting that the local dielectric environment of the cluster does play a role in fluorescence, although additional specific solvent interactions and cluster shape changes may also determine fluorescence color and intensity. These results suggest that AgN-DNA may be sensitive to changes in local dielectric environment on nanometer length scales and may also act as sensors for small molecules with affinity for DNA.

Structural and electronic properties Te62+ and Te82+: A DFT study

NASA Astrophysics Data System (ADS)

Sharma, Tamanna; Tamboli, Rohit; Kanhere, D. G.; Sharma, Raman

2018-05-01

Structural and electronic properties of Tellurium cluster (Ten) and their cations (Ten2+) (n = 6, 8) have been studied theoretically using VASP within generalized gradient approximation. Ground state geometries and higher energy isomers of these clusters have been examined on the basis of total free energy calculations. Lowest energy isomers of neutral clusters are ring like structures whereas the lowest energy isomers of cations are polyhedral cages. HOMO-LUMO gap in cationic clusters is small compared to its neutral clusters. Removal of two electrons from the neutral cluster raises the free energy. Analysis of free energy, HOMO-LUMO gap and density of states (DOS) show that neutral cluster are more stable than their cations.

Stellar Collisions and Blue Straggler Stars in Dense Globular Clusters

NASA Astrophysics Data System (ADS)

Chatterjee, Sourav; Rasio, Frederic A.; Sills, Alison; Glebbeek, Evert

2013-11-01

Blue straggler stars (BSSs) are abundantly observed in all Galactic globular clusters (GGCs) where data exist. However, observations alone cannot reveal the relative importance of various formation channels or the typical formation times for this well-studied population of anomalous stars. Using a state-of-the-art Hénon-type Monte Carlo code that includes all relevant physical processes, we create 128 models with properties typical of the observed GGCs. These models include realistic numbers of single and binary stars, use observationally motivated initial conditions, and span large ranges in central density, concentration, binary fraction, and mass. Their properties can be directly compared with those of observed GGCs. We can easily identify the BSSs in our models and determine their formation channels and birth times. We find that for central densities above ~103 M ⊙ pc-3, the dominant formation channel is stellar collisions, while for lower density clusters, mass transfer in binaries provides a significant contribution (up to 60% in our models). The majority of these collisions are binary-mediated, occurring during three-body and four-body interactions. As a result, a strong correlation between the specific frequency of BSSs and the binary fraction in a cluster can be seen in our models. We find that the number of BSSs in the core shows only a weak correlation with the collision rate estimator Γ traditionally used by observers, in agreement with the latest Hubble Space Telescope Advanced Camera for Surveys data. Using an idealized "full mixing" prescription for collision products, our models indicate that the BSSs observed today may have formed several Gyr ago. However, denser clusters tend to have younger (~1 Gyr) BSSs.

Quenched Large Deviations for Simple Random Walks on Percolation Clusters Including Long-Range Correlations

NASA Astrophysics Data System (ADS)

Berger, Noam; Mukherjee, Chiranjib; Okamura, Kazuki

2018-03-01

We prove a quenched large deviation principle (LDP) for a simple random walk on a supercritical percolation cluster (SRWPC) on {Z^d} ({d ≥ 2}). The models under interest include classical Bernoulli bond and site percolation as well as models that exhibit long range correlations, like the random cluster model, the random interlacement and the vacant set of random interlacements (for {d ≥ 3}) and the level sets of the Gaussian free field ({d≥ 3}). Inspired by the methods developed by Kosygina et al. (Commun Pure Appl Math 59:1489-1521, 2006) for proving quenched LDP for elliptic diffusions with a random drift, and by Yilmaz (Commun Pure Appl Math 62(8):1033-1075, 2009) and Rosenbluth (Quenched large deviations for multidimensional random walks in a random environment: a variational formula. Ph.D. thesis, NYU, arXiv:0804.1444v1) for similar results regarding elliptic random walks in random environment, we take the point of view of the moving particle and prove a large deviation principle for the quenched distribution of the pair empirical measures of the environment Markov chain in the non-elliptic case of SRWPC. Via a contraction principle, this reduces easily to a quenched LDP for the distribution of the mean velocity of the random walk and both rate functions admit explicit variational formulas. The main difficulty in our set up lies in the inherent non-ellipticity as well as the lack of translation-invariance stemming from conditioning on the fact that the origin belongs to the infinite cluster. We develop a unifying approach for proving quenched large deviations for SRWPC based on exploiting coercivity properties of the relative entropies in the context of convex variational analysis, combined with input from ergodic theory and invoking geometric properties of the supercritical percolation cluster.

Quenched Large Deviations for Simple Random Walks on Percolation Clusters Including Long-Range Correlations

NASA Astrophysics Data System (ADS)

Berger, Noam; Mukherjee, Chiranjib; Okamura, Kazuki

2017-12-01

We prove a quenched large deviation principle (LDP) for a simple random walk on a supercritical percolation cluster (SRWPC) on {Z^d} ({d ≥ 2} ). The models under interest include classical Bernoulli bond and site percolation as well as models that exhibit long range correlations, like the random cluster model, the random interlacement and the vacant set of random interlacements (for {d ≥ 3} ) and the level sets of the Gaussian free field ({d≥ 3} ). Inspired by the methods developed by Kosygina et al. (Commun Pure Appl Math 59:1489-1521, 2006) for proving quenched LDP for elliptic diffusions with a random drift, and by Yilmaz (Commun Pure Appl Math 62(8):1033-1075, 2009) and Rosenbluth (Quenched large deviations for multidimensional random walks in a random environment: a variational formula. Ph.D. thesis, NYU, arXiv:0804.1444v1) for similar results regarding elliptic random walks in random environment, we take the point of view of the moving particle and prove a large deviation principle for the quenched distribution of the pair empirical measures of the environment Markov chain in the non-elliptic case of SRWPC. Via a contraction principle, this reduces easily to a quenched LDP for the distribution of the mean velocity of the random walk and both rate functions admit explicit variational formulas. The main difficulty in our set up lies in the inherent non-ellipticity as well as the lack of translation-invariance stemming from conditioning on the fact that the origin belongs to the infinite cluster. We develop a unifying approach for proving quenched large deviations for SRWPC based on exploiting coercivity properties of the relative entropies in the context of convex variational analysis, combined with input from ergodic theory and invoking geometric properties of the supercritical percolation cluster.

Revisiting Scaling Relations for Giant Radio Halos in Galaxy Clusters

NASA Technical Reports Server (NTRS)

Cassano, R.; Ettori, S.; Brunetti, G.; Giacintucci, S.; Pratt, G. W.; Venturi, T.; Kale, R.; Dolag, K.; Markevitch, Maxim L.

2013-01-01

Many galaxy clusters host megaparsec-scale radio halos, generated by ultrarelativistic electrons in the magnetized intracluster medium. Correlations between the synchrotron power of radio halos and the thermal properties of the hosting clusters were established in the last decade, including the connection between the presence of a halo and cluster mergers. The X-ray luminosity and redshift-limited Extended GMRT Radio Halo Survey provides a rich and unique dataset for statistical studies of the halos. We uniformly analyze the radio and X-ray data for the GMRT cluster sample, and use the new Planck Sunyaev-Zel'dovich (SZ) catalog to revisit the correlations between the power of radio halos and the thermal properties of galaxy clusters. We find that the radio power at 1.4 GHz scales with the cluster X-ray (0.1-2.4 keV) luminosity computed within R(sub 500) as P(sub 1.4) approx. L(2.1+/-0.2) - 500). Our bigger and more homogenous sample confirms that the X-ray luminous (L(sub 500) > 5 × 10(exp 44) erg/s)) clusters branch into two populations-radio halos lie on the correlation, while clusters without radio halos have their radio upper limits well below that correlation. This bimodality remains if we excise cool cores from the X-ray luminosities. We also find that P(sub 1.4) scales with the cluster integrated SZ signal within R(sub 500), measured by Planck, as P(sub 1.4) approx. Y(2.05+/-0.28) - 500), in line with previous findings. However, contrary to previous studies that were limited by incompleteness and small sample size, we find that "SZ-luminous" Y(sub 500) > 6×10(exp -5) Mpc(exp 2) clusters show a bimodal behavior for the presence of radio halos, similar to that in the radio-X-ray diagram. Bimodality of both correlations can be traced to clusters dynamics, with radio halos found exclusively in merging clusters. These results confirm the key role of mergers for the origin of giant radio halos, suggesting that they trigger the relativistic particle acceleration.

Electronic structure, stability and magnetic properties of small M1-4(M = Fe, Co, Ni) clusters encapsulated inside a (BN)48 cage

NASA Astrophysics Data System (ADS)

Liang, Wenjuan; Jia, Jianfeng; Lv, Jin; Wu, Haishun

2015-02-01

The geometrical structure and magnetic properties of M1-4(M = Fe, Co and Ni) clusters within a (BN)48 cage were calculated at the BPW91/LanL2DZ level. The small M1-4 clusters generally prefer an off-centered position near the hexagonal rings in the (BN)48 cages. The (BN)48 cages can increase the stability of these small magnetic clusters while protecting the magnetic nature of M and M2 clusters.

Electronic structure, stability and magnetic properties of small M1-2Cr (M = Fe, Co, and Ni) alloy encapsulated inside a (BN)48 cage

NASA Astrophysics Data System (ADS)

Liang, Wenjuan; Jia, Jianfeng; Lv, Jin; Wu, Haishun

2015-09-01

The geometrical structure and magnetic properties of M1-2Cr (M = Fe, Co, and Ni) alloy clusters inside a (BN)48 cage were calculated at the BPW91/LANL2DZ level of theory. The doping with Cr significantly changed the magnetic properties of the transition-metal clusters. When M1-2Cr alloys were placed inside a (BN)48 cage, the alloy clusters interacted strongly with the cage, and the M1-2Cr@(BN)48 clusters showed high stability. Moreover, Cr-doped magnetic metal clusters preferably occupied positions off-center and near the hexagonal rings of (BN)48 cages. Thus, the (BN)48 cages can be used to increase the stability of M1-2Cr alloys, and retain their magnetic nature, except for CoCr and Ni2Cr clusters.

Thermodynamic properties of small aggregates of rare-gas atoms

NASA Technical Reports Server (NTRS)

Etters, R. D.; Kaelberer, J.

1975-01-01

The present work reports on the equilibrium thermodynamic properties of small clusters of xenon, krypton, and argon atoms, determined from a biased random-walk Monte Carlo procedure. Cluster sizes ranged from 3 to 13 atoms. Each cluster was found to have an abrupt liquid-gas phase transition at a temperature much less than for the bulk material. An abrupt solid-liquid transition is observed for thirteen- and eleven-particle clusters. For cluster sizes smaller than 11, a gradual transition from solid to liquid occurred over a fairly broad range of temperatures. Distribution of number of bond lengths as a function of bond length was calculated for several systems at various temperatures. The effects of box boundary conditions are discussed. Results show the importance of a correct description of boundary conditions. A surprising result is the slow rate at which system properties approach bulk behavior as cluster size is increased.

The Grism Lens-Amplified Survey from Space (GLASS). VIII. The Influence of the Cluster Properties on H α Emitter Galaxies at 0.3 < z < 0.7

DOE PAGES

Vulcani, Benedetta; Treu, Tommaso; Nipoti, Carlo; ...

2017-03-10

In exploiting the data of the Grism Lens-Amplified Survey from Space (GLASS), we characterize the spatial distribution of star formation in 76 highly active star-forming galaxies in 10 clusters atmore » $$0.3\\lt z\\lt 0.7$$. All of these galaxies are likely restricted to first infall. We contrast the properties of field and cluster galaxies, in a companion paper, whereas here we correlate the properties of Hα emitters to a number of tracers of the cluster environment to investigate its role in driving galaxy transformations. Hα emitters are found in the clusters out to 0.5 virial radii, the maximum radius covered by GLASS. The peak of the Hα emission is offset with respect to the peak of the UV continuum. We also decompose these offsets into a radial and a tangential component. The radial component points away from the cluster center in 60% of the cases, with 95% confidence. The decompositions agree with cosmological simulations; that is, the Hα emission offset correlates with galaxy velocity and ram-pressure stripping signatures. Furthermore, trends between Hα emitter properties and surface mass density distributions and X-ray emissions emerge only for unrelaxed clusters. The lack of strong correlations with the global environment does not allow us to identify a unique environmental effect originating from the cluster center. In contrast, correlations between Hα morphology and local number density emerge. We conclude that local effects, uncorrelated to the cluster-centric radius, play a more important role in shaping galaxy properties.« less

The Grism Lens-Amplified Survey from Space (GLASS). VIII. The Influence of the Cluster Properties on H α Emitter Galaxies at 0.3 < z < 0.7

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vulcani, Benedetta; Treu, Tommaso; Nipoti, Carlo

In exploiting the data of the Grism Lens-Amplified Survey from Space (GLASS), we characterize the spatial distribution of star formation in 76 highly active star-forming galaxies in 10 clusters atmore » $$0.3\\lt z\\lt 0.7$$. All of these galaxies are likely restricted to first infall. We contrast the properties of field and cluster galaxies, in a companion paper, whereas here we correlate the properties of Hα emitters to a number of tracers of the cluster environment to investigate its role in driving galaxy transformations. Hα emitters are found in the clusters out to 0.5 virial radii, the maximum radius covered by GLASS. The peak of the Hα emission is offset with respect to the peak of the UV continuum. We also decompose these offsets into a radial and a tangential component. The radial component points away from the cluster center in 60% of the cases, with 95% confidence. The decompositions agree with cosmological simulations; that is, the Hα emission offset correlates with galaxy velocity and ram-pressure stripping signatures. Furthermore, trends between Hα emitter properties and surface mass density distributions and X-ray emissions emerge only for unrelaxed clusters. The lack of strong correlations with the global environment does not allow us to identify a unique environmental effect originating from the cluster center. In contrast, correlations between Hα morphology and local number density emerge. We conclude that local effects, uncorrelated to the cluster-centric radius, play a more important role in shaping galaxy properties.« less

Suppressed star formation by a merging cluster system

DOE PAGES

Mansheim, A. S.; Lemaux, B. C.; Tomczak, A. R.; ...

2017-03-24

We examine the effects of an impending cluster merger on galaxies in the large scale structure (LSS) RX J0910 at z =1.105. Using multi-wavelength data, including 102 spectral members drawn from the Observations of Redshift Evolution in Large Scale Environments (ORELSE) survey and precise photometric redshifts, we calculate star formation rates and map the specific star formation rate density of the LSS galaxies. These analyses along with an investigation of the color-magnitude properties of LSS galaxies indicate lower levels of star formation activity in the region between the merging clusters relative to the outskirts of the system. We suggest thatmore » gravitational tidal forces due to the potential of the merging halos may be the physical mechanism responsible for the observed suppression of star formation in galaxies caught between the merging clusters.« less

Comparisons of non-Gaussian statistical models in DNA methylation analysis.

PubMed

Ma, Zhanyu; Teschendorff, Andrew E; Yu, Hong; Taghia, Jalil; Guo, Jun

2014-06-16

As a key regulatory mechanism of gene expression, DNA methylation patterns are widely altered in many complex genetic diseases, including cancer. DNA methylation is naturally quantified by bounded support data; therefore, it is non-Gaussian distributed. In order to capture such properties, we introduce some non-Gaussian statistical models to perform dimension reduction on DNA methylation data. Afterwards, non-Gaussian statistical model-based unsupervised clustering strategies are applied to cluster the data. Comparisons and analysis of different dimension reduction strategies and unsupervised clustering methods are presented. Experimental results show that the non-Gaussian statistical model-based methods are superior to the conventional Gaussian distribution-based method. They are meaningful tools for DNA methylation analysis. Moreover, among several non-Gaussian methods, the one that captures the bounded nature of DNA methylation data reveals the best clustering performance.

Comparisons of Non-Gaussian Statistical Models in DNA Methylation Analysis

PubMed Central

Ma, Zhanyu; Teschendorff, Andrew E.; Yu, Hong; Taghia, Jalil; Guo, Jun

2014-01-01

As a key regulatory mechanism of gene expression, DNA methylation patterns are widely altered in many complex genetic diseases, including cancer. DNA methylation is naturally quantified by bounded support data; therefore, it is non-Gaussian distributed. In order to capture such properties, we introduce some non-Gaussian statistical models to perform dimension reduction on DNA methylation data. Afterwards, non-Gaussian statistical model-based unsupervised clustering strategies are applied to cluster the data. Comparisons and analysis of different dimension reduction strategies and unsupervised clustering methods are presented. Experimental results show that the non-Gaussian statistical model-based methods are superior to the conventional Gaussian distribution-based method. They are meaningful tools for DNA methylation analysis. Moreover, among several non-Gaussian methods, the one that captures the bounded nature of DNA methylation data reveals the best clustering performance. PMID:24937687

Ground-State Properties of Unitary Bosons: From Clusters to Matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carlson, J.; Gandolfi, S.; van Kolck, U.

The properties of cold Bose gases at unitarity have been extensively investigated in the last few years both theoretically and experimentally. In this paper we use a family of interactions tuned to two-body unitarity and very weak three-body binding to demonstrate the universal properties of both clusters and matter. We determine the universal properties of finite clusters up to 60 particles and, for the first time, explicitly demonstrate the saturation of energy and density with particle number and compare with bulk properties. At saturation in the bulk we determine the energy, density, two- and three-body contacts, and the condensate fraction.more » We find that uniform matter is more bound than three-body clusters by nearly 2 orders of magnitude, the two-body contact is very large in absolute terms, and yet the condensate fraction is also very large, greater than 90%. Finally, equilibrium properties of these systems may be experimentally accessible through rapid quenching of weakly interacting boson superfluids.« less

Ground-State Properties of Unitary Bosons: From Clusters to Matter

DOE PAGES

Carlson, J.; Gandolfi, S.; van Kolck, U.; ...

2017-11-29

The properties of cold Bose gases at unitarity have been extensively investigated in the last few years both theoretically and experimentally. In this paper we use a family of interactions tuned to two-body unitarity and very weak three-body binding to demonstrate the universal properties of both clusters and matter. We determine the universal properties of finite clusters up to 60 particles and, for the first time, explicitly demonstrate the saturation of energy and density with particle number and compare with bulk properties. At saturation in the bulk we determine the energy, density, two- and three-body contacts, and the condensate fraction.more » We find that uniform matter is more bound than three-body clusters by nearly 2 orders of magnitude, the two-body contact is very large in absolute terms, and yet the condensate fraction is also very large, greater than 90%. Finally, equilibrium properties of these systems may be experimentally accessible through rapid quenching of weakly interacting boson superfluids.« less

Studies of the evolution of the x ray emission of clusters of galaxies

NASA Technical Reports Server (NTRS)

Henry, J. Patrick

1990-01-01

The x ray luminosity function of clusters of galaxies was determined at different cosmic epoches using data from the Einstein Observatory Extended Medium Survey. The sample consisted of 67 x ray selected clusters that were grouped into three redshift shells. Evolution was detected in the x ray properties of clusters. The present volume density of high luminosity clusters was found to be greater than it was in the past. This result is the first convincing evidence for evolution in the x ray properties of clusters. Investigations into the constraints provided by these data on various Cold Dark Matter models are underway.

Ab initio calculations of optical properties of silver clusters: cross-over from molecular to nanoscale behavior

NASA Astrophysics Data System (ADS)

Titantah, John T.; Karttunen, Mikko

2016-05-01

Electronic and optical properties of silver clusters were calculated using two different ab initio approaches: (1) based on all-electron full-potential linearized-augmented plane-wave method and (2) local basis function pseudopotential approach. Agreement is found between the two methods for small and intermediate sized clusters for which the former method is limited due to its all-electron formulation. The latter, due to non-periodic boundary conditions, is the more natural approach to simulate small clusters. The effect of cluster size is then explored using the local basis function approach. We find that as the cluster size increases, the electronic structure undergoes a transition from molecular behavior to nanoparticle behavior at a cluster size of 140 atoms (diameter ~1.7 nm). Above this cluster size the step-like electronic structure, evident as several features in the imaginary part of the polarizability of all clusters smaller than Ag147, gives way to a dominant plasmon peak localized at wavelengths 350 nm ≤ λ ≤ 600 nm. It is, thus, at this length-scale that the conduction electrons' collective oscillations that are responsible for plasmonic resonances begin to dominate the opto-electronic properties of silver nanoclusters.

A NEW CENSUS OF THE VARIABLE STAR POPULATION IN THE GLOBULAR CLUSTER NGC 2419

DOE Office of Scientific and Technical Information (OSTI.GOV)

Di Criscienzo, M.; Greco, C.; Ripepi, V.

We present B, V, and I CCD light curves for 101 variable stars belonging to the globular cluster NGC 2419, 60 of which are new discoveries, based on data sets obtained at the Telescopio Nazionale Galileo, the Subaru telescope, and the Hubble Space Telescope. The sample includes 75 RR Lyrae stars (38 RRab, 36 RRc, and one RRd), one Population II Cepheid, 12 SX Phoenicis variables, two {delta} Scuti stars, three binary systems, five long-period variables, and three variables of uncertain classification. The pulsation properties of the RR Lyrae variables are close to those of Oosterhoff type II clusters, consistentmore » with the low metal abundance and the cluster horizontal branch morphology, disfavoring (but not totally ruling out) an extragalactic hypothesis for the origin of NGC 2419. The observed properties of RR Lyrae and SX Phoenicis stars are used to estimate the cluster reddening and distance, using a number of different methods. Our final value is {mu}{sub 0} (NGC 2419) = 19.71 {+-} 0.08 mag (D = 87.5 {+-} 3.3 kpc), with E(B - V) = 0.08 {+-} 0.01 mag, [Fe/H] = -2.1 dex on the Zinn and West metallicity scale, and a value of M{sub V} that sets {mu}{sub 0} (LMC) = 18.52 mag. This value is in good agreement with the most recent literature estimates of the distance to NGC 2419.« less

Modulating STDP Balance Impacts the Dendritic Mosaic

PubMed Central

Iannella, Nicolangelo; Launey, Thomas

2017-01-01

The ability for cortical neurons to adapt their input/output characteristics and information processing capabilities ultimately relies on the interplay between synaptic plasticity, synapse location, and the nonlinear properties of the dendrite. Collectively, they shape both the strengths and spatial arrangements of convergent afferent inputs to neuronal dendrites. Recent experimental and theoretical studies support a clustered plasticity model, a view that synaptic plasticity promotes the formation of clusters or hotspots of synapses sharing similar properties. We have previously shown that spike timing-dependent plasticity (STDP) can lead to synaptic efficacies being arranged into spatially segregated clusters. This effectively partitions the dendritic tree into a tessellated imprint which we have called a dendritic mosaic. Here, using a biophysically detailed neuron model of a reconstructed layer 2/3 pyramidal cell and STDP learning, we investigated the impact of altered STDP balance on forming such a spatial organization. We show that cluster formation and extend depend on several factors, including the balance between potentiation and depression, the afferents' mean firing rate and crucially on the dendritic morphology. We find that STDP balance has an important role to play for this emergent mode of spatial organization since any imbalances lead to severe degradation- and in some case even destruction- of the mosaic. Our model suggests that, over a broad range of of STDP parameters, synaptic plasticity shapes the spatial arrangement of synapses, favoring the formation of clustered efficacy engrams. PMID:28649195

Benchmarking the Fundamental Electronic Properties of small TiO 2 Nanoclusters by GW and Coupled Cluster Theory Calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berardo, Enrico; Kaplan, Ferdinand; Bhaskaran-Nair, Kiran

We study the vertical ionisation potential, electron affinity, fundamental gap and exciton binding energy values of small bare and hydroxylated TiO 2 nanoclusters to understand how the excited state properties change as a function of size and hydroxylation. In addition, we have employed a range of many-body methods; including G 0 W 0, qs GW, EA/IP-EOM-CCSD and DFT (B3LYP, PBE), to compare the performance and predictions of the different classes of methods. We demonstrate that for bare (i.e. non-hydroxylated) clusters all many-body methods predict the same trend with cluster size. The highest occupied and lowest unoccupied DFT orbitals follow themore » same trends as the electron affinity and ionisation potentials predicted by the many-body methods but are generally far too shallow and deep respectively in absolute terms. In contrast, the ΔDFT method is found to yield values in the correct energy window. However, its predictions depend on the functional used and do not necessarily follow trends based on the many-body methods. The effect of hydroxylation of the clusters is to open up both the optical and fundamental gap. In conclusion, a simple microscopic explanation for the observed trends with cluster size and upon hydroxylation is proposed in terms of the Madelung onsite potential.« less

Benchmarking the Fundamental Electronic Properties of small TiO 2 Nanoclusters by GW and Coupled Cluster Theory Calculations

DOE PAGES

Berardo, Enrico; Kaplan, Ferdinand; Bhaskaran-Nair, Kiran; ...

2017-06-19

We study the vertical ionisation potential, electron affinity, fundamental gap and exciton binding energy values of small bare and hydroxylated TiO 2 nanoclusters to understand how the excited state properties change as a function of size and hydroxylation. In addition, we have employed a range of many-body methods; including G 0 W 0, qs GW, EA/IP-EOM-CCSD and DFT (B3LYP, PBE), to compare the performance and predictions of the different classes of methods. We demonstrate that for bare (i.e. non-hydroxylated) clusters all many-body methods predict the same trend with cluster size. The highest occupied and lowest unoccupied DFT orbitals follow themore » same trends as the electron affinity and ionisation potentials predicted by the many-body methods but are generally far too shallow and deep respectively in absolute terms. In contrast, the ΔDFT method is found to yield values in the correct energy window. However, its predictions depend on the functional used and do not necessarily follow trends based on the many-body methods. The effect of hydroxylation of the clusters is to open up both the optical and fundamental gap. In conclusion, a simple microscopic explanation for the observed trends with cluster size and upon hydroxylation is proposed in terms of the Madelung onsite potential.« less

Origins of ultra-diffuse galaxies in the Coma cluster - II. Constraints from their stellar populations

NASA Astrophysics Data System (ADS)

Ferré-Mateu, Anna; Alabi, Adebusola; Forbes, Duncan A.; Romanowsky, Aaron J.; Brodie, Jean; Pandya, Viraj; Martín-Navarro, Ignacio; Bellstedt, Sabine; Wasserman, Asher; Stone, Maria B.; Okabe, Nobuhiro

2018-06-01

In this second paper of the series we study, with new Keck/DEIMOS spectra, the stellar populations of seven spectroscopically confirmed ultra-diffuse galaxies (UDGs) in the Coma cluster. We find intermediate to old ages (˜ 7 Gyr), low metallicities ([Z/H]˜ - 0.7 dex) and mostly super-solar abundance patterns ([Mg/Fe] ˜ 0.13 dex). These properties are similar to those of low-luminosity (dwarf) galaxies inhabiting the same area in the cluster and are mostly consistent with being the continuity of the stellar mass scaling relations of more massive galaxies. These UDGs' star formation histories imply a relatively recent infall into the Coma cluster, consistent with the theoretical predictions for a dwarf-like origin. However, considering the scatter in the resulting properties and including other UDGs in Coma, together with the results from the velocity phase-space study of the Paper I in this series, a mixed-bag of origins is needed to explain the nature of all UDGs. Our results thus reinforce a scenario in which many UDGs are field dwarfs that become quenched through their later infall onto cluster environments, whereas some UDGs could be be genuine primordial galaxies that failed to develop due to an early quenching phase. The unknown proportion of dwarf-like to primordial-like UDGs leaves the enigma of the nature of UDGs still open.

Whole-genome sequencing of Aspergillus tubingensis G131 and overview of its secondary metabolism potential.

PubMed

Choque, Elodie; Klopp, Christophe; Valiere, Sophie; Raynal, José; Mathieu, Florence

2018-03-15

Black Aspergilli represent one of the most important fungal resources of primary and secondary metabolites for biotechnological industry. Having several black Aspergilli sequenced genomes should allow targeting the production of certain metabolites with bioactive properties. In this study, we report the draft genome of a black Aspergilli, A. tubingensis G131, isolated from a French Mediterranean vineyard. This 35 Mb genome includes 10,994 predicted genes. A genomic-based discovery identifies 80 secondary metabolites biosynthetic gene clusters. Genomic sequences of these clusters were blasted on 3 chosen black Aspergilli genomes: A. tubingensis CBS 134.48, A. niger CBS 513.88 and A. kawachii IFO 4308. This comparison highlights different levels of clusters conservation between the four strains. It also allows identifying seven unique clusters in A. tubingensis G131. Moreover, the putative secondary metabolites clusters for asperazine and naphtho-gamma-pyrones production were proposed based on this genomic analysis. Key biosynthetic genes required for the production of 2 mycotoxins, ochratoxin A and fumonisin, are absent from this draft genome. Even if intergenic sequences of these mycotoxins biosynthetic pathways are present, this could not lead to the production of those mycotoxins by A. tubingensis G131. Functional and bioinformatics analyses of A. tubingensis G131 genome highlight its potential for metabolites production in particular for TAN-1612, asperazine and naphtho-gamma-pyrones presenting antioxidant, anticancer or antibiotic properties.

Thermodynamics and proton activities of protic ionic liquids with quantum cluster equilibrium theory

NASA Astrophysics Data System (ADS)

Ingenmey, Johannes; von Domaros, Michael; Perlt, Eva; Verevkin, Sergey P.; Kirchner, Barbara

2018-05-01

We applied the binary Quantum Cluster Equilibrium (bQCE) method to a number of alkylammonium-based protic ionic liquids in order to predict boiling points, vaporization enthalpies, and proton activities. The theory combines statistical thermodynamics of van-der-Waals-type clusters with ab initio quantum chemistry and yields the partition functions (and associated thermodynamic potentials) of binary mixtures over a wide range of thermodynamic phase points. Unlike conventional cluster approaches that are limited to the prediction of thermodynamic properties, dissociation reactions can be effortlessly included into the bQCE formalism, giving access to ionicities, as well. The method is open to quantum chemical methods at any level of theory, but combination with low-cost composite density functional theory methods and the proposed systematic approach to generate cluster sets provides a computationally inexpensive and mostly parameter-free way to predict such properties at good-to-excellent accuracy. Boiling points can be predicted within an accuracy of 50 K, reaching excellent accuracy for ethylammonium nitrate. Vaporization enthalpies are predicted within an accuracy of 20 kJ mol-1 and can be systematically interpreted on a molecular level. We present the first theoretical approach to predict proton activities in protic ionic liquids, with results fitting well into the experimentally observed correlation. Furthermore, enthalpies of vaporization were measured experimentally for some alkylammonium nitrates and an excellent linear correlation with vaporization enthalpies of their respective parent amines is observed.

Droplet localization in the random XXZ model and its manifestations

NASA Astrophysics Data System (ADS)

Elgart, A.; Klein, A.; Stolz, G.

2018-01-01

We examine many-body localization properties for the eigenstates that lie in the droplet sector of the random-field spin- \\frac 1 2 XXZ chain. These states satisfy a basic single cluster localization property (SCLP), derived in Elgart et al (2018 J. Funct. Anal. (in press)). This leads to many consequences, including dynamical exponential clustering, non-spreading of information under the time evolution, and a zero velocity Lieb-Robinson bound. Since SCLP is only applicable to the droplet sector, our definitions and proofs do not rely on knowledge of the spectral and dynamical characteristics of the model outside this regime. Rather, to allow for a possible mobility transition, we adapt the notion of restricting the Hamiltonian to an energy window from the single particle setting to the many body context.

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

PubMed Central

2012-01-01

A key metric to assess molecular docking remains ligand enrichment against challenging decoys. Whereas the directory of useful decoys (DUD) has been widely used, clear areas for optimization have emerged. Here we describe an improved benchmarking set that includes more diverse targets such as GPCRs and ion channels, totaling 102 proteins with 22886 clustered ligands drawn from ChEMBL, each with 50 property-matched decoys drawn from ZINC. To ensure chemotype diversity, we cluster each target’s ligands by their Bemis–Murcko atomic frameworks. We add net charge to the matched physicochemical properties and include only the most dissimilar decoys, by topology, from the ligands. An online automated tool (http://decoys.docking.org) generates these improved matched decoys for user-supplied ligands. We test this data set by docking all 102 targets, using the results to improve the balance between ligand desolvation and electrostatics in DOCK 3.6. The complete DUD-E benchmarking set is freely available at http://dude.docking.org. PMID:22716043

Transcriptional Regulation, Metal Binding Properties and Structure of Pden1597, an Unusual Zinc Transport Protein from Paracoccus denitrificans*

PubMed Central

Handali, Melody; Neupane, Durga P.; Roychowdhury, Hridindu; Yukl, Erik T.

2015-01-01

ATP-binding cassette (ABC) transporters of the cluster 9 family are ubiquitous among bacteria and essential for acquiring Zn2+ and Mn2+ from the environment or, in the case of pathogens, from the host. These rely on a substrate-binding protein (SBP) to coordinate the relevant metal with high affinity and specificity and subsequently release it to a membrane permease for translocation into the cytoplasm. Although a number of cluster 9 SBP structures have been determined, the structural attributes conferring Zn2+ or Mn2+ specificity remain ambiguous. Here we describe the gene expression profile, in vitro metal binding properties, and crystal structure of a new cluster 9 SBP from Paracoccus denitrificans we have called AztC. Although all of our results strongly indicate Zn2+ over Mn2+ specificity, the Zn2+ ion is coordinated by a conserved Asp residue only observed to date as a metal ligand in Mn2+-specific SBPs. The unusual sequence properties of this protein are shared among close homologues, including members from the human pathogens Klebsiella pneumonia and Enterobacter aerogenes, and would seem to suggest a subclass of Zn2+-specific transporters among the cluster 9 family. In any case, the unusual coordination environment of AztC expands the already considerable range of those available to Zn2+-specific SBPs and highlights the presence of a His-rich loop as the most reliable indicator of Zn2+ specificity. PMID:25787075

Transcriptional regulation, metal binding properties and structure of Pden1597, an unusual zinc transport protein from Paracoccus denitrificans

DOE PAGES

Handali, Melody; Neupane, Durga P.; Roychowdhury, Hridindu; ...

2015-03-18

Here, ATP-binding cassette (ABC) transporters of the cluster 9 family are ubiquitous among bacteria and essential for acquiring Zn 2+ and Mn 2+ from the environment or, in the case of pathogens, from the host. These rely on a substrate-binding protein (SBP) to coordinate the relevant metal with high affinity and specificity and subsequently release it to a membrane permease for translocation into the cytoplasm. Although a number of cluster 9 SBP structures have been determined, the structural attributes conferring Zn 2+ or Mn 2+ specificity remain ambiguous. Here we describe the gene expression profile, in vitro metal binding properties,more » and crystal structure of a new cluster 9 SBP from Paracoccus denitrificans we have called AztC. Although all of our results strongly indicate Zn 2+ over Mn 2+ specificity, the Zn 2+ ion is coordinated by a conserved Asp residue only observed to date as a metal ligand in Mn 2+-specific SBPs. The unusual sequence properties of this protein are shared among close homologues, including members from the human pathogens Klebsiella pneumonia and Enterobacter aerogenes, and would seem to suggest a subclass of Zn 2+-specific transporters among the cluster 9 family. In any case, the unusual coordination environment of AztC expands the already considerable range of those available to Zn 2+-specific SBPs and highlights the presence of a His-rich loop as the most reliable indicator of Zn 2+ specificity.« less

Characterizing the degree of convective clustering using radar reflectivity and its application to evaluating model simulations

NASA Astrophysics Data System (ADS)

Cheng, W. Y.; Kim, D.; Rowe, A.; Park, S.

2017-12-01

Despite the impact of mesoscale convective organization on the properties of convection (e.g., mixing between updrafts and environment), parameterizing the degree of convective organization has only recently been attempted in cumulus parameterization schemes (e.g., Unified Convection Scheme UNICON). Additionally, challenges remain in determining the degree of convective organization from observations and in comparing directly with the organization metrics in model simulations. This study addresses the need to objectively quantify the degree of mesoscale convective organization using high quality S-PolKa radar data from the DYNAMO field campaign. One of the most noticeable aspects of mesoscale convective organization in radar data is the degree of convective clustering, which can be characterized by the number and size distribution of convective echoes and the distance between them. We propose a method of defining contiguous convective echoes (CCEs) using precipitating convective echoes identified by a rain type classification algorithm. Two classification algorithms, Steiner et al. (1995) and Powell et al. (2016), are tested and evaluated against high-resolution WRF simulations to determine which method better represents the degree of convective clustering. Our results suggest that the CCEs based on Powell et al.'s algorithm better represent the dynamical properties of the convective updrafts and thus provide the basis of a metric for convective organization. Furthermore, through a comparison with the observational data, the WRF simulations driven by the DYNAMO large-scale forcing, similarly applied to UNICON Single Column Model simulations, will allow us to evaluate the ability of both WRF and UNICON to simulate convective clustering. This evaluation is based on the physical processes that are explicitly represented in WRF and UNICON, including the mechanisms leading to convective clustering, and the feedback to the convective properties.

Systematic detection and classification of earthquake clusters in Italy

NASA Astrophysics Data System (ADS)

Poli, P.; Ben-Zion, Y.; Zaliapin, I. V.

2017-12-01

We perform a systematic analysis of spatio-temporal clustering of 2007-2017 earthquakes in Italy with magnitudes m>3. The study employs the nearest-neighbor approach of Zaliapin and Ben-Zion [2013a, 2013b] with basic data-driven parameters. The results indicate that seismicity in Italy (an extensional tectonic regime) is dominated by clustered events, with smaller proportion of background events than in California. Evaluation of internal cluster properties allows separation of swarm-like from burst-like seismicity. This classification highlights a strong geographical coherence of cluster properties. Swarm-like seismicity are dominant in regions characterized by relatively slow deformation with possible elevated temperature and/or fluids (e.g. Alto Tiberina, Pollino), while burst-like seismicity are observed in crystalline tectonic regions (Alps and Calabrian Arc) and in Central Italy where moderate to large earthquakes are frequent (e.g. L'Aquila, Amatrice). To better assess the variation of seismicity style across Italy, we also perform a clustering analysis with region-specific parameters. This analysis highlights clear spatial changes of the threshold separating background and clustered seismicity, and permits better resolution of different clusters in specific geological regions. For example, a large proportion of repeaters is found in the Etna region as expected for volcanic-induced seismicity. A similar behavior is observed in the northern Apennines with high pore pressure associated with mantle degassing. The observed variations of earthquakes properties highlight shortcomings of practices using large-scale average seismic properties, and points to connections between seismicity and local properties of the lithosphere. The observations help to improve the understanding of the physics governing the occurrence of earthquakes in different regions.

High-Nuclearity Magnetic Clusters: Generalized Spin Hamiltonian and Its Use for the Calculation of the Energy Levels, Bulk Magnetic Properties, and Inelastic Neutron Scattering Spectra.

PubMed

Borrás-Almenar, J. J.; Clemente-Juan, J. M.; Coronado, E.; Tsukerblat, B. S.

1999-12-27

A general solution of the exchange problem in the high-nuclearity spin clusters (HNSC) containing arbitrary number of exchange-coupled centers and topology is developed. All constituent magnetic centers are supposed to possess well-isolated orbitally non-degenerate ground states so that the isotropic Heisenberg-Dirac-Van Vleck (HDVV) term is the leading part of the exchange spin Hamiltonian. Along with the HDVV term, we consider higher-order isotropic exchange terms (biquadratic exchange), as well as the anisotropic terms (anisotropic and antisymmetric exchange interactions and local single-ion anisotropies). All these terms are expressed as irreducible tensor operators (ITO). This allows us to take full advantage of the spin symmetry of the system. At the same time, we have also benefitted by taking into account the point group symmetry of the cluster, which allows us to work with symmetrized spin functions. This results in an additional reduction of the matrices to diagonalize. The approach developed here is accompanied by an efficient computational procedure that allows us to calculate the bulk magnetic properties (magnetic susceptibility, magnetization, and magnetic specific heat) as well as the spectroscopic properties of HNSC. Special attention is paid to calculate the magnetic excitations observed by inelastic neutron scattering (INS), their intensities, and their Q and temperature dependencies. This spectroscopic technique provides direct access to the energies and wave functions of the different spin states of the cluster; thus, it can be applied to spin clusters in order to obtain deep and detailed information on the nature of the magnetic exchange phenomenon. The general expression for the INS cross-section of spin clusters interacting by all kinds of exchange interactions, including also the single-ion zero-field splitting term, is derived for the first time. A closed-form expression is also derived for the particular case in which only the isotropic exchange interactions are involved. Finally this approach has been used to model the magnetic properties as well as the INS spectra of the polyoxometalate anion [Ni(9)(OH)(3)(H(2)O)(6)(HPO(4))(2)(PW(9)O(34))(3)](16)(-), which contains a central magnetic cluster formed by nine exchange-coupled Ni(II) ions surrounded by diamagnetic phosphotungstate ligands (PW(9)O(34))(9)(-).

Growth Mechanism of Cluster-Assembled Surfaces: From Submonolayer to Thin-Film Regime

NASA Astrophysics Data System (ADS)

Borghi, Francesca; Podestà, Alessandro; Piazzoni, Claudio; Milani, Paolo

2018-04-01

Nanostructured films obtained by assembling preformed atomic clusters are of strategic importance for a wide variety of applications. The deposition of clusters produced in the gas phase onto a substrate offers the possibility to control and engineer the structural and functional properties of the cluster-assembled films. To date, the microscopic mechanisms underlying the growth and structuring of cluster-assembled films are poorly understood, and, in particular, the transition from the submonolayer to the thin-film regime is experimentally unexplored. Here we report the systematic characterization by atomic force microscopy of the evolution of the structural properties of cluster-assembled films deposited by supersonic cluster beam deposition. As a paradigm of nanostructured systems, we focus our attention on cluster-assembled zirconia films, investigating the influence of the building block dimensions on the growth mechanisms and roughening of the thin films, following the growth process from the early stages of the submonolayer to the thin-film regime. Our results demonstrate that the growth dynamics in the submonolayer regime determines different morphological properties of the cluster-assembled thin film. The evolution of the roughness with the number of deposited clusters reproduces the growth exponent of the ballistic deposition in the 2 +1 model from the submonolayer to the thin-film regime.

Geometrical, electronic, and magnetic properties of CunFe (n=1-12) clusters: A density functional study

NASA Astrophysics Data System (ADS)

Ling, Wang; Dong, Die; Shi-Jian, Wang; Zheng-Quan, Zhao

2015-01-01

The geometrical, electronic, and magnetic properties of small CunFe (n=1-12) clusters have been investigated by using density functional method B3LYP and LanL2DZ basis set. The structural search reveals that Fe atoms in low-energy CunFe isomers tend to occupy the position with the maximum coordination number. The ground state CunFe clusters possess planar structure for n=2-5 and three-dimensional (3D) structure for n=6-12. The electronic properties of CunFe clusters are analyzed through the averaged binding energy, the second-order energy difference and HOMO-LUMO energy gap. It is found that the magic numbers of stability are 1, 3, 7 and 9 for the ground state CunFe clusters. The energy gap of Fe-encapsulated cage clusters is smaller than that of other configurations. The Cu5Fe and Cu7Fe clusters have a very large energy gap (>2.4 eV). The vertical ionization potential (VIP), electron affinity (EA) and photoelectron spectra are also calculated and simulated theoretically for all the ground-state clusters. The magnetic moment analyses for the ground-state CunFe clusters show that Fe atom can enhance the magnetic moment of the host cluster and carries most of the total magnetic moment.

Prediction of the Iron-Based Polynuclear Magnetic Superhalogens with Pseudohalogen CN as Ligands.

PubMed

Ding, Li-Ping; Shao, Peng; Lu, Cheng; Zhang, Fang-Hui; Liu, Yun; Mu, Qiang

2017-07-17

To explore stable polynuclear magnetic superhalogens, we perform an unbiased structure search for polynuclear iron-based systems based on pseudohalogen ligand CN using the CALYPSO method in conjunction with density functional theory. The superhalogen properties, magnetic properties, and thermodynamic stabilities of neutral and anionic Fe 2 (CN) 5 and Fe 3 (CN) 7 clusters are investigated. The results show that both of the clusters have superhalogen properties due to their electron affinities (EAs) and that vertical detachment energies (VDEs) are significantly larger than those of the chlorine element and their ligand CN. The distribution of the extra electron analysis indicates that the extra electron is aggregated mainly into pseudohalogen ligand CN units in Fe 2 (CN) 5 ¯ and Fe 3 (CN) 7 ¯ cluster. These features contribute significantly to their high EA and VDE. Besides superhalogen properties, these two anionic clusters carry a large magnetic moment just like the Fe 2 F 5 ¯ cluster. Additionally, the thermodynamic stabilities are also discussed by calculating the energy required to fragment the cluster into various smaller stable clusters. It is found that Fe(CN) 2 is the most favorable fragmentation product for anionic Fe 2 (CN) 5 ¯ and Fe 3 (CN) 7 ¯ clusters, and both of the anions are less stable against ejection of Fe atoms than Fe(CN) n-x .

Antioxidant properties of different edible mushroom species and increased bioconversion efficiency of Pleurotus eryngii using locally available casing materials.

PubMed

Mishra, K K; Pal, R S; Arunkumar, R; Chandrashekara, C; Jain, S K; Bhatt, J C

2013-06-01

Total phenolics, radical scavenging activity (RSA) on DPPH, ascorbic acid content and chelating activity on Fe(2+) of Pleurotus citrinopileatus, Pleurotus djamor, Pleurotus eryngii, Pleurotus flabellatus, Pleurotus florida, Pleurotus ostreatus, Pleurotus sajor-caju and Hypsizygus ulmarius have been evaluated. The assayed mushrooms contained 3.94-21.67 mg TAE of phenolics, 13.63-69.67% DPPH scavenging activity, 3.76-6.76 mg ascorbic acid and 60.25-82.7% chelating activity. Principal Component Analysis (PCA) revealed that significantly higher total phenolics, RSA on DPPH and growth/day was present in P. eryngii whereas P. citrinopileatus showed higher ascorbic acid and chelating activity. Agglomerative hierarchical clustering analysis revealed that studied mushroom species fall into two clusters; Cluster I included P. djamor, P. eryngii and P. flabellatus, while Cluster II included H. ulmarius, P. sajor-caju, P. citrinopileatus, P. ostreatus and P. florida. Enhanced yield of P. eryngii was achieved on spent compost casing material. Use of casing materials enhanced yield by 21-107% over non-cased substrate. Copyright © 2012 Elsevier Ltd. All rights reserved.

Dinamical properties of globular clusters: Primordial or evolutional?

NASA Astrophysics Data System (ADS)

Surdin, V. G.

1995-04-01

Some observable relations between globular cluster parameters appear as a result of dynamical evolution of the cluster system. These relations are inapplicable to the studies of the globular cluster origin

Star Formation Activity in CLASH Brightest Cluster Galaxies

NASA Astrophysics Data System (ADS)

Fogarty, Kevin; Postman, Marc; Connor, Thomas; Donahue, Megan; Moustakas, John

2015-11-01

The CLASH X-ray selected sample of 20 galaxy clusters contains 10 brightest cluster galaxies (BCGs) that exhibit significant (>5σ) extinction-corrected star formation rates (SFRs). Star formation activity is inferred from photometric estimates of UV and Hα+[N ii] emission in knots and filaments detected in CLASH Hubble Space Telescope ACS and WFC3 observations. UV-derived SFRs in these BCGs span two orders of magnitude, including two with a SFR ≳ 100 M⊙ yr-1. These measurements are supplemented with [O ii], [O iii], and Hβ fluxes measured from spectra obtained with the SOAR telescope. We confirm that photoionization from ongoing star formation powers the line emission nebulae in these BCGs, although in many BCGs there is also evidence of a LINER-like contribution to the line emission. Coupling these data with Chandra X-ray measurements, we infer that the star formation occurs exclusively in low-entropy cluster cores and exhibits a correlation with gas properties related to cooling. We also perform an in-depth study of the starburst history of the BCG in the cluster RXJ1532.9+3021, and create 2D maps of stellar properties on scales down to ˜350 pc. These maps reveal evidence for an ongoing burst occurring in elongated filaments, generally on ˜0.5-1.0 Gyr timescales, although some filaments are consistent with much younger (≲100 Myr) burst timescales and may be correlated with recent activity from the active galactic nucleus. The relationship between BCG SFRs and the surrounding intracluster medium gas properties provide new support for the process of feedback-regulated cooling in galaxy clusters and is consistent with recent theoretical predictions. Based on observations obtained at the Southern Astrophysical Research (SOAR) telescope, which is a joint project of the Ministério da Ciência, Tecnologia, e Inovação (MCTI) da República Federativa do Brasil, the U.S. National Optical Astronomy Observatory (NOAO), the University of North Carolina at Chapel Hill (UNC), and Michigan State University (MSU).

Long-term memory and volatility clustering in high-frequency price changes

NASA Astrophysics Data System (ADS)

oh, Gabjin; Kim, Seunghwan; Eom, Cheoljun

2008-02-01

We studied the long-term memory in diverse stock market indices and foreign exchange rates using Detrended Fluctuation Analysis (DFA). For all high-frequency market data studied, no significant long-term memory property was detected in the return series, while a strong long-term memory property was found in the volatility time series. The possible causes of the long-term memory property were investigated using the return data filtered by the AR(1) model, reflecting the short-term memory property, the GARCH(1,1) model, reflecting the volatility clustering property, and the FIGARCH model, reflecting the long-term memory property of the volatility time series. The memory effect in the AR(1) filtered return and volatility time series remained unchanged, while the long-term memory property diminished significantly in the volatility series of the GARCH(1,1) filtered data. Notably, there is no long-term memory property, when we eliminate the long-term memory property of volatility by the FIGARCH model. For all data used, although the Hurst exponents of the volatility time series changed considerably over time, those of the time series with the volatility clustering effect removed diminish significantly. Our results imply that the long-term memory property of the volatility time series can be attributed to the volatility clustering observed in the financial time series.

The dependence of stellar properties on initial cloud density

NASA Astrophysics Data System (ADS)

Jones, Michael O.; Bate, Matthew R.

2018-05-01

We investigate the dependence of stellar properties on the initial mean density of the molecular cloud in which stellar clusters form using radiation hydrodynamical simulations that resolve the opacity limit for fragmentation. We have simulated the formation of three star clusters from the gravitational collapse of molecular clouds whose densities vary by a factor of a hundred. As with previous calculations including radiative feedback, we find that the dependence of the characteristic stellar mass, Mc, on the initial mean density of the cloud, ρ, is weaker than the dependence of the thermal Jeans mass. However, unlike previous calculations, which found no statistically significant variation in the median mass with density, we find a weak dependence approximately of the form Mc∝ρ-1/5. The distributions of properties of multiple systems do not vary significantly between the calculations. We compare our results to the result of observational surveys of star-forming regions, and suggest that the similarities between the properties of our lowest density calculation and the nearby Taurus-Auriga region indicate that the apparent excess of solar-type stars observed may be due to the region's low density.

OPEN CLUSTERS AS PROBES OF THE GALACTIC MAGNETIC FIELD. I. CLUSTER PROPERTIES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoq, Sadia; Clemens, D. P., E-mail: shoq@bu.edu, E-mail: clemens@bu.edu

2015-10-15

Stars in open clusters are powerful probes of the intervening Galactic magnetic field via background starlight polarimetry because they provide constraints on the magnetic field distances. We use 2MASS photometric data for a sample of 31 clusters in the outer Galaxy for which near-IR polarimetric data were obtained to determine the cluster distances, ages, and reddenings via fitting theoretical isochrones to cluster color–magnitude diagrams. The fitting approach uses an objective χ{sup 2} minimization technique to derive the cluster properties and their uncertainties. We found the ages, distances, and reddenings for 24 of the clusters, and the distances and reddenings formore » 6 additional clusters that were either sparse or faint in the near-IR. The derived ranges of log(age), distance, and E(B−V) were 7.25–9.63, ∼670–6160 pc, and 0.02–1.46 mag, respectively. The distance uncertainties ranged from ∼8% to 20%. The derived parameters were compared to previous studies, and most cluster parameters agree within our uncertainties. To test the accuracy of the fitting technique, synthetic clusters with 50, 100, or 200 cluster members and a wide range of ages were fit. These tests recovered the input parameters within their uncertainties for more than 90% of the individual synthetic cluster parameters. These results indicate that the fitting technique likely provides reliable estimates of cluster properties. The distances derived will be used in an upcoming study of the Galactic magnetic field in the outer Galaxy.« less

Robustness of cluster synchronous patterns in small-world networks with inter-cluster co-competition balance

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jianbao; Ma, Zhongjun, E-mail: mzj1234402@163.com; Chen, Guanrong

All edges in the classical Watts and Strogatz's small-world network model are unweighted and cooperative (positive). By introducing competitive (negative) inter-cluster edges and assigning edge weights to mimic more realistic networks, this paper develops a modified model which possesses co-competitive weighted couplings and cluster structures while maintaining the common small-world network properties of small average shortest path lengths and large clustering coefficients. Based on theoretical analysis, it is proved that the new model with inter-cluster co-competition balance has an important dynamical property of robust cluster synchronous pattern formation. More precisely, clusters will neither merge nor split regardless of adding ormore » deleting nodes and edges, under the condition of inter-cluster co-competition balance. Numerical simulations demonstrate the robustness of the model against the increase of the coupling strength and several topological variations.« less

Robustness of cluster synchronous patterns in small-world networks with inter-cluster co-competition balance

NASA Astrophysics Data System (ADS)

Zhang, Jianbao; Ma, Zhongjun; Chen, Guanrong

2014-06-01

All edges in the classical Watts and Strogatz's small-world network model are unweighted and cooperative (positive). By introducing competitive (negative) inter-cluster edges and assigning edge weights to mimic more realistic networks, this paper develops a modified model which possesses co-competitive weighted couplings and cluster structures while maintaining the common small-world network properties of small average shortest path lengths and large clustering coefficients. Based on theoretical analysis, it is proved that the new model with inter-cluster co-competition balance has an important dynamical property of robust cluster synchronous pattern formation. More precisely, clusters will neither merge nor split regardless of adding or deleting nodes and edges, under the condition of inter-cluster co-competition balance. Numerical simulations demonstrate the robustness of the model against the increase of the coupling strength and several topological variations.

Control of clustered action potential firing in a mathematical model of entorhinal cortex stellate cells.

PubMed

Tait, Luke; Wedgwood, Kyle; Tsaneva-Atanasova, Krasimira; Brown, Jon T; Goodfellow, Marc

2018-07-14

The entorhinal cortex is a crucial component of our memory and spatial navigation systems and is one of the first areas to be affected in dementias featuring tau pathology, such as Alzheimer's disease and frontotemporal dementia. Electrophysiological recordings from principle cells of medial entorhinal cortex (layer II stellate cells, mEC-SCs) demonstrate a number of key identifying properties including subthreshold oscillations in the theta (4-12 Hz) range and clustered action potential firing. These single cell properties are correlated with network activity such as grid firing and coupling between theta and gamma rhythms, suggesting they are important for spatial memory. As such, experimental models of dementia have revealed disruption of organised dorsoventral gradients in clustered action potential firing. To better understand the mechanisms underpinning these different dynamics, we study a conductance based model of mEC-SCs. We demonstrate that the model, driven by extrinsic noise, can capture quantitative differences in clustered action potential firing patterns recorded from experimental models of tau pathology and healthy animals. The differential equation formulation of our model allows us to perform numerical bifurcation analyses in order to uncover the dynamic mechanisms underlying these patterns. We show that clustered dynamics can be understood as subcritical Hopf/homoclinic bursting in a fast-slow system where the slow sub-system is governed by activation of the persistent sodium current and inactivation of the slow A-type potassium current. In the full system, we demonstrate that clustered firing arises via flip bifurcations as conductance parameters are varied. Our model analyses confirm the experimentally suggested hypothesis that the breakdown of clustered dynamics in disease occurs via increases in AHP conductance. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

A Million-Plus Neuron Model of the Hippocampal Dentate Gyrus: Critical Role for Topography in Determining Spatiotemporal Network Dynamics.

PubMed

Hendrickson, Phillip J; Yu, Gene J; Song, Dong; Berger, Theodore W

2016-01-01

This paper describes a million-plus granule cell compartmental model of the rat hippocampal dentate gyrus, including excitatory, perforant path input from the entorhinal cortex, and feedforward and feedback inhibitory input from dentate interneurons. The model includes experimentally determined morphological and biophysical properties of granule cells, together with glutamatergic AMPA-like EPSP and GABAergic GABAA-like IPSP synaptic excitatory and inhibitory inputs, respectively. Each granule cell was composed of approximately 200 compartments having passive and active conductances distributed throughout the somatic and dendritic regions. Modeling excitatory input from the entorhinal cortex was guided by axonal transport studies documenting the topographical organization of projections from subregions of the medial and lateral entorhinal cortex, plus other important details of the distribution of glutamatergic inputs to the dentate gyrus. Information contained within previously published maps of this major hippocampal afferent were systematically converted to scales that allowed the topographical distribution and relative synaptic densities of perforant path inputs to be quantitatively estimated for inclusion in the current model. Results showed that when medial and lateral entorhinal cortical neurons maintained Poisson random firing, dentate granule cells expressed, throughout the million-cell network, a robust nonrandom pattern of spiking best described as a spatiotemporal "clustering." To identify the network property or properties responsible for generating such firing "clusters," we progressively eliminated from the model key mechanisms, such as feedforward and feedback inhibition, intrinsic membrane properties underlying rhythmic burst firing, and/or topographical organization of entorhinal afferents. Findings conclusively identified topographical organization of inputs as the key element responsible for generating a spatiotemporal distribution of clustered firing. These results uncover a functional organization of perforant path afferents to the dentate gyrus not previously recognized: topography-dependent clusters of granule cell activity as "functional units" or "channels" that organize the processing of entorhinal signals. This modeling study also reveals for the first time how a global signal processing feature of a neural network can evolve from one of its underlying structural characteristics.

The properties of the disk system of globular clusters

NASA Technical Reports Server (NTRS)

Armandroff, Taft E.

1989-01-01

A large refined data sample is used to study the properties and origin of the disk system of globular clusters. A scale height for the disk cluster system of 800-1500 pc is found which is consistent with scale-height determinations for samples of field stars identified with the Galactic thick disk. A rotational velocity of 193 + or - 29 km/s and a line-of-sight velocity dispersion of 59 + or - 14 km/s have been found for the metal-rich clusters.

Structure, reactivity and electronic properties of Mn doped Ni13 clusters

NASA Astrophysics Data System (ADS)

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].

Application of the finite-field coupled-cluster method to calculate molecular properties relevant to electron electric-dipole-moment searches

NASA Astrophysics Data System (ADS)

Abe, M.; Prasannaa, V. S.; Das, B. P.

2018-03-01

Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (e EDM ), in order to explore physics beyond the standard model, requires a synergy of molecular experiment and theory. Recent advances in experiment in this field have motivated us to implement a finite-field coupled-cluster (FFCC) approach. This work has distinct advantages over the theoretical methods that we had used earlier in the analysis of e EDM searches. We used relativistic FFCC to calculate molecular properties of interest to e EDM experiments, that is, the effective electric field (Eeff) and the permanent electric dipole moment (PDM). We theoretically determine these quantities for the alkaline-earth monofluorides (AEMs), the mercury monohalides (Hg X ), and PbF. The latter two systems, as well as BaF from the AEMs, are of interest to e EDM searches. We also report the calculation of the properties using a relativistic finite-field coupled-cluster approach with single, double, and partial triples' excitations, which is considered to be the gold standard of electronic structure calculations. We also present a detailed error estimate, including errors that stem from our choice of basis sets, and higher-order correlation effects.

White Dwarfs in Star Clusters: The Initial-Final Mass Relation for Stars from 0.85 to 8 M$_\\odot$

NASA Astrophysics Data System (ADS)

Cummings, Jeffrey; Kalirai, Jason; Tremblay, P.-E.; Ramírez-Ruiz, Enrico

2018-01-01

The spectroscopic study of white dwarfs provides both their mass, cooling age, and intrinsic photometric properties. For white dwarfs in the field of well-studied star clusters, this intrinsic photometry can be used to determine if they are members of that star cluster. Comparison of a member white dwarf's cooling age to its total cluster's age provides the evolutionary timescale of its progenitor star, and hence the mass. This is the initial-final mass relation (IFMR) for stars, which gives critical information on how a progenitor star evolves and loses mass throughout its lifetime, and how this changes with progenitor mass. Our work, for the first time, presents a uniform analysis of 85 white dwarf cluster members spanning from progenitor masses of 0.85 to 8 M$_\\odot$. Comparison of our work to theoretical IFMRs shows remarkable consistency in their shape but differences remain. We will discuss possible explanations for these differences, including the effects of stellar rotation.

A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab-Initio Monte-Carlo Simulations of the Melting of Radon.

PubMed

Schwerdtfeger, Peter; Smits, Odile; Pahl, Elke; Jerabek, Paul

2018-06-12

State-of-the-art relativistic coupled-cluster theory is used to construct many-body potentials for the rare gas element radon in order to determine its bulk properties including the solid-to-liquid phase transition from parallel tempering Monte Carlo simulations through either direct sampling of the bulk or from a finite cluster approach. The calculated melting temperature are 201(3) K and 201(6) K from bulk simulations and from extrapolation of finite cluster values, respectively. This is in excellent agreement with the often debated (but widely cited) and only available value of 202 K, dating back to measurements by Gray and Ramsay in 1909. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Global optimization of small bimetallic Pd-Co binary nanoalloy clusters: a genetic algorithm approach at the DFT level.

PubMed

Aslan, Mikail; Davis, Jack B A; Johnston, Roy L

2016-03-07

The global optimisation of small bimetallic PdCo binary nanoalloys are systematically investigated using the Birmingham Cluster Genetic Algorithm (BCGA). The effect of size and composition on the structures, stability, magnetic and electronic properties including the binding energies, second finite difference energies and mixing energies of Pd-Co binary nanoalloys are discussed. A detailed analysis of Pd-Co structural motifs and segregation effects is also presented. The maximal mixing energy corresponds to Pd atom compositions for which the number of mixed Pd-Co bonds is maximised. Global minimum clusters are distinguished from transition states by vibrational frequency analysis. HOMO-LUMO gap, electric dipole moment and vibrational frequency analyses are made to enable correlation with future experiments.

Clusters of Word Properties as Predictors of Elementary School Children's Performance on Two Word Tasks

ERIC Educational Resources Information Center

Tellings, Agnes; Coppens, Karien; Gelissen, John; Schreuder, Rob

2013-01-01

Often, the classification of words does not go beyond "difficult" (i.e., infrequent, late-learned, nonimageable, etc.) or "easy" (i.e., frequent, early-learned, imageable, etc.) words. In the present study, we used a latent cluster analysis to divide 703 Dutch words with scores for eight word properties into seven clusters of words. Each cluster…

Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

DOE PAGES

Fernando, Amendra; Weerawardene, K. L. Dimuthu M.; Karimova, Natalia V.; ...

2015-04-21

Here, metal, metal oxide, and metal chalcogenide materials have a wide variety of applications. For example, many metal clusters and nanoparticles are used as catalysts for reactions varying from the oxidation of carbon monoxide to the reduction of protons to hydrogen gas. Noble metal nanoparticles have unique optical properties such as a surface plasmon resonance for large nanoparticles that yield applications in sensing and photonics. In addition, a number of transition metal clusters are magnetic. Metal oxide clusters and surfaces are commonly used as catalysts for reactions such as water splitting. Both metal oxide and metal chalcogenide materials can bemore » semiconducting, which leads to applications in sensors, electronics, and solar cells. Many researchers have been interested in studying nanoparticles and/or small clusters of these materials. Some of the system sizes under investigation have been experimentally synthesized, which enables direct theory–experiment comparison. Other clusters that have been examined theoretically are of interest as models of larger systems or surfaces. Often, the size-dependence of their properties such as their HOMO–LUMO gap, magnetic properties, optical properties, etc., is of interest.« less

The Herschel Lensing Survey (HLS): HST Frontier Field Coverage

NASA Astrophysics Data System (ADS)

Egami, Eiichi

2015-08-01

The Herschel Lensing Survey (HLS; PI: Egami) is a large Far-IR/Submm imaging survey of massive galaxy clusters using the Herschel Space Observatory. Its main goal is to detect and study IR/Submm galaxies that are below the nominal confusion limit of Herschel by taking advantage of the strong gravitational lensing power of massive galaxy clusters. HLS has obtained deep PACS (100/160 um) and SPIRE (250/350/500 um) images for 54 cluster fields (HLS-deep) as well as shallower but nearly confusion-limited SPIRE-only images for 527 cluster fields (HLS-snapshot) with a total observing time of ~420 hours. Extensive multi-wavelength follow-up studies are currently on-going with a variety of observing facilities including ALMA.Here, I will focus on the analysis of the deep Herschel PACS/SPIRE images obtained for the 6 HST Frontier Fields (5 observed by HLS-deep; 1 observed by the Herschel GT programs). The Herschel/SPIRE maps are wide enough to cover the Frontier-Field parallel pointings, and we have detected a total of ~180 sources, some of which are strongly lensed. I will present the sample and discuss the properties of these Herschel-detected dusty star-forming galaxies (DSFGs) identified in the Frontier Fields. Although the majority of these Herschel sources are at moderate redshift (z<3), a small number of extremely high-redshift (z>6) candidates can be identified as "Herschel dropouts" when combined with longer-wavelength data. We have also identified ~40 sources as likely cluster members, which will allow us to study the properties of DSFGs in the dense cluster environment.A great legacy of our HLS project will be the extensive multi-wavelength database that incorporates most of the currently available data/information for the fields of the Frontier-Field, CLASH, and other HLS clusters (e.g., HST/Spitzer/Herschel images, spectroscopic/photometric redshifts, lensing models, best-fit SED models etc.). Provided with a user-friendly GUI and a flexible search engine, this database should serve as a powerful tool for a variety of projects including those with ALMA and JWST in the future. I will conclude by introducing this HLS database system.

Prediction of Fracture Behavior in Rock and Rock-like Materials Using Discrete Element Models

NASA Astrophysics Data System (ADS)

Katsaga, T.; Young, P.

2009-05-01

The study of fracture initiation and propagation in heterogeneous materials such as rock and rock-like materials are of principal interest in the field of rock mechanics and rock engineering. It is crucial to study and investigate failure prediction and safety measures in civil and mining structures. Our work offers a practical approach to predict fracture behaviour using discrete element models. In this approach, the microstructures of materials are presented through the combination of clusters of bonded particles with different inter-cluster particle and bond properties, and intra-cluster bond properties. The geometry of clusters is transferred from information available from thin sections, computed tomography (CT) images and other visual presentation of the modeled material using customized AutoCAD built-in dialog- based Visual Basic Application. Exact microstructures of the tested sample, including fractures, faults, inclusions and void spaces can be duplicated in the discrete element models. Although the microstructural fabrics of rocks and rock-like structures may have different scale, fracture formation and propagation through these materials are alike and will follow similar mechanics. Synthetic material provides an excellent condition for validating the modelling approaches, as fracture behaviours are known with the well-defined composite's properties. Calibration of the macro-properties of matrix material and inclusions (aggregates), were followed with the overall mechanical material responses calibration by adjusting the interfacial properties. The discrete element model predicted similar fracture propagation features and path as that of the real sample material. The path of the fractures and matrix-inclusion interaction was compared using computed tomography images. Initiation and fracture formation in the model and real material were compared using Acoustic Emission data. Analysing the temporal and spatial evolution of AE events, collected during the sample testing, in relation to the CT images allows the precise reconstruction of the failure sequence. Our proposed modelling approach illustrates realistic fracture formation and growth predictions at different loading conditions.

Cluster-assembled metallic glasses

PubMed Central

2013-01-01

A bottom-up approach to nanofabricate metallic glasses from metal clusters as building blocks is presented. Considering metallic glasses as a subclass of cluster-assembled materials, the relation between the two lively fields of metal clusters and metallic glasses is pointed out. Deposition of selected clusters or collections of them, generated by state-of-the-art cluster beam sources, could lead to the production of a well-defined amorphous material. In contrast to rapidly quenched glasses where only the composition of the glass can be controlled, in cluster-assembled glasses, one can precisely control the structural building blocks. Comparing properties of glasses with similar compositions but differing in building blocks and therefore different in structure will facilitate the study of structure–property correlation in metallic glasses. This bottom-up method provides a novel alternative path to the synthesis of glassy alloys and will contribute to improving fundamental understanding in the field of metallic glasses. It may even permit the production of glassy materials for alloys that cannot be quenched rapidly enough to circumvent crystallization. Additionally, gaining deeper insight into the parameters governing the structure–property relation in metallic glasses can have a great impact on understanding and design of other cluster-assembled materials. PMID:23899019

Characterizing Heterogeneity within Head and Neck Lesions Using Cluster Analysis of Multi-Parametric MRI Data.

PubMed

Borri, Marco; Schmidt, Maria A; Powell, Ceri; Koh, Dow-Mu; Riddell, Angela M; Partridge, Mike; Bhide, Shreerang A; Nutting, Christopher M; Harrington, Kevin J; Newbold, Katie L; Leach, Martin O

2015-01-01

To describe a methodology, based on cluster analysis, to partition multi-parametric functional imaging data into groups (or clusters) of similar functional characteristics, with the aim of characterizing functional heterogeneity within head and neck tumour volumes. To evaluate the performance of the proposed approach on a set of longitudinal MRI data, analysing the evolution of the obtained sub-sets with treatment. The cluster analysis workflow was applied to a combination of dynamic contrast-enhanced and diffusion-weighted imaging MRI data from a cohort of squamous cell carcinoma of the head and neck patients. Cumulative distributions of voxels, containing pre and post-treatment data and including both primary tumours and lymph nodes, were partitioned into k clusters (k = 2, 3 or 4). Principal component analysis and cluster validation were employed to investigate data composition and to independently determine the optimal number of clusters. The evolution of the resulting sub-regions with induction chemotherapy treatment was assessed relative to the number of clusters. The clustering algorithm was able to separate clusters which significantly reduced in voxel number following induction chemotherapy from clusters with a non-significant reduction. Partitioning with the optimal number of clusters (k = 4), determined with cluster validation, produced the best separation between reducing and non-reducing clusters. The proposed methodology was able to identify tumour sub-regions with distinct functional properties, independently separating clusters which were affected differently by treatment. This work demonstrates that unsupervised cluster analysis, with no prior knowledge of the data, can be employed to provide a multi-parametric characterization of functional heterogeneity within tumour volumes.

Discovery and Characterization of Gravitationally Lensed X-ray Sources in the CLASH Sample

NASA Astrophysics Data System (ADS)

Pasha, Imad; Van Weeren, Reinout J.; Santos, Felipe A.

2017-01-01

We present the discovery of ~20 gravitationally lensed X-ray sources in the Cluster Lensing And Supernova survey with Hubble (CLASH) survey, a sample of massive clusters of galaxies between z ~ 0.2-0.9 observed with the Hubble Space Telescope (HST). By combining CLASH imaging with Chandra X-ray Observatory observations of the same clusters, we select those sources in the HST images which are gravitationally lensed X-ray sources behind the clusters. Of those discovered sources, we determine various properties including source redshifts and magnifications, as well as performing X-ray spectral fits to determine source fluxes and luminosities. Prior to this study, only four lensed X-ray sources behind clusters have been found, thus to the best of our knowledge, our program is the first to systematically categorize lensed X-ray sources behind galaxy clusters.This work was supported by the SAO REU program, which is funded in part by the National Science Foundation REU and Department of Defense ASSURE programs under NSF Grant no. 1262851, and by the Smithsonian Institution.

Orbits of Selected Globular Clusters in the Galactic Bulge

NASA Astrophysics Data System (ADS)

Pérez-Villegas, A.; Rossi, L.; Ortolani, S.; Casotto, S.; Barbuy, B.; Bica, E.

2018-05-01

We present orbit analysis for a sample of eight inner bulge globular clusters, together with one reference halo object. We used proper motion values derived from long time base CCD data. Orbits are integrated in both an axisymmetric model and a model including the Galactic bar potential. The inclusion of the bar proved to be essential for the description of the dynamical behaviour of the clusters. We use the Monte Carlo scheme to construct the initial conditions for each cluster, taking into account the uncertainties in the kinematical data and distances. The sample clusters show typically maximum height to the Galactic plane below 1.5 kpc, and develop rather eccentric orbits. Seven of the bulge sample clusters share the orbital properties of the bar/bulge, having perigalactic and apogalatic distances, and maximum vertical excursion from the Galactic plane inside the bar region. NGC 6540 instead shows a completely different orbital behaviour, having a dynamical signature of the thick disc. Both prograde and prograde-retrograde orbits with respect to the direction of the Galactic rotation were revealed, which might characterise a chaotic behaviour.

The Formation and Early Evolution of Embedded Massive Star Clusters

NASA Astrophysics Data System (ADS)

Barnes, Peter

We propose to combine Spitzer, WISE, Herschel, and other archival spacecraft data with an existing ground- and space-based mm-wave to near-IR survey of molecular clouds over a large portion of the Milky Way, in order to systematically study the formation and early evolution of massive stars and star clusters, and provide new observational calibrations for a theoretical paradigm of this key astrophysical problem. Central Objectives: The Galactic Census of High- and Medium-mass Protostars (CHaMP) is a large, unbiased, uniform, and panchromatic survey of massive star and cluster formation and early evolution, covering 20°x6° of the Galactic Plane. Its uniqueness lies in the comprehensive molecular spectroscopy of 303 massive dense clumps, which have also been included in several archival spacecraft surveys. Our objective is a systematic demographic analysis of massive star and cluster formation, one which has not been possible without knowledge of our CHaMP cloud sample, including all clouds with embedded clusters as well as those that have not yet formed massive stars. For proto-clusters deeply embedded within dense molecular clouds, analysis of these space-based data will: 1. Yield a complete census of Young Stellar Objects in each cluster. 2. Allow systematic measurements of embedded cluster properties: spectral energy distributions, luminosity functions, protostellar and disk fractions, and how these vary with cluster mass, age, and density. Combined with other, similarly complete and unbiased infrared and mm data, CHaMP's goals include: 3. A detailed comparison of the embedded stellar populations with their natal dense gas to derive extinction maps, star formation efficiencies and feedback effects, and the kinematics, physics, and chemistry of the gas in and around the clusters. 4. Tying the demographics, age spreads, and timescales of the clusters, based on pre-Main Sequence evolution, to that of the dense gas clumps and Giant Molecular Clouds. 5. A measurement of the local star formation rate per gas mass surface density in the Milky Way, as well as examining arm versus interarm dependencies. Methods and Techniques: We will primarily use archival cryogenic-Spitzer, WISE, and Herschel data, and support this with existing data from ground- and space-based facilities, to conduct a comprehensive assay of critical metrics (as above) and provide observational calibration of theoretical models over the entire massive star formation process. The mm-wave molecular maps of 303 dense gas clumps in multiple species, comprising all the gas above a column density limit of 100 Msun/pc^2, are already inhand. We have also surveyed the embedded stellar content of these clumps, down to subsolar masses, in the near-infrared J, H, and K bands and with deep Warm Spitzer data. Relevance to NASA programs: Analysis to date of the space- and ground-based data has yielded several new insights into evolutionary timescales and the chemical & energy evolution of clumps during the cluster formation process. Investigations as described in this proposal will yield new demographic insights on how the properties and evolution of molecular clouds relate to the properties of massive stars and clusters that form within them, and significantly enhance the science return from these spacecraft missions. The large number of resulting data products are already being made publicly available to the astronomical community, providing crucial information for future NASA science targets. This research will be performed within the framework of a broad international collaboration spanning four continents. This ambitious but practical program will therefore maximise the science payoff from these archival data sets, provide enhanced legacy data for more advanced studies with the next generation of ground- and space-based instruments such as JWST, and open up several new windows into the discovery space of Galactic star formation & interstellar medium studies.

Age and Mass for 920 Large Magellanic Cloud Clusters Derived from 100 Million Monte Carlo Simulations

NASA Astrophysics Data System (ADS)

Popescu, Bogdan; Hanson, M. M.; Elmegreen, Bruce G.

2012-06-01

We present new age and mass estimates for 920 stellar clusters in the Large Magellanic Cloud (LMC) based on previously published broadband photometry and the stellar cluster analysis package, MASSCLEANage. Expressed in the generic fitting formula, d 2 N/dMdtvpropM α t β, the distribution of observed clusters is described by α = -1.5 to -1.6 and β = -2.1 to -2.2. For 288 of these clusters, ages have recently been determined based on stellar photometric color-magnitude diagrams, allowing us to gauge the confidence of our ages. The results look very promising, opening up the possibility that this sample of 920 clusters, with reliable and consistent age, mass, and photometric measures, might be used to constrain important characteristics about the stellar cluster population in the LMC. We also investigate a traditional age determination method that uses a χ2 minimization routine to fit observed cluster colors to standard infinite-mass limit simple stellar population models. This reveals serious defects in the derived cluster age distribution using this method. The traditional χ2 minimization method, due to the variation of U, B, V, R colors, will always produce an overdensity of younger and older clusters, with an underdensity of clusters in the log (age/yr) = [7.0, 7.5] range. Finally, we present a unique simulation aimed at illustrating and constraining the fading limit in observed cluster distributions that includes the complex effects of stochastic variations in the observed properties of stellar clusters.

Solar system plasma turbulence and intermittency at the maximum and minimum of the solar cycle

NASA Astrophysics Data System (ADS)

Echim, Marius M.

2015-04-01

We report on the analysis of turbulence properties of the solar wind and the planetary magnetosheaths of Venus and Earth at solar maximum (2000-2001) and minimum (1997-1998, 2007-2008) as revealed by Ulysses, Cluster and Venus Express. We provide an overview of the spectral and scaling properties of turbulence during the targeted time periods. A selection of Ulysses data reveals the spectral properties of the "pure" slow and "pure" fast solar wind turbulence, out of the ecliptic, at radial distances ranging between 1.3 and 5.4 AU. Venus Express and Cluster data contribute to the description of the solar wind turbulence at 0.72 AU and respectively 1 AU. The spectral analysis of magnetosheath data from Venus Express and Cluster reveals the properties of turbulence to be compared to solar wind turbulence. The statistical properties of plasma and magnetic field fluctuations exhibit features linked with intermittency revealed as non-Gaussian Probability Distribution Functions (PDFs) and scale dependent kurtosis. PDFs are computed for the solar wind data from Ulysses, Venus Express and Cluster, and complement the analysis based on second order corrrelation function. The same strategy is applied to study the intermittency of the magnetosheath turbulence of Venus and the Earth. The results of our thorough survey of data bases are organized in catalogues available on line: PSD and PDFs results are stored in three solar wind data bases (one for the solar maximum, 1999-2001, two for the solar minimum, 1997-1998 and respectively, 2007-2008), and two planetary databases (one for the solar maximum, 2000-2001, that includes PSDs and PDFs obtained in the terrestrial magnetosheath, and one for the solar minimum, 2007-2008, that includes PSDs and PDFs obtained in the terrestrial and Venus magnetosheaths). As an example of higher order analysis resulting from these results we discuss the similarities and differences between fast and slow wind turbulence and intermittency. We also discuss how the exploitation of data bases produced by the FP7 project STORM contribute to developing a (virtual) laboratory for studying solar system plasma turbulence and intermittency. Research supported by the European FP7 Programme (grant agreement 313038/STORM), and a national grant CNCS -UEFISCDI, project number PN-II-ID-PCE-2012-4-0418.

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulationsmore » as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water. Published by AIP Publishing.« less

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice [How good is the MB-pol many-body potential for water?

DOE PAGES

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp; ...

2016-11-17

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. Here, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. We investigate several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure through classical molecular dynamics simulations as amore » function of temperature. Furthermore, the structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water.« less

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice [How good is the MB-pol many-body potential for water?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. Here, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. We investigate several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure through classical molecular dynamics simulations as amore » function of temperature. Furthermore, the structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water.« less

Cluster Organic Frameworks Constructed from Heterometallic Supertetrahedral Cluster Secondary Building Units.

PubMed

Lin, Li-Dan; Li, Xin-Xiong; Qi, Yan-Jie; Ma, Xiang; Zheng, Shou-Tian

2017-04-17

The two novel cluster organic frameworks based on heterometallic supertetrahedral cluster secondary building units (SBUs) [Cd 4 Cu 6 (L) 4 (Ac) 7 (H 2 O) 4 ](Ac)·7H 2 O (1) and [Mn 4 Cu 6 (L) 4 (Ac) 4.5 (H 2 O) 9 ]CuCN(Ac) 3.5 ·H 2 O (2), where H 3 L = 2-(hydroxymethyl)-2-(pyridin-4-yl)-1,3-propanediol and Ac = CH 3 COO - , have been prepared under solvothermal conditions. 1 and 2 are the first cases of cluster organic frameworks containing Cd-Cu/Mn-Cu heterometallic supertetrahedral cluster SBUs. Furthermore, 1 and 2 show an integration of magnetic properties and adsorption properties from both the heterometallic cluster secondary building units and the framework in a porous material.

Numerical analysis of bubble-cluster formation in an ultrasonic field

NASA Astrophysics Data System (ADS)

Kim, Donghyun; Son, Gihun

2016-11-01

Bubble-cluster formation in an ultrasonic field is investigated numerically solving the conservation equations of mass, momentum and energy. The liquid-gas interface is calculated using the volume-of-fluid method with variable gas density to consider the bubble compressibility. The effect of liquid-gas phase change is also included as the interface source terms of the mass and energy equations. The numerical approach is tested through the simulation of the expansion and contraction motion of a compressed bubble adjacent to a wall. When the bubble is placed in an ultrasonic field, it oscillates radially and then collapses violently. Numerical simulation is also performed for bubble-cluster formation induced by an ultrasonic generator, where the generated bubbles are merged into a macrostructure along the acoustic flow field. The effects of ultrasonic power and frequency, liquid properties and pool temperature on the bubble-cluster formation are investigated. This work was supported by the Korea Institute of Energy Research.

Clustering and pasta phases in nuclear density functional theory

DOE PAGES

Schuetrumpf, Bastian; Zhang, Chunli; Nazarewicz, Witold

2017-05-23

Nuclear density functional theory is the tool of choice in describing properties of complex nuclei and intricate phases of bulk nucleonic matter. It is a microscopic approach based on an energy density functional representing the nuclear interaction. An attractive feature of nuclear DFT is that it can be applied to both finite nuclei and pasta phases appearing in the inner crust of neutron stars. While nuclear pasta clusters in a neutron star can be easily characterized through their density distributions, the level of clustering of nucleons in a nucleus can often be difficult to assess. To this end, we usemore » the concept of nucleon localization. We demonstrate that the localization measure provides us with fingerprints of clusters in light and heavy nuclei, including fissioning systems. Furthermore we investigate the rod-like pasta phase using twist-averaged boundary conditions, which enable calculations in finite volumes accessible by state of the art DFT solvers.« less

The MUSIC of Galaxy Clusters - III. Properties, evolution and Y-M scaling relation of protoclusters of galaxies

NASA Astrophysics Data System (ADS)

Sembolini, Federico; De Petris, Marco; Yepes, Gustavo; Foschi, Emma; Lamagna, Luca; Gottlöber, Stefan

2014-06-01

In this work, we study the properties of protoclusters of galaxies by employing the MultiDark SImulations of galaxy Clusters (MUSIC) set of hydrodynamical simulations, featuring a sample of 282 resimulated clusters with available merger trees up to z = 4. We study the characteristics and redshift evolution of the mass and the spatial distribution for all the protoclusters, which we define as the most massive progenitors of the clusters identified at z = 0. We extend the study of the baryon content to redshifts larger than 1 also in terms of gas and stars budgets: no remarkable variations with redshift are discovered. Furthermore, motivated by the proven potential of Sunyaev-Zel'dovich surveys to blindly search for faint distant objects, we compute the scaling relation between total object mass and integrated Compton y-parameter. We find that the slope of this scaling law is steeper than what expected for a self-similarity assumption among these objects, and it increases with redshift mainly when radiative processes are included. We use three different criteria to account for the dynamical state of the protoclusters, and find no significant dependence of the scaling parameters on the level of relaxation. We exclude the dynamical state as the cause of the observed deviations from self-similarity in protoclusters.

The Relationship Between Galaxies and the Large-Scale Structure of the Universe

NASA Astrophysics Data System (ADS)

Coil, Alison L.

2018-06-01

I will describe our current understanding of the relationship between galaxies and the large-scale structure of the Universe, often called the galaxy-halo connection. Galaxies are thought to form and evolve in the centers of dark matter halos, which grow along with the galaxies they host. Large galaxy redshift surveys have revealed clear observational signatures of connections between galaxy properties and their clustering properties on large scales. For example, older, quiescent galaxies are known to cluster more strongly than younger, star-forming galaxies, which are more likely to be found in galactic voids and filaments rather than the centers of galaxy clusters. I will show how cosmological numerical simulations have aided our understanding of this galaxy-halo connection and what is known from a statistical point of view about how galaxies populate dark matter halos. This knowledge both helps us learn about galaxy evolution and is fundamental to our ability to use galaxy surveys to reveal cosmological information. I will talk briefly about some of the current open questions in the field, including galactic conformity and assembly bias.

Untangling Magmatic Processes and Hydrothermal Alteration of in situ Superfast Spreading Ocean Crust at ODP/IODP Site 1256 with Fuzzy c-means Cluster Analysis of Rock Magnetic Properties

NASA Astrophysics Data System (ADS)

Dekkers, M. J.; Heslop, D.; Herrero-Bervera, E.; Acton, G.; Krasa, D.

2014-12-01

Ocean Drilling Program (ODP)/Integrated ODP (IODP) Hole 1256D (6.44.1' N, 91.56.1' W) on the Cocos Plate occurs in 15.2 Ma oceanic crust generated by superfast seafloor spreading. Presently, it is the only drill hole that has sampled all three oceanic crust layers in a tectonically undisturbed setting. Here we interpret down-hole trends in several rock-magnetic parameters with fuzzy c-means cluster analysis, a multivariate statistical technique. The parameters include the magnetization ratio, the coercivity ratio, the coercive force, the low-field susceptibility, and the Curie temperature. By their combined, multivariate, analysis the effects of magmatic and hydrothermal processes can be evaluated. The optimal number of clusters - a key point in the analysis because there is no a priori information on this - was determined through a combination of approaches: by calculation of several cluster validity indices, by testing for coherent cluster distributions on non-linear-map plots, and importantly by testing for stability of the cluster solution from all possible starting points. Here, we consider a solution robust if the cluster allocation is independent of the starting configuration. The five-cluster solution appeared to be robust. Three clusters are distinguished in the extrusive segment of the Hole that express increasing hydrothermal alteration of the lavas. The sheeted dike and gabbro portions are characterized by two clusters, both with higher coercivities than in lava samples. Extensive alteration, however, can obliterate magnetic property differences between lavas, dikes, and gabbros. The imprint of thermochemical alteration on the iron-titanium oxides is only partially related to the porosity of the rocks. All clusters display rock magnetic characteristics in line with a stable NRM. This implies that the entire sampled sequence of ocean crust can contribute to marine magnetic anomalies. Determination of the absolute paleointensity with thermal techniques is not straightforward because of the propensity of oxyexsolution during laboratory heating and/or the presence of intergrowths. The upper part of the extrusive sequence, the granoblastic portion of the dikes, and moderately altered gabbros may contain a comparatively uncontaminated thermoremanent magnetization.

Inclusion of trial functions in the Langevin equation path integral ground state method: Application to parahydrogen clusters and their isotopologues

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schmidt, Matthew; Constable, Steve; Ing, Christopher

2014-06-21

We developed and studied the implementation of trial wavefunctions in the newly proposed Langevin equation Path Integral Ground State (LePIGS) method [S. Constable, M. Schmidt, C. Ing, T. Zeng, and P.-N. Roy, J. Phys. Chem. A 117, 7461 (2013)]. The LePIGS method is based on the Path Integral Ground State (PIGS) formalism combined with Path Integral Molecular Dynamics sampling using a Langevin equation based sampling of the canonical distribution. This LePIGS method originally incorporated a trivial trial wavefunction, ψ{sub T}, equal to unity. The present paper assesses the effectiveness of three different trial wavefunctions on three isotopes of hydrogen formore » cluster sizes N = 4, 8, and 13. The trial wavefunctions of interest are the unity trial wavefunction used in the original LePIGS work, a Jastrow trial wavefunction that includes correlations due to hard-core repulsions, and a normal mode trial wavefunction that includes information on the equilibrium geometry. Based on this analysis, we opt for the Jastrow wavefunction to calculate energetic and structural properties for parahydrogen, orthodeuterium, and paratritium clusters of size N = 4 − 19, 33. Energetic and structural properties are obtained and compared to earlier work based on Monte Carlo PIGS simulations to study the accuracy of the proposed approach. The new results for paratritium clusters will serve as benchmark for future studies. This paper provides a detailed, yet general method for optimizing the necessary parameters required for the study of the ground state of a large variety of systems.« less

Evaluating Mixture Modeling for Clustering: Recommendations and Cautions

ERIC Educational Resources Information Center

Steinley, Douglas; Brusco, Michael J.

2011-01-01

This article provides a large-scale investigation into several of the properties of mixture-model clustering techniques (also referred to as latent class cluster analysis, latent profile analysis, model-based clustering, probabilistic clustering, Bayesian classification, unsupervised learning, and finite mixture models; see Vermunt & Magdison,…

Structures, stability and electronic properties of bimetallic Cun-1Sc and Cun-2Sc2 (n = 2-7) clusters

NASA Astrophysics Data System (ADS)

Li, Zhi; Zhao, Zhen; Zhou, Zhonghao; Wang, Qi

2018-02-01

To investigate the interface between the main phases of Cu-Sc alloys, the structures, stability and electronic properties of bimetallic Cun-1Sc and Cun-2Sc2 (n = 2-7) clusters are systematically calculated by the GGA-PW91 functional. The results reveal that the structures of Cun-1Sc and Cun-2Sc2 (n = 2-7) clusters inherited those of pure Cun (n = 2-7) clusters and they maintained higher symmetry. Cu5Sc cluster possesses more stable than its neighbors while Cu2Sc2 cluster is less stable than its neighbors by binding energy. Cu5Sc cluster possesses the highest kinetic stability of Cun-1Sc clusters and CuSc2, Cu3Sc2 and Cu5Sc2 clusters possess higher kinetic stability than their neighbors by HOMO-LUMO gap. NBO analysis reveals that Cu-Sc atoms have less pd orbital hybridization in the Sc doping Cun (n = 2-7) clusters.

Exploring the Internal Dynamics of Globular Clusters

NASA Astrophysics Data System (ADS)

Watkins, Laura L.; van der Marel, Roeland; Bellini, Andrea; Luetzgendorf, Nora; HSTPROMO Collaboration

2018-01-01

Exploring the Internal Dynamics of Globular ClustersThe formation histories and structural properties of globular clusters are imprinted on their internal dynamics. Energy equipartition results in velocity differences for stars of different mass, and leads to mass segregation, which results in different spatial distributions for stars of different mass. Intermediate-mass black holes significantly increase the velocity dispersions at the centres of clusters. By combining accurate measurements of their internal kinematics with state-of-the-art dynamical models, we can characterise both the velocity dispersion and mass profiles of clusters, tease apart the different effects, and understand how clusters may have formed and evolved.Using proper motions from the Hubble Space Telescope Proper Motion (HSTPROMO) Collaboration for a set of 22 Milky Way globular clusters, and our discrete dynamical modelling techniques designed to work with large, high-quality datasets, we are studying a variety of internal cluster properties. We will present the results of theoretical work on simulated clusters that demonstrates the efficacy of our approach, and preliminary results from application to real clusters.

A Study of The Binary and Anomalous Stellar Populations in Two Intermediate-Aged Open Clusters

NASA Astrophysics Data System (ADS)

Mathieu, Robert D.; Milliman, Katelyn; Geller, Aaron M.; Gosnell, Natalie

2010-08-01

``Anomalous'' stars, such as blue stragglers and more recently sub- subgiants, have been an enduring challenge for stellar evolution theory. It is now clear that in star clusters these systems are closely linked to the binary star populations. Furthermore, sophisticated N-body models show that stellar dynamical processes play a central role in the formation of such anomalous stars. These stars trace the interface between the classical fields of stellar evolution and stellar dynamics. We propose to expand our highly successful radial-velocity survey to include two new rich open clusters NGC 7789 (1.8 Gyr, -0.1 dex) and NGC 2506 (2.1 Gyr, -0.4 dex) as part of the WIYN Open Cluster Study (WOCS). Though these two clusters are both of intermediate age and of similar richness, they have quite different blue straggler populations. NGC 2506 has only 10 known blue stragglers, while NGC 7789 has at least 27, among the largest known populations of blue stragglers in an open cluster. Defining the hard-binary populations in these two clusters is critical for understanding the factors that determine blue straggler production rates. Our proposed observations will establish the hard- binary fraction and frequency distributions of orbital parameters (periods, eccentricities, mass-ratios, etc.) for orbital periods approaching the hard-soft boundary, and will provide a comprehensive survey of the blue stragglers and other anomalous stars, including secure cluster memberships and binary properties. These data will then form direct constraints for detailed N-body open cluster simulations from which we will study the impact of the hard-binary population on the production rates and mechanisms of blue stragglers.

The formation and evolution of M33 as revealed by its star clusters

NASA Astrophysics Data System (ADS)

San Roman, Izaskun

2012-03-01

Numerical simulations based on the Lambda-Cold Dark Matter (Λ-CDM) model predict a scenario consistent with observational evidence in terms of the build-up of Milky Way-like halos. Under this scenario, large disk galaxies derive from the merger and accretion of many smaller subsystems. However, it is less clear how low-mass spiral galaxies fit into this picture. The best way to answer this question is to study the nearest example of a dwarf spiral galaxy, M33. We will use star clusters to understand the structure, kinematics and stellar populations of this galaxy. Star clusters provide a unique and powerful tool for studying the star formation histories of galaxies. In particular, the ages and metallicities of star clusters bear the imprint of the galaxy formation process. We have made use of the star clusters to uncover the formation and evolution of M33. In this dissertation, we have carried out a comprehensive study of the M33 star cluster system, including deep photometry as well as high signal-to-noise spectroscopy. In order to mitigate the significant incompleteness presents in previous catalogs, we have conducted ground-based and space-based photometric surveys of M33 star clusters. Using archival images, we have analyzed 12 fields using the Advanced Camera for Surveys Wide Field Channel onboard the Hubble Space Telescope (ACS/HST) along the major axis of the galaxy. We present integrated photometry and color-magnitude diagrams for 161 star clusters in M33, of which 115 were previously uncataloged. This survey extends the depth of the existing M33 cluster catalogs by ˜ 1 mag. We have expanded our search through a photometric survey in a 1° x 1° area centered on M33 using the MegaCam camera on the 3.6m Canada-France-Hawaii Telescope (CFHT). In this work we discuss the photometric properties of the sample, including color-color diagrams of 599 new candidate stellar clusters, and 204 confirmed clusters. Comparisons with models of simple stellar populations suggest a large range of ages some as old as ˜ 10 Gyr. In addition, we find in the color-color diagrams a significant population of very young clusters (< 10 Myr) possessing nebular emission. Analysis of the radial density distribution suggests that the cluster system of M33 has suffered from significant depletion, possibly due to interactions with M31. To further understand the properties of M33 star clusters, we have carried out a morphological study 161 star clusters in M33 using ACS/HST images. We have obtained, for the first time, ellipticities, position angles, and surface brightness profiles of a statistically significant number of clusters. Ellipticities show that, on average, M33 clusters are more flattened than those of the Milky Way and M31, and more similar to clusters in the Small Magellanic Cloud. The ellipticities do not show any correlation with age or mass, suggesting that rotation is not the main cause of elongation in the M33 clusters. The position angles of the clusters show a bimodality with a strong peak perpendicular to the position angle of the galaxy. These results support the notion that tidal forces are the reason for the cluster flattening. We have fit analytical models to the surface brightness profiles, and derived structural parameters. The overall analysis shows several differences between the structural properties of the M33 cluster system and cluster systems in nearby galaxies. Finally, we have performed a spectroscopic study of star clusters in the above mentioned catalog. We present high-precision velocity measures of 45 star clusters, based on observations from the 10.4m Gran Telescopio Canarias (GTC) using OSIRIS and 4.2m William Herschel Telescope (WHT) using WYFFOS. All the clusters have been previously confirmed using HST imaging, and ages and integrated photometry are known. The velocity of the clusters with respect to local disk motion increases with age for young and intermediate clusters. The mean dispersion velocity for the intermediate age clusters in our sample is significantly larger than in previous studies. Analysis of these velocities along the major axis of the galaxy show no net rotation of the intermediate age subsample. The small number of old clusters in our sample does not allow for any conclusive evidence in that age division.

Quality of life instruments used in mental health research: properties and utilization.

PubMed

Prigent, Amélie; Simon, Sandrine; Durand-Zaleski, Isabelle; Leboyer, Marion; Chevreul, Karine

2014-01-30

Quality of life (QoL) assessment is increasingly used in mental health. Multiple instruments exist, but the conditions for choosing one instrument over another for purposes of a specific study are not clear. We performed a systematic review to identify the QoL instruments used in mental health. The instruments were systematically described regarding their intrinsic properties (e.g., generic v. disease-specific) and their characteristics of utilization in studies (e.g., study objectives). Using cluster analyses, we investigated the existence of similar instruments with respect to each of these sets of characteristics and studied potential links between instruments' intrinsic properties and their characteristics of utilization. We included 149 studies in which 56 distinct instruments were used. Similarities were found among instruments in terms of their intrinsic properties as well as their characteristics of utilization, leading to the construction of four clusters of instruments in each case. However, no relevant links were identified between instruments' intrinsic properties and their characteristics of utilization, suggesting that the choice of QoL instruments did not depend on their properties. A consensus about common QoL instruments must be reached to facilitate the choice of instruments, the comparison of results and thus to have an impact on clinical and policy decision-making. © 2013 Published by Elsevier Ireland Ltd.

Synthesis, Characterization and Application of Water-soluble Gold and Silver Nanoclusters

NASA Astrophysics Data System (ADS)

Kumar, Santosh

The term `nanotechnology' has emerged as a buzzword since the last few decades. It has found widespread applications across disciplines, from medicine to energy. The synthesis of gold and silver nanoclusters has found much excitement, due to their novel material properties. Seminal work by various groups, including ours, has shown that the size of these clusters can be controlled with atomic precision. This control gives access to tuning the optical and electronic properties. The majority of nanoclusters reported thus far are not water soluble, which limit their applications in biology that requires water-solubility. Going from organic to aqueous phase is by no means a simple task, as it is associated with many challenges. Their stability in the presence of oxygen, difficulty in characterization, and separation of pure nanoclusters are some of the major bottlenecks associated with the synthesis of water-soluble gold nanoclusters. Water-soluble gold nanoclusters hold great potential in biological labeling, bio-catalysis and nano-bioconjugates. To overcome this problem, a new ligand with structural rigidity is needed. After considering various possibilities, we chose Captopril as a candidate ligand. In my thesis research, the synthesis of Au25 nanocluster capped with captopril has been reported. Captopril-protected Au25 nanocluster showed significantly higher thermal stability and enhanced chiroptical properties than the Glutathione-capped cluster, which confirms our initial rationale, that the ligand is critical in protecting the nanocluster. The optical absorption properties of these Au25 nanoclusters are studied and compared to the plasmonic nanoparticles. The high thermal stability and solubility of Au25 cluster capped with Captopril motivated us to explore this ligand for the synthesis of other gold clusters. Captopril is a chiral molecule with two chiral centers. The chiral ligand can induce chirality to the overall cluster, even if the core is achiral. Therefore, to obtain Au38 clusters as an enantiomer, the ligand employed should be chiral. The enantioselective synthesis of Au 38 capped with different chiral ligands has been reported and their chiroptical properties have been compared. The synthesis of a series of water-soluble Au nanoclusters has motivated us to study the effect of capping ligands and the core-size on their steady-state and time-resolved fluorescence properties, since the photoluminescence properties are particularly important for bioimaging and biomedical applications of nanoclusters. To gain fundamental insights into the origin of luminescence in nanoclusters, the effect of temperature on the fluorescence properties of these clusters has also been studied. The different sized nanoclusters ranging from a few dozen atoms to hundreds of atoms form a bridge between discrete atoms and the plasmonic nanocrystals; the latter involves essentially collective electron excitation-a phenomenon well explained by classical physics as opposed to quantum physics. The central question is: at what size does this transition from quantum behavior to classical behavior occur? To unravel this, we have successfully synthesized a series of silver nanoclusters. The precise formula assignment and their structural determination are still ongoing. We have successfully demonstrated the application of these water-soluble Au nanoclusters in photodynamic therapy for the treatment of cancer. We have successfully demonstrated that Au nanocluster system can produce singlet oxygen without the presence of any organic photosensitizers. In a collaborative project with Dr. Peteanu's group, the quenching efficiency of organic dyes by these water soluble nanoclusters is studied in different systems. Overall, this thesis outlines the successful synthesis of a family of water-soluble nanoclusters, their optical, chiroptical and fluorescence properties, as well as some applications of these nanoclusters.

Study of lithium cation in water clusters: based on atom-bond electronegativity equalization method fused into molecular mechanics.

PubMed

Li, Xin; Yang, Zhong-Zhi

2005-05-12

We present a potential model for Li(+)-water clusters based on a combination of the atom-bond electronegativity equalization and molecular mechanics (ABEEM/MM) that is to take ABEEM charges of the cation and all atoms, bonds, and lone pairs of water molecules into the intermolecular electrostatic interaction term in molecular mechanics. The model allows point charges on cationic site and seven sites of an ABEEM-7P water molecule to fluctuate responding to the cluster geometry. The water molecules in the first sphere of Li(+) are strongly structured and there is obvious charge transfer between the cation and the water molecules; therefore, the charge constraint on the ionic cluster includes the charged constraint on the Li(+) and the first-shell water molecules and the charge neutrality constraint on each water molecule in the external hydration shells. The newly constructed potential model based on ABEEM/MM is first applied to ionic clusters and reproduces gas-phase state properties of Li(+)(H(2)O)(n) (n = 1-6 and 8) including optimized geometries, ABEEM charges, binding energies, frequencies, and so on, which are in fair agreement with those measured by available experiments and calculated by ab initio methods. Prospects and benefits introduced by this potential model are pointed out.

Physical, Spatial, and Molecular Aspects of Extracellular Matrix of In Vivo Niches and Artificial Scaffolds Relevant to Stem Cells Research

PubMed Central

Akhmanova, Maria; Osidak, Egor; Domogatsky, Sergey; Rodin, Sergey; Domogatskaya, Anna

2015-01-01

Extracellular matrix can influence stem cell choices, such as self-renewal, quiescence, migration, proliferation, phenotype maintenance, differentiation, or apoptosis. Three aspects of extracellular matrix were extensively studied during the last decade: physical properties, spatial presentation of adhesive epitopes, and molecular complexity. Over 15 different parameters have been shown to influence stem cell choices. Physical aspects include stiffness (or elasticity), viscoelasticity, pore size, porosity, amplitude and frequency of static and dynamic deformations applied to the matrix. Spatial aspects include scaffold dimensionality (2D or 3D) and thickness; cell polarity; area, shape, and microscale topography of cell adhesion surface; epitope concentration, epitope clustering characteristics (number of epitopes per cluster, spacing between epitopes within cluster, spacing between separate clusters, cluster patterns, and level of disorder in epitope arrangement), and nanotopography. Biochemical characteristics of natural extracellular matrix molecules regard diversity and structural complexity of matrix molecules, affinity and specificity of epitope interaction with cell receptors, role of non-affinity domains, complexity of supramolecular organization, and co-signaling by growth factors or matrix epitopes. Synergy between several matrix aspects enables stem cells to retain their function in vivo and may be a key to generation of long-term, robust, and effective in vitro stem cell culture systems. PMID:26351461

Evaluating the component contribution to nonlinear optical performances using stable [Ni4O4] cuboidal clusters as models.

PubMed

Hao, Zhi-Min; Chao, Meng-Yao; Liu, Yan; Song, Ying-Lin; Yang, Jun-Yi; Ding, Lifeng; Zhang, Wen-Hua; Lang, Jian-Ping

2018-06-19

Five stable clusters sharing the cuboidal [Ni4O4] skeleton are subjected to third-order nonlinear optical (NLO) property measurements. Preliminary results suggest that the NLO property is largely defined by the cluster core skeleton and the directly coordinated atoms, with limited contribution from the heavy atoms peripherally attached to the aromatic ligands.

First-principle study of structural, electronic and magnetic properties of (FeC)n (n = 1-8) and (FeC)8TM (TM = V, Cr, Mn and Co) clusters.

PubMed

Li, Cheng-Gang; Zhang, Jie; Zhang, Wu-Qin; Tang, Ya-Nan; Ren, Bao-Zeng; Hu, Yan-Fei

2017-12-13

The structural, electronic and magnetic properties of the (FeC) n (n = 1-8) clusters are studied using the unbiased CALYPSO structure search method and density functional theory. A combination of the PBE functional and 6-311 + G* basis set is used for determining global minima on potential energy surfaces of (FeC) n clusters. Relatively stabilities are analyzed via computing their binding energies, second order difference and HOMO-LUMO gaps. In addition, the origin of magnetic properties, spin density and density of states are discussed in detail, respectively. At last, based on the same computational method, the structures, magnetic properties and density of states are systemically investigated for the 3d (V, Cr, Mn and Co) atom doped (FeC) 8 cluster.

Properties of small Ar sub N-1 K/+/ ionic clusters

NASA Technical Reports Server (NTRS)

Etters, R. D.; Danilowicz, R.; Dugan, J.

1977-01-01

A self-consistent formalism is developed that, based upon a many-body potential, dynamically determines the thermodynamic properties of ionic clusters without an a priori designation of the equilibrium structures. Aggregates consisting of a single closed shell K(+) ion and N-1 isoelectronic argon atoms were studied. The clusters form crystallites at low temperatures, and melting transitions and spontaneous dissociations are indicated. The results confirm experimental evidence that shows that ionic clusters become less stable with increasing N. The crystallite structures formed by four different clusters are isosceles triangle, skewed form, octahedron with ion in the middle, and icosahedron with the ion in the middle.

Hidden electronic rule in the “cluster-plus-glue-atom” model

PubMed Central

Du, Jinglian; Dong, Chuang; Melnik, Roderick; Kawazoe, Yoshiyuki; Wen, Bin

2016-01-01

Electrons and their interactions are intrinsic factors to affect the structure and properties of materials. Based on the “cluster-cluster-plus-glue-atom” model, an electron counting rule for complex metallic alloys (CMAs) has been revealed in this work (i. e. the CPGAMEC rule). Our results on the cluster structure and electron concentration of CMAs with apparent cluster features, indicate that the valence electrons’ number per unit cluster formula for these CMAs are specific constants of eight-multiples and twelve-multiples. It is thus termed as specific electrons cluster formula. This CPGAMEC rule has been demonstrated as a useful guidance to direct the design of CMAs with desired properties, while its practical applications and underlying mechanism have been illustrated on the basis of CMAs’ cluster structural features. Our investigation provides an aggregate picture with intriguing electronic rule and atomic structural features of CMAs. PMID:27642002

Extracting Galaxy Cluster Gas Inhomogeneity from X-Ray Surface Brightness: A Statistical Approach and Application to Abell 3667

NASA Astrophysics Data System (ADS)

Kawahara, Hajime; Reese, Erik D.; Kitayama, Tetsu; Sasaki, Shin; Suto, Yasushi

2008-11-01

Our previous analysis indicates that small-scale fluctuations in the intracluster medium (ICM) from cosmological hydrodynamic simulations follow the lognormal probability density function. In order to test the lognormal nature of the ICM directly against X-ray observations of galaxy clusters, we develop a method of extracting statistical information about the three-dimensional properties of the fluctuations from the two-dimensional X-ray surface brightness. We first create a set of synthetic clusters with lognormal fluctuations around their mean profile given by spherical isothermal β-models, later considering polytropic temperature profiles as well. Performing mock observations of these synthetic clusters, we find that the resulting X-ray surface brightness fluctuations also follow the lognormal distribution fairly well. Systematic analysis of the synthetic clusters provides an empirical relation between the three-dimensional density fluctuations and the two-dimensional X-ray surface brightness. We analyze Chandra observations of the galaxy cluster Abell 3667, and find that its X-ray surface brightness fluctuations follow the lognormal distribution. While the lognormal model was originally motivated by cosmological hydrodynamic simulations, this is the first observational confirmation of the lognormal signature in a real cluster. Finally we check the synthetic cluster results against clusters from cosmological hydrodynamic simulations. As a result of the complex structure exhibited by simulated clusters, the empirical relation between the two- and three-dimensional fluctuation properties calibrated with synthetic clusters when applied to simulated clusters shows large scatter. Nevertheless we are able to reproduce the true value of the fluctuation amplitude of simulated clusters within a factor of 2 from their two-dimensional X-ray surface brightness alone. Our current methodology combined with existing observational data is useful in describing and inferring the statistical properties of the three-dimensional inhomogeneity in galaxy clusters.

Saccharin Aza Bioisosteres-Synthesis and Preclinical Property Comparisons.

PubMed

Chen, Yantao; Aurell, Carl-Johan; Pettersen, Anna; Lewis, Richard J; Hayes, Martin A; Lepistö, Matti; Jonson, Anna C; Leek, Hanna; Thunberg, Linda

2017-06-08

Saccharin is a well-known scaffold in drug discovery. Herein, we report the synthesis and preclinical property comparisons of three bioisosteres of saccharin: aza-pseudosaccharins (cluster B ), and two new types of aza-saccharins (clusters C and D ). We demonstrate a convenient protocol to selectively synthesize products in cluster C or D when primary amines are used. Preclinical characterization of selected matched-pair products is reported. Through comparison of two diastereomers, we highlight how stereochemistry affects the preclinical properties. Given that saccharin-based derivatives are widely used in many chemistry fields, we foresee that structures exemplified by clusters C and D offer new opportunities for novel drug design, creating a chiral center on the sulfur atom and the option of substitution at two different nitrogens.

Determination of bulk properties of tropical cloud clusters from large scale heat and moisture budgets, appendix B

NASA Technical Reports Server (NTRS)

Yanai, M.; Esbensen, S.; Chu, J.

1972-01-01

The bulk properties of tropical cloud clusters, as the vertical mass flux, the excess temperature, and moisture and the liquid water content of the clouds, are determined from a combination of the observed large-scale heat and moisture budgets over an area covering the cloud cluster, and a model of a cumulus ensemble which exchanges mass, heat, vapor and liquid water with the environment through entrainment and detrainment. The method also provides an understanding of how the environmental air is heated and moistened by the cumulus convection. An estimate of the average cloud cluster properties and the heat and moisture balance of the environment, obtained from 1956 Marshall Islands data, is presented.

Massive and refined: A sample of large galaxy clusters simulated at high resolution. I: Thermal gas and properties of shock waves

NASA Astrophysics Data System (ADS)

Vazza, F.; Brunetti, G.; Gheller, C.; Brunino, R.

2010-11-01

We present a sample of 20 massive galaxy clusters with total virial masses in the range of 6 × 10 14 M ⊙ ⩽ Mvir ⩽ 2 × 10 15 M ⊙, re-simulated with a customized version of the 1.5. ENZO code employing adaptive mesh refinement. This technique allowed us to obtain unprecedented high spatial resolution (≈25 kpc/h) up to the distance of ˜3 virial radii from the clusters center, and makes it possible to focus with the same level of detail on the physical properties of the innermost and of the outermost cluster regions, providing new clues on the role of shock waves and turbulent motions in the ICM, across a wide range of scales. In this paper, a first exploratory study of this data set is presented. We report on the thermal properties of galaxy clusters at z = 0. Integrated and morphological properties of gas density, gas temperature, gas entropy and baryon fraction distributions are discussed, and compared with existing outcomes both from the observational and from the numerical literature. Our cluster sample shows an overall good consistency with the results obtained adopting other numerical techniques (e.g. Smoothed Particles Hydrodynamics), yet it provides a more accurate representation of the accretion patterns far outside the cluster cores. We also reconstruct the properties of shock waves within the sample by means of a velocity-based approach, and we study Mach numbers and energy distributions for the various dynamical states in clusters, giving estimates for the injection of Cosmic Rays particles at shocks. The present sample is rather unique in the panorama of cosmological simulations of massive galaxy clusters, due to its dynamical range, statistics of objects and number of time outputs. For this reason, we deploy a public repository of the available data, accessible via web portal at http://data.cineca.it.

Spectral reflectance of surface soils - A statistical analysis

NASA Technical Reports Server (NTRS)

Crouse, K. R.; Henninger, D. L.; Thompson, D. R.

1983-01-01

The relationship of the physical and chemical properties of soils to their spectral reflectance as measured at six wavebands of Thematic Mapper (TM) aboard NASA's Landsat-4 satellite was examined. The results of performing regressions of over 20 soil properties on the six TM bands indicated that organic matter, water, clay, cation exchange capacity, and calcium were the properties most readily predicted from TM data. The middle infrared bands, bands 5 and 7, were the best bands for predicting soil properties, and the near infrared band, band 4, was nearly as good. Clustering 234 soil samples on the TM bands and characterizing the clusters on the basis of soil properties revealed several clear relationships between properties and reflectance. Discriminant analysis found organic matter, fine sand, base saturation, sand, extractable acidity, and water to be significant in discriminating among clusters.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fernando, Amendra; Weerawardene, K. L. Dimuthu M.; Karimova, Natalia V.

Here, metal, metal oxide, and metal chalcogenide materials have a wide variety of applications. For example, many metal clusters and nanoparticles are used as catalysts for reactions varying from the oxidation of carbon monoxide to the reduction of protons to hydrogen gas. Noble metal nanoparticles have unique optical properties such as a surface plasmon resonance for large nanoparticles that yield applications in sensing and photonics. In addition, a number of transition metal clusters are magnetic. Metal oxide clusters and surfaces are commonly used as catalysts for reactions such as water splitting. Both metal oxide and metal chalcogenide materials can bemore » semiconducting, which leads to applications in sensors, electronics, and solar cells. Many researchers have been interested in studying nanoparticles and/or small clusters of these materials. Some of the system sizes under investigation have been experimentally synthesized, which enables direct theory–experiment comparison. Other clusters that have been examined theoretically are of interest as models of larger systems or surfaces. Often, the size-dependence of their properties such as their HOMO–LUMO gap, magnetic properties, optical properties, etc., is of interest.« less

Globular cluster systems as tracers of environmental effects on Virgo early-type dwarfs

NASA Astrophysics Data System (ADS)

Sánchez-Janssen, R.; Aguerri, J. A. L.

2012-08-01

Early-type dwarfs (dEs) are by far the most abundant galaxy population in nearby clusters. Whether these objects are primordial, or the recent end products of the different physical mechanisms that can transform galaxies once they enter these high-density environments, is still a matter of debate. Here we present a novel approach to test these scenarios by comparing the properties of the globular cluster systems (GCSs) of Virgo dEs and their potential progenitors with simple predictions from gravitational and hydrodynamical interaction models. We show that low-mass (M★ ≲ 2 × 108 M⊙) dEs have GCSs consistent with the descendants of gas-stripped late-type dwarfs. On the other hand, higher mass dEs have properties - including the high mass specific frequencies of their GCSs and their concentrated spatial distribution within Virgo - incompatible with a recent, environmentally driven evolution. They mostly comprise nucleated systems, but also dEs with recent star formation and/or disc features. Bright, nucleated dEs appear to be a population that has long resided within the cluster potential well, but have surprisingly managed to retain very rich and spatially extended GCSs - possibly an indication of high total masses. Our analysis does not favour violent evolutionary mechanisms that result in significant stellar mass-losses, but more gentle processes involving gas removal by a combination of internal and external factors, and highlights the relevant role of initial conditions. Additionally, we briefly comment on the origin of luminous cluster S0 galaxies.

Non-thermal pressure in the outskirts of Abell 2142

NASA Astrophysics Data System (ADS)

Fusco-Femiano, Roberto; Lapi, Andrea

2018-03-01

Clumping and turbulence are expected to affect the matter accreted on to the outskirts of galaxy clusters. To determine their impact on the thermodynamic properties of Abell 2142, we perform an analysis of the X-ray temperature data from XMM-Newton via our SuperModel, a state-of-the-art tool for investigating the astrophysics of the intracluster medium already tested on many individual clusters (since Cavaliere, Lapi & Fusco-Femiano 2009). Using the gas density profile corrected for clumpiness derived by Tchernin et al. (2016), we find evidence for the presence of a non-thermal pressure component required to sustain gravity in the cluster outskirts of Abell 2142, that amounts to about 30 per cent of the total pressure at the virial radius. The presence of the non-thermal component implies the gas fraction to be consistent with the universal value at the virial radius and the electron thermal pressure profile to be in good agreement with that inferred from the SZ data. Our results indicate that the presence of gas clumping and of a non-thermal pressure component are both necessary to recover the observed physical properties in the cluster outskirts. Moreover, we stress that an alternative method often exploited in the literature (included Abell 2142) to determine the temperature profile kBT = Pe/ne basing on a combination of the Sunyaev-Zel'dovich (SZ) pressure Pe and of the X-ray electron density ne does not allow us to highlight the presence of non-thermal pressure support in the cluster outskirts.

The Zn12O12 cluster-assembled nanowires as a highly sensitive and selective gas sensor for NO and NO2.

PubMed

Yong, Yongliang; Su, Xiangying; Zhou, Qingxiao; Kuang, Yanmin; Li, Xiaohong

2017-12-13

Motivated by the recent realization of cluster-assembled nanomaterials as gas sensors, first-principles calculations are carried out to explore the stability and electronic properties of Zn 12 O 12 cluster-assembled nanowires and the adsorption behaviors of environmental gases on the Zn 12 O 12 -based nanowires, including CO, NO, NO 2 , SO 2 , NH 3 , CH 4 , CO 2 , O 2 and H 2 . Our results indicate that the ultrathin Zn 12 O 12 cluster-assembled nanowires are particularly thermodynamic stable at room temperature. The CO, NO, NO 2 , SO 2 , and NH 3 molecules are all chemisorbed on the Zn 12 O 12 -based nanowires with reasonable adsorption energies, but CH 4 , CO 2 , O 2 and H 2 molecules are only physically adsorbed on the nanowire. The electronic properties of the Zn 12 O 12 -based nanowire present dramatic changes after the adsorption of the NO and NO 2 molecules, especially their electric conductivity and magnetic properties, however, the other molecules adsorption hardly change the electric conductivity of the nanowire. Meanwhile, the recovery time of the nanowire sensor at T = 300 K is estimated at 1.5 μs and 16.7 μs for NO and NO 2 molecules, respectively. Furthermore, the sensitivities of NO and NO 2 are much larger than that of the other molecules. Our results thus conclude that the Zn 12 O 12 -based nanowire is a potential candidate for gas sensors with highly sensitivity for NO and NO 2 .

Structural and magnetic evolution of bimetallic MnAu clusters driven by asymmetric atomic migration.

PubMed

Wei, Xiaohui; Zhou, Rulong; Lefebvre, Williams; He, Kai; Le Roy, Damien; Skomski, Ralph; Li, Xingzhong; Shield, Jeffrey E; Kramer, Matthew J; Chen, Shuang; Zeng, Xiao Cheng; Sellmyer, David J

2014-03-12

The nanoscale structural, compositional, and magnetic properties are examined for annealed MnAu nanoclusters. The MnAu clusters order into the L1(0) structure, and monotonic size-dependences develop for the composition and lattice parameters, which are well reproduced by our density functional theory calculations. Simultaneously, Mn diffusion forms 5 Å nanoshells on larger clusters inducing significant magnetization in an otherwise antiferromagnetic system. The differing atomic mobilities yield new cluster nanostructures that can be employed generally to create novel physical properties.

The smart cluster method. Adaptive earthquake cluster identification and analysis in strong seismic regions

NASA Astrophysics Data System (ADS)

Schaefer, Andreas M.; Daniell, James E.; Wenzel, Friedemann

2017-07-01

Earthquake clustering is an essential part of almost any statistical analysis of spatial and temporal properties of seismic activity. The nature of earthquake clusters and subsequent declustering of earthquake catalogues plays a crucial role in determining the magnitude-dependent earthquake return period and its respective spatial variation for probabilistic seismic hazard assessment. This study introduces the Smart Cluster Method (SCM), a new methodology to identify earthquake clusters, which uses an adaptive point process for spatio-temporal cluster identification. It utilises the magnitude-dependent spatio-temporal earthquake density to adjust the search properties, subsequently analyses the identified clusters to determine directional variation and adjusts its search space with respect to directional properties. In the case of rapid subsequent ruptures like the 1992 Landers sequence or the 2010-2011 Darfield-Christchurch sequence, a reclassification procedure is applied to disassemble subsequent ruptures using near-field searches, nearest neighbour classification and temporal splitting. The method is capable of identifying and classifying earthquake clusters in space and time. It has been tested and validated using earthquake data from California and New Zealand. A total of more than 1500 clusters have been found in both regions since 1980 with M m i n = 2.0. Utilising the knowledge of cluster classification, the method has been adjusted to provide an earthquake declustering algorithm, which has been compared to existing methods. Its performance is comparable to established methodologies. The analysis of earthquake clustering statistics lead to various new and updated correlation functions, e.g. for ratios between mainshock and strongest aftershock and general aftershock activity metrics.

Star Cluster Formation in Cosmological Simulations. I. Properties of Young Clusters

NASA Astrophysics Data System (ADS)

Li, Hui; Gnedin, Oleg Y.; Gnedin, Nickolay Y.; Meng, Xi; Semenov, Vadim A.; Kravtsov, Andrey V.

2017-01-01

We present a new implementation of star formation in cosmological simulations by considering star clusters as a unit of star formation. Cluster particles grow in mass over several million years at the rate determined by local gas properties, with high time resolution. The particle growth is terminated by its own energy and momentum feedback on the interstellar medium. We test this implementation for Milky Way-sized galaxies at high redshift by comparing the properties of model clusters with observations of young star clusters. We find that the cluster initial mass function is best described by a Schechter function rather than a single power law. In agreement with observations, at low masses the logarithmic slope is α ≈ 1.8{--}2, while the cutoff at high mass scales with the star formation rate (SFR). A related trend is a positive correlation between the surface density of the SFR and fraction of stars contained in massive clusters. Both trends indicate that the formation of massive star clusters is preferred during bursts of star formation. These bursts are often associated with major-merger events. We also find that the median timescale for cluster formation ranges from 0.5 to 4 Myr and decreases systematically with increasing star formation efficiency. Local variations in the gas density and cluster accretion rate naturally lead to the scatter of the overall formation efficiency by an order of magnitude, even when the instantaneous efficiency is kept constant. Comparison of the formation timescale with the observed age spread of young star clusters provides an additional important constraint on the modeling of star formation and feedback schemes.

Weighted similarity-based clustering of chemical structures and bioactivity data in early drug discovery.

PubMed

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.

The influence of containerless undercooling and rapid solid-state quenching on the superconductive and magnetic properties of some clustering alloy systems

NASA Technical Reports Server (NTRS)

Collings, E. W.

1984-01-01

The properties of clustering alloy systems and the manner in which they are influenced by rapid quenching from a containerless undercooled melt are discussed. It was postulated that rapid quenching under such conditions would result in highly disordered metastable alloys, and furthermore, that alloys in such conditions would possess physical properties characteristically different from those of alloys in the annealed equilibrium state. The scope of the program is essentially to gauge the influence of containerless undercooling on the submicrostructure of clustering-type alloys, using certain physical properties as diagnostic tools. Microstructures and macrostructures were to be examined using optical- and scanning-electron microscopy.

Mapping Dark Matter in Simulated Galaxy Clusters

NASA Astrophysics Data System (ADS)

Bowyer, Rachel

2018-01-01

Galaxy clusters are the most massive bound objects in the Universe with most of their mass being dark matter. Cosmological simulations of structure formation show that clusters are embedded in a cosmic web of dark matter filaments and large scale structure. It is thought that these filaments are found preferentially close to the long axes of clusters. We extract galaxy clusters from the simulations "cosmo-OWLS" in order to study their properties directly and also to infer their properties from weak gravitational lensing signatures. We investigate various stacking procedures to enhance the signal of the filaments and large scale structure surrounding the clusters to better understand how the filaments of the cosmic web connect with galaxy clusters. This project was supported in part by the NSF REU grant AST-1358980 and by the Nantucket Maria Mitchell Association.

Analysis of Basis Weight Uniformity of Microfiber Nonwovens and Its Impact on Permeability and Filtration Properties

NASA Astrophysics Data System (ADS)

Amirnasr, Elham

It is widely recognized that nonwoven basis weight non-uniformity affects various properties of nonwovens. However, few studies can be found in this topic. The development of uniformity definition and measurement methods and the study of their impact on various web properties such as filtration properties and air permeability would be beneficial both in industrial applications and in academia. They can be utilized as a quality control tool and would provide insights about nonwoven behaviors that cannot be solely explained by average values. Therefore, for quantifying nonwoven web basis weight uniformity we purse to develop an optical analytical tool. The quadrant method and clustering analysis was utilized in an image analysis scheme to help define "uniformity" and its spatial variation. Implementing the quadrant method in an image analysis system allows the establishment of a uniformity index that can be used to quantify the degree of uniformity. Clustering analysis has also been modified and verified using uniform and random simulated images with known parameters. Number of clusters and cluster properties such as cluster size, member and density was determined. We also utilized this new measurement method to evaluate uniformity of nonwovens produced with different processes and investigated impacts of uniformity on filtration and permeability. The results of quadrant method shows that uniformity index computed from quadrant method demonstrate a good range for non-uniformity of nonwoven webs. Clustering analysis is also been applied on reference nonwoven with known visual uniformity. From clustering analysis results, cluster size is promising to be used as uniformity parameter. It is been shown that non-uniform nonwovens has provide lager cluster size than uniform nonwovens. It was been tried to find a relationship between web properties and uniformity index (as a web characteristic). To achieve this, filtration properties, air permeability, solidity and uniformity index of meltblown and spunbond samples was measured. Results for filtration test show some deviation between theoretical and experimental filtration efficiency by considering different types of fiber diameter. This deviation can occur due to variation in basis weight non-uniformity. So an appropriate theory is required to predict the variation of filtration efficiency with respect to non-uniformity of nonwoven filter media. And the results for air permeability test showed that uniformity index determined by quadrant method and measured properties have some relationship. In the other word, air permeability decreases as uniformity index on nonwoven web increase.

Probing the Structures and Electronic Properties of Dual-Phosphorus-Doped Gold Cluster Anions (AunP-2, n = 1–8): A Density functional Theory Investigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Kang-Ming; Huang, Teng; Liu, Yi-Rong

2015-07-29

The geometries of gold clusters doped with two phosphorus atoms, (AunP-2, n = 1–8) were investigated using density functional theory (DFT) methods. Various two-dimensional (2D) and three-dimensional (3D) structures of the doped clusters were studied. The results indicate that the structures of dual-phosphorus-doped gold clusters exhibit large differences from those of pure gold clusters with small cluster sizes. In our study, as for Au6P-2, two cis–trans isomers were found. The global minimum of Au8P-2 presents a similar configuration to that of Au-20, a pyramid-shaped unit, and the potential novel optical and catalytic properties of this structure warrant further attention. Themore » higher stability of AunP-2 clusters relative to Au-n+2 (n = 1–8) clusters was verified based on various energy parameters, and the results indicate that the phosphorus atom can improve the stabilities of the gold clusters. We then explored the evolutionary path of (n = 1–8) clusters. We found that AunP-2 clusters exhibit the 2D–3D structural transition at n = 6, which is much clearer and faster than that of pure gold clusters and single-phosphorus-doped clusters. The electronic properties of AunP-2 (n = 1–8) were then investigated. The photoelectron spectra provide additional fundamental information on the structures and molecular orbitals shed light on the evolution of AunP-2 (n = 1–8). Natural bond orbital (NBO) described the charge distribution in stabilizing structures and revealed the strong relativistic effects of the gold atoms.« less

The old open cluster NGC 2112: updated estimates of fundamental parameters based on a membership analysis†

NASA Astrophysics Data System (ADS)

Carraro, G.; Villanova, S.; Demarque, P.; Moni Bidin, C.; McSwain, M. V.

2008-05-01

We report on a new, wide-field (20 × 20 arcmin2), multicolour (UBVI), photometric campaign in the area of the nearby old open cluster NGC 2112. At the same time, we provide medium-resolution spectroscopy of 35 (and high-resolution of additional 5) red giant and turn-off stars. This material is analysed with the aim to update the fundamental parameters of this traditionally difficult cluster, which is very sparse and suffers from heavy field star contamination. Among the 40 stars with spectra, we identified 21 bona fide radial velocity members which allow us to put more solid constraints on the cluster's metal abundance, long suggested to be as low as the metallicity of globulars. As indicated earlier by us on a purely photometric basis, the cluster [Fe/H] abundance is slightly supersolar ([Fe/H] = 0.16 +/- 0.03) and close to the Hyades value, as inferred from a detailed abundance analysis of three of the five stars with higher resolution spectra. Abundance ratios are also marginally supersolar. Based on this result, we revise the properties of NGC 2112 using stellar models from the Padova and Yale-Yonsei groups. For this metal abundance, we find that the cluster's age, reddening and distance values are 1.8 Gyr, 0.60 mag and 940 pc, respectively. Both the Yale-Yonsei and Padova models predict the same values for the fundamental parameters within the errors. Overall, NGC 2112 is a typical solar neighbourhood, thin-disc star cluster, sharing the same chemical properties of F-G stars and open clusters close to the Sun. This investigation outlines the importance of a detailed membership analysis in the study of disc star clusters. This paper includes data gathered with the 6.5 Magellan Telescopes, located at Las Campanas Observatory, Chile. The data discussed in this paper will be made available at the WEBDA open cluster data base http://www.univie.ac.at/webda, which is maintained by E. Paunzen and J.-C. Mermilliod. ‡ E-mail: gcarraro@eso.org (GC); sandro.villanova@unipd.it (SV); demarque@astro.yale.edu (PD); mbidin@das.uchile.cl (CMB); mcswain@lehigh.edu(MVM)

Properties of star clusters - I. Automatic distance and extinction estimates

NASA Astrophysics Data System (ADS)

Buckner, Anne S. M.; Froebrich, Dirk

2013-12-01

Determining star cluster distances is essential to analyse their properties and distribution in the Galaxy. In particular, it is desirable to have a reliable, purely photometric distance estimation method for large samples of newly discovered cluster candidates e.g. from the Two Micron All Sky Survey, the UK Infrared Deep Sky Survey Galactic Plane Survey and VVV. Here, we establish an automatic method to estimate distances and reddening from near-infrared photometry alone, without the use of isochrone fitting. We employ a decontamination procedure of JHK photometry to determine the density of stars foreground to clusters and a galactic model to estimate distances. We then calibrate the method using clusters with known properties. This allows us to establish distance estimates with better than 40 per cent accuracy. We apply our method to determine the extinction and distance values to 378 known open clusters and 397 cluster candidates from the list of Froebrich, Scholz & Raftery. We find that the sample is biased towards clusters of a distance of approximately 3 kpc, with typical distances between 2 and 6 kpc. Using the cluster distances and extinction values, we investigate how the average extinction per kiloparsec distance changes as a function of the Galactic longitude. We find a systematic dependence that can be approximated by AH(l) [mag kpc-1] = 0.10 + 0.001 × |l - 180°|/° for regions more than 60° from the Galactic Centre.

Non-thermal emission and dynamical state of massive galaxy clusters from CLASH sample

NASA Astrophysics Data System (ADS)

Pandey-Pommier, M.; Richard, J.; Combes, F.; Edge, A.; Guiderdoni, B.; Narasimha, D.; Bagchi, J.; Jacob, J.

2016-12-01

Massive galaxy clusters are the most violent large scale structures undergoing merger events in the Universe. Based upon their morphological properties in X-rays, they are classified as un-relaxed and relaxed clusters and often host (a fraction of them) different types of non-thermal radio emitting components, viz., 'haloes', 'mini-haloes', 'relics' and 'phoenix' within their Intra Cluster Medium (ICM). The radio haloes show steep (α = -1.2) and ultra steep (α < -1.5) spectral properties at low radio frequencies, giving important insights on the merger (pre or post) state of the cluster. Ultra steep spectrum radio halo emissions are rare and expected to be the dominating population to be discovered via LOFAR and SKA in the future. Further, the distribution of matter (morphological information), alignment of hot X-ray emitting gas from the ICM with the total mass (dark + baryonic matter) and the bright cluster galaxy (BCG) is generally used to study the dynamical state of the cluster. We present here a multi wavelength study on 14 massive clusters from the CLASH survey and show the correlation between the state of their merger in X-ray and spectral properties (1.4 GHz - 150 MHz) at radio wavelengths. Using the optical data we also discuss about the gas-mass alignment, in order to understand the interplay between dark and baryonic matter in massive galaxy clusters.

Evolution of the properties of Al(n)N(n) clusters with size.

PubMed

Costales, Aurora; Blanco, M A; Francisco, E; Pandey, Ravindra; Martín Pendás, A

2005-12-29

A global optimization of stoichiometric (AlN)(n) clusters (n = 1-25, 30, 35, ..., 95, 100) has been performed using the basin-hopping (BH) method and describing the interactions with simple and yet realistic interatomic potentials. The results for the smaller isomers agree with those of previous electronic structure calculations, thus validating the present scheme. The lowest-energy isomers found can be classified in three different categories according to their structural motifs: (i) small clusters (n = 2-5), with planar ring structures and 2-fold coordination, (ii) medium clusters (n = 6-40), where a competition between stacked rings and globular-like empty cages exists, and (iii) large clusters (n > 40), large enough to mix different elements of the previous stage. All the atoms in small and medium-sized clusters are in the surface, while large clusters start to display interior atoms. Large clusters display a competition between tetrahedral and octahedral-like features: the former lead to a lower energy interior in the cluster, while the latter allow for surface terminations with a lower energy. All of the properties studied present different regimes according to the above classification. It is of particular interest that the local properties of the interior atoms do converge to the bulk limit. The isomers with n = 6 and 12 are specially stable with respect to the gain or loss of AlN molecules.

Characterizing Heterogeneity within Head and Neck Lesions Using Cluster Analysis of Multi-Parametric MRI Data

PubMed Central

Borri, Marco; Schmidt, Maria A.; Powell, Ceri; Koh, Dow-Mu; Riddell, Angela M.; Partridge, Mike; Bhide, Shreerang A.; Nutting, Christopher M.; Harrington, Kevin J.; Newbold, Katie L.; Leach, Martin O.

2015-01-01

Purpose To describe a methodology, based on cluster analysis, to partition multi-parametric functional imaging data into groups (or clusters) of similar functional characteristics, with the aim of characterizing functional heterogeneity within head and neck tumour volumes. To evaluate the performance of the proposed approach on a set of longitudinal MRI data, analysing the evolution of the obtained sub-sets with treatment. Material and Methods The cluster analysis workflow was applied to a combination of dynamic contrast-enhanced and diffusion-weighted imaging MRI data from a cohort of squamous cell carcinoma of the head and neck patients. Cumulative distributions of voxels, containing pre and post-treatment data and including both primary tumours and lymph nodes, were partitioned into k clusters (k = 2, 3 or 4). Principal component analysis and cluster validation were employed to investigate data composition and to independently determine the optimal number of clusters. The evolution of the resulting sub-regions with induction chemotherapy treatment was assessed relative to the number of clusters. Results The clustering algorithm was able to separate clusters which significantly reduced in voxel number following induction chemotherapy from clusters with a non-significant reduction. Partitioning with the optimal number of clusters (k = 4), determined with cluster validation, produced the best separation between reducing and non-reducing clusters. Conclusion The proposed methodology was able to identify tumour sub-regions with distinct functional properties, independently separating clusters which were affected differently by treatment. This work demonstrates that unsupervised cluster analysis, with no prior knowledge of the data, can be employed to provide a multi-parametric characterization of functional heterogeneity within tumour volumes. PMID:26398888

The Nature and Origin of UCDs in the Coma Cluster

NASA Astrophysics Data System (ADS)

Chiboucas, Kristin; Tully, R. Brent; Madrid, Juan; Phillipps, Steven; Carter, David; Peng, Eric

2018-01-01

UCDs are super massive star clusters found largely in dense regions but have also been found around individual galaxies and in smaller groups. Their origin is still under debate but currently favored scenarios include formation as giant star clusters, either as the brightest globular clusters or through mergers of super star clusters, themselves formed during major galaxy mergers, or as remnant nuclei from tidal stripping of nucleated dwarf ellipticals. Establishing the nature of these enigmatic objects has important implications for our understanding of star formation, star cluster formation, the missing satellite problem, and galaxy evolution. We are attempting to disentangle these competing formation scenarios with a large survey of UCDs in the Coma cluster. Using ACS two-passband imaging from the HST/ACS Coma Cluster Treasury Survey, we are using colors and sizes to identify the UCD cluster members. With a large size limited sample of the UCD population within the core region of the Coma cluster, we are investigating the population size, properties, and spatial distribution, and comparing that with the Coma globular cluster and nuclear star cluster populations to discriminate between the threshing and globular cluster scenarios. In previous work, we had found a possible correlation of UCD colors with host galaxy and a possible excess of UCDs around a non-central giant galaxy with an unusually large globular cluster population, both suggestive of a globular cluster origin. With a larger sample size and additional imaging fields that encompass the regions around these giant galaxies, we have found that the color correlation with host persists and the giant galaxy with unusually large globular cluster population does appear to host a large UCD population as well. We present the current status of the survey.

THE SWIFT AGN AND CLUSTER SURVEY. II. CLUSTER CONFIRMATION WITH SDSS DATA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Griffin, Rhiannon D.; Dai, Xinyu; Kochanek, Christopher S.

2016-01-15

We study 203 (of 442) Swift AGN and Cluster Survey extended X-ray sources located in the SDSS DR8 footprint to search for galaxy over-densities in three-dimensional space using SDSS galaxy photometric redshifts and positions near the Swift cluster candidates. We find 104 Swift clusters with a >3σ galaxy over-density. The remaining targets are potentially located at higher redshifts and require deeper optical follow-up observations for confirmation as galaxy clusters. We present a series of cluster properties including the redshift, brightest cluster galaxy (BCG) magnitude, BCG-to-X-ray center offset, optical richness, and X-ray luminosity. We also detect red sequences in ∼85% ofmore » the 104 confirmed clusters. The X-ray luminosity and optical richness for the SDSS confirmed Swift clusters are correlated and follow previously established relations. The distribution of the separations between the X-ray centroids and the most likely BCG is also consistent with expectation. We compare the observed redshift distribution of the sample with a theoretical model, and find that our sample is complete for z ≲ 0.3 and is still 80% complete up to z ≃ 0.4, consistent with the SDSS survey depth. These analysis results suggest that our Swift cluster selection algorithm has yielded a statistically well-defined cluster sample for further study of cluster evolution and cosmology. We also match our SDSS confirmed Swift clusters to existing cluster catalogs, and find 42, 23, and 1 matches in optical, X-ray, and Sunyaev–Zel’dovich catalogs, respectively, and so the majority of these clusters are new detections.« less

Spatial clustering of dark matter haloes: secondary bias, neighbour bias, and the influence of massive neighbours on halo properties

NASA Astrophysics Data System (ADS)

Salcedo, Andrés N.; Maller, Ariyeh H.; Berlind, Andreas A.; Sinha, Manodeep; McBride, Cameron K.; Behroozi, Peter S.; Wechsler, Risa H.; Weinberg, David H.

2018-04-01

We explore the phenomenon commonly known as halo assembly bias, whereby dark matter haloes of the same mass are found to be more or less clustered when a second halo property is considered, for haloes in the mass range 3.7 × 1011-5.0 × 1013 h-1 M⊙. Using the Large Suite of Dark Matter Simulations (LasDamas) we consider nine commonly used halo properties and find that a clustering bias exists if haloes are binned by mass or by any other halo property. This secondary bias implies that no single halo property encompasses all the spatial clustering information of the halo population. The mean values of some halo properties depend on their halo's distance to a more massive neighbour. Halo samples selected by having high values of one of these properties therefore inherit a neighbour bias such that they are much more likely to be close to a much more massive neighbour. This neighbour bias largely accounts for the secondary bias seen in haloes binned by mass and split by concentration or age. However, haloes binned by other mass-like properties still show a secondary bias even when the neighbour bias is removed. The secondary bias of haloes selected by their spin behaves differently than that for other halo properties, suggesting that the origin of the spin bias is different than of other secondary biases.

Silver Clusters in Zeolites: From Self-Assembly to Ground-Breaking Luminescent Properties.

PubMed

Coutiño-Gonzalez, Eduardo; Baekelant, Wouter; Steele, Julian A; Kim, Cheol Woong; Roeffaers, Maarten B J; Hofkens, Johan

2017-09-19

Interest for functional silver clusters (Ag-CLs) has rapidly grown over years due to large advances in the field of nanoscale fabrication and materials science. The continuous development of strategies to fabricate small-scale silver clusters, together with their interesting physicochemical properties (molecule-like discrete energy levels, for example), make them very attractive for a wide variety of applied research fields, from biotechnology and the environmental sciences to fundamental chemistry and physics. Apart from useful catalytic properties, silver clusters (Ag n , n < 10) were recently shown to also exhibit exceptional optical properties. The optical properties and performance of Ag-CLs offer strong potential for their integration into appealing micro(nano)-optoelectronic devices. To date, however, the rational design and directed synthesis of Ag-CLs with specific functionalities has remained elusive. The inability for rational design stems mainly from a lack of understanding of their novel atomic-scale phenomena. This is because accurately studying silver cluster systems at such a scale is hindered by the perturbations introduced during exposure to various experimental probes. For instance, silver possesses a strong tendency to cluster and form ever-larger Ag aggregates while probed with high-energy electron beams and X-ray irradiation. As well, there exists a need to provide a stabilizing environment for which Ag n δ+ clusters can persist, setting up a complex interacting guest-host system, as isolated silver clusters are confined within a suitable hosting medium. Fundamental research into Ag n δ+ formation mechanisms and their important optical properties is paramount to establishing truly informed synthesis protocols. Over recent years, we have developed several protocols for the ship-in-a-bottle synthesis of highly luminescent Ag-CLs within the microporous interiors of zeolite frameworks. This approach has yielded materials displaying a wide variety of optical properties, offering a spectrum of possible applications, from nano(micro)photonic devices to smart luminescent labels and sensors. The versatility of the Ag-zeolite multicomponent system is directly related to the intrinsic and complex tunability of the system as a whole. There are several key zeolite parameters that confer properties to the clusters, namely, the framework Si/Al ratio, choice of counterbalancing ions, silver loading, and zeolite topology, and cannot be overlooked. This Account is intended to shed light on the current state-of-the-art of luminescent Ag-CLs confined in zeolitic matrices, emphasizing the use of combinatorial approaches to overcome problems associated with the correct characterization and correlation of their structural, electronic, and photoluminescence properties, all to establish the important design principles for developing functional silver-zeolite-based materials. Additionally, examples of emerging applications and future perspectives for functional luminescent Ag-zeolite materials are addressed in this Account.

Solid state, thermal synthesis of site-specific protein-boron cluster conjugates and their physicochemical and biochemical properties.

PubMed

Goszczyński, Tomasz M; Kowalski, Konrad; Leśnikowski, Zbigniew J; Boratyński, Janusz

2015-02-01

Boron clusters represent a vast family of boron-rich compounds with extraordinary properties that provide the opportunity of exploitation in different areas of chemistry and biology. In addition, boron clusters are clinically used in boron neutron capture therapy (BNCT) of tumors. In this paper, a novel, in solid state (solvent free), thermal method for protein modification with boron clusters has been proposed. The method is based on a cyclic ether ring opening in oxonium adduct of cyclic ether and a boron cluster with nucleophilic centers of the protein. Lysozyme was used as the model protein, and the physicochemical and biological properties of the obtained conjugates were characterized. The main residues of modification were identified as arginine-128 and threonine-51. No significant changes in the secondary or tertiary structures of the protein after tethering of the boron cluster were found using mass spectrometry and circular dichroism measurements. However, some changes in the intermolecular interactions and hydrodynamic and catalytic properties were observed. To the best of our knowledge, we have described the first example of an application of cyclic ether ring opening in the oxonium adducts of a boron cluster for protein modification. In addition, a distinctive feature of the proposed approach is performing the reaction in solid state and at elevated temperature. The proposed methodology provides a new route to protein modification with boron clusters and extends the range of innovative molecules available for biological and medical testing. Copyright © 2014 Elsevier B.V. All rights reserved.

Photoelectron spectroscopy and density functional theory studies of (FeS)mH- (m = 2-4) cluster anions: effects of the single hydrogen.

PubMed

Yin, Shi; Bernstein, Elliot R

2017-12-20

Single hydrogen containing iron hydrosulfide cluster anions (FeS) m H - (m = 2-4) are studied by photoelectron spectroscopy (PES) at 3.492 eV (355 nm) and 4.661 eV (266 nm) photon energies, and by Density Functional Theory (DFT) calculations. The structural properties, relative energies of different spin states and isomers, and the first calculated vertical detachment energies (VDEs) of different spin states for these (FeS) m H - (m = 2-4) cluster anions are investigated at various reasonable theory levels. Two types of structural isomers are found for these (FeS) m H - (m = 2-4) clusters: (1) the single hydrogen atom bonds to a sulfur site (SH-type); and (2) the single hydrogen atom bonds to an iron site (FeH-type). Experimental and theoretical results suggest such available different SH- and FeH-type structural isomers should be considered when evaluating the properties and behavior of these single hydrogen containing iron sulfide clusters in real chemical and biological systems. Compared to their related, respective pure iron sulfur (FeS) m - clusters, the first VDE trend of the diverse type (FeS) m H 0,1 - (m = 1-4) clusters can be understood through (1) the different electron distribution properties of their highest singly occupied molecular orbital employing natural bond orbital analysis (NBO/HSOMO), and (2) the partial charge distribution on the NBO/HSOMO localized sites of each cluster anion. Generally, the properties of the NBO/HSOMOs play the principal role with regard to the physical and chemical properties of all the anions. The change of cluster VDE from low to high is associated with the change in nature of their NBO/HSOMO from a dipole bound and valence electron mixed character, to a valence p orbital on S, to a valence d orbital on Fe, and to a valence p orbital on Fe or an Fe-Fe delocalized valence bonding orbital. For clusters having the same properties for NBO/HSOMOs, the partial charge distributions at the NBO/HSOMO localized sites additionally affect their VDEs: a more negative or less positive localized charge distribution is correlated with a lower first VDE. The single hydrogen in these (FeS) m H - (m = 2-4) cluster anions is suggested to affect their first VDEs through the different structure types (SH- or FeH-), the nature of the NBO/HSOMOs at the local site, and the value of partial charge number at the local site of the NBO/HSOMO.

Reddening, distance modulus and age of the globular cluster NGC 6121 (M4) from the properties of RR Lyrae variables

NASA Astrophysics Data System (ADS)

Caputo, F.; Castellani, V.; Quarta, M. L.

1985-02-01

It is shown that pulsational properties of RR Lyrae variables in globular clusters can be used to put theoretical constraints on the values of cluster reddening and distance modulus. By requiring that the HR diagram location of pulsators agrees with the period distribution observed and with the theoretical boundaries of the instability strip, reddening and distance modulus of the globular cluster M4 are derived as a (slow) function of the pulsator masses. Thus, a best guess is presented for the cluster age (t = 12.2 billion years), some evidence for a non-canonical evolutionary having been taken into account.

Structure, electronic and magnetic properties of Mn{sub n} (n=2-8) clusters: A DFT investigation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Vipin; Roy, Debesh R., E-mail: drr@ashd.svnit.ac.in

2016-05-06

A detail studyon the stability, electronic and magnetic properties of Mn{sub n} (n=2-8) cluster series is performed under the utilization ofdensity functional theory (DFT). The binding energy (B.E.), HOMO-LUMO energy gap (HLG), chemical hardness (η), ionization potential (I.P.), electron affinity (E.A)and electronegativity (χ) of these clusters are predicted. We have also studied the magnetic moments associated with the stable cluster isomers. The lowest energy structures for each cluster sizes aredetermined with a systematic search imposing all possible initial magnetic configuration on the cluster. All the calculations are carried out using a popular GGA functional PBE as proposed by Pardew, Burkemore » and Ernzerhof and implemented in the VASP program.« less

Dwarf galaxies in the coma cluster: Star formation properties and evolution

NASA Astrophysics Data System (ADS)

Hammer, Derek M.

The infall regions of galaxy clusters are unique laboratories for studying the impact of environment on galaxy evolution. This intermediate region links the low-density field environment and the dense core of the cluster, and is thought to host recently accreted galaxies whose star formation is being quenched by external processes associated with the cluster. In this dissertation, we measure the star formation properties of galaxies at the infall region of the nearby rich cluster of galaxies, Coma. We rely primarily on Ultraviolet (UV) data owing to its sensitivity to recent star formation and we place more emphasis on the properties of dwarf galaxies. Dwarf galaxies are good tracers of external processes in clusters but their evolution is poorly constrained as they are intrinsically faint and hence more challenging to detect. We make use of deep GALEX far-UV and near-UV observations at the infall region of the Coma cluster. This area of the cluster has supporting photometric coverage at optical and IR wavelengths in addition to optical spectroscopic data that includes deep redshift coverage of dwarf galaxies in Coma. Our GALEX observations were the deepest exposures taken for a local galaxy cluster. The depth of these images required alternative data analysis techniques to overcome systematic effects that limit the default GALEX pipeline analysis. Specifically, we used a deblending method that improved detection efficiency by a factor of ˜2 and allowed reliable photometry a few magnitudes deeper than the pipeline catalog. We performed deep measurements of the total UV galaxy counts in our field that were used to measure the source confusion limit for crowded GALEX fields. The star formation properties of Coma members were studied for galaxies that span from starbursts to passive galaxies. Star-forming galaxies in Coma tend to have lower specific star formation rates, on average, as compared to field galaxies. We show that the majority of these galaxies are likely in the process of being quenched or were only recently quenched. We modeled the quenching timescales for transition galaxies, or “green valley” objects, and found that the majority are quenched in less than 1 Gyr. This timescale is consistent with rapid dynamical processes that are active in the cluster environment as opposed to the more gradual quenching mechanisms that exist in the group environment. For the passive galaxy population, we have measured an average stellar age of 6-8 Gyr for the red sequence which is consistent with previous studies based on spectroscopic observations. We note that the star formation properties of Coma member galaxies were established from photometry alone, as opposed to using spectroscopic data which are more challenging to obtain for dwarf galaxies. We have measured the faintest UV luminosity functions (LFs) presented for a rich galaxy cluster thus far. The Coma UV LFs are 3.5 mag fainter than previous studies in Coma, and are sufficiently deep that we reach the dwarf passive galaxy population for the first time. We have introduced a new technique for measuring the LF which avoids color selection effects associated with previous methods. The UV LFs constructed separately for star-forming and passive galaxies follow a similar distribution at faint magnitudes, which suggests that the recent quenching of infalling dwarf star-forming galaxies is sufficient to build the dwarf passive population in Coma. The Coma UV LFs show a turnover at faint magnitudes as compared to the field, owing to a deficit of dwarf galaxies with stellar masses below M∗ = 108 M⊙ . We show that the UV LFs for the field behind the Coma cluster are nearly identical to the average field environment, and do not show evidence for a turnover at faint magnitudes. We suspect that the missing dwarf galaxies in Coma are severely disrupted by tidal processes as they are accreted onto the cluster, just prior to reaching the infall region studied here.

West Virginia US Department of Energy experimental program to stimulate competitive research. Section 2: Human resource development; Section 3: Carbon-based structural materials research cluster; Section 3: Data parallel algorithms for scientific computing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1994-02-02

This report consists of three separate but related reports. They are (1) Human Resource Development, (2) Carbon-based Structural Materials Research Cluster, and (3) Data Parallel Algorithms for Scientific Computing. To meet the objectives of the Human Resource Development plan, the plan includes K--12 enrichment activities, undergraduate research opportunities for students at the state`s two Historically Black Colleges and Universities, graduate research through cluster assistantships and through a traineeship program targeted specifically to minorities, women and the disabled, and faculty development through participation in research clusters. One research cluster is the chemistry and physics of carbon-based materials. The objective of thismore » cluster is to develop a self-sustaining group of researchers in carbon-based materials research within the institutions of higher education in the state of West Virginia. The projects will involve analysis of cokes, graphites and other carbons in order to understand the properties that provide desirable structural characteristics including resistance to oxidation, levels of anisotropy and structural characteristics of the carbons themselves. In the proposed cluster on parallel algorithms, research by four WVU faculty and three state liberal arts college faculty are: (1) modeling of self-organized critical systems by cellular automata; (2) multiprefix algorithms and fat-free embeddings; (3) offline and online partitioning of data computation; and (4) manipulating and rendering three dimensional objects. This cluster furthers the state Experimental Program to Stimulate Competitive Research plan by building on existing strengths at WVU in parallel algorithms.« less

Concentrations of trace elements and iron in the Arctic soils of Belyi Island (the Kara Sea, Russia): patterns of variation across landscapes.

PubMed

Moskovchenko, D V; Kurchatova, A N; Fefilov, N N; Yurtaev, A A

2017-05-01

The concentrations of several trace elements and iron were determined in 26 soil samples from Belyi Island in the Kara Sea (West Siberian sector of Russian Arctic). The major types of soils predominating in the soil cover were sampled. The concentrations of trace elements (mg kg -1 ) varied within the following ranges: 119-561 for Mn, 9.5-126 for Zn, 0.082-2.5 for Cd, <0.5-19.2 for Cu, <0.5-132 for Pb, 0.011-0.081 for Hg, <0.5-10.3 for Co, and 7.6-108 for Cr; the concentration of Fe varied from 3943 to 37,899 mg kg -1 . The impact of particular soil properties (pH, carbon and nitrogen contents, particle-size distribution) on metal concentrations was analyzed by the methods of correlation, cluster, and factor analyses. The correlation analysis showed that metal concentrations are negatively correlated with the sand content and positively correlated with the contents of silt and clay fractions. The cluster analysis allowed separation of the soils into three clusters. Cluster I included the soils with the high organic matter content formed under conditions of poor drainage; cluster II, the low-humus sandy soils of the divides and slopes; and cluster III, saline soils of coastal marshes. It was concluded that the geomorphic position largely controls the soil properties. The obtained data were compared with data on metal concentrations in other regions of the Russian Arctic. In general, the concentrations of trace elements in the studied soils were within the ranges typical of the background Arctic territories. However, some soils of Belyi Island contained elevated concentrations of Pb and Cd.

Iterative local Gaussian clustering for expressed genes identification linked to malignancy of human colorectal carcinoma

PubMed Central

Wasito, Ito; Hashim, Siti Zaiton M; Sukmaningrum, Sri

2007-01-01

Gene expression profiling plays an important role in the identification of biological and clinical properties of human solid tumors such as colorectal carcinoma. Profiling is required to reveal underlying molecular features for diagnostic and therapeutic purposes. A non-parametric density-estimation-based approach called iterative local Gaussian clustering (ILGC), was used to identify clusters of expressed genes. We used experimental data from a previous study by Muro and others consisting of 1,536 genes in 100 colorectal cancer and 11 normal tissues. In this dataset, the ILGC finds three clusters, two large and one small gene clusters, similar to their results which used Gaussian mixture clustering. The correlation of each cluster of genes and clinical properties of malignancy of human colorectal cancer was analysed for the existence of tumor or normal, the existence of distant metastasis and the existence of lymph node metastasis. PMID:18305825

Iterative local Gaussian clustering for expressed genes identification linked to malignancy of human colorectal carcinoma.

PubMed

Wasito, Ito; Hashim, Siti Zaiton M; Sukmaningrum, Sri

2007-12-30

Gene expression profiling plays an important role in the identification of biological and clinical properties of human solid tumors such as colorectal carcinoma. Profiling is required to reveal underlying molecular features for diagnostic and therapeutic purposes. A non-parametric density-estimation-based approach called iterative local Gaussian clustering (ILGC), was used to identify clusters of expressed genes. We used experimental data from a previous study by Muro and others consisting of 1,536 genes in 100 colorectal cancer and 11 normal tissues. In this dataset, the ILGC finds three clusters, two large and one small gene clusters, similar to their results which used Gaussian mixture clustering. The correlation of each cluster of genes and clinical properties of malignancy of human colorectal cancer was analysed for the existence of tumor or normal, the existence of distant metastasis and the existence of lymph node metastasis.

Abnormal characteristics of binary molecular clusters in DMSO–ethanol mixtures under external electric fields

NASA Astrophysics Data System (ADS)

Wu, Zhiyan; Huang, Kama

2018-05-01

For the nonlinearly phenomena on the dielectric properties of dimethyl sulfoxide (DMSO)-ethanol mixtures under a low intensity microwave field, we propose a conjecture that there exist some abnormal molecular clusters. To interpret the mechanism of abnormal phenomena and confirm our conjecture about the existence of abnormal molecular clusters, an in-depth investigation about the structure evolutions of (DMSO)m(C2H5OH)n (m = 0-4; n = 0-4; m + n ≤ 4) molecular clusters induced by external electric fields has been given by using density functional theory. The results show that there exist some binary molecular clusters with large cluster radii in mixtures, and some of them are unstable under exposure of electric fields. It implies that the existence of certain abnormal molecular clusters in DMSO-ethanol mixtures results in their abnormality of dielectric properties.

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

PubMed

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.

Star Cluster Properties in Two LEGUS Galaxies Computed with Stochastic Stellar Population Synthesis Models

NASA Astrophysics Data System (ADS)

Krumholz, Mark R.; Adamo, Angela; Fumagalli, Michele; Wofford, Aida; Calzetti, Daniela; Lee, Janice C.; Whitmore, Bradley C.; Bright, Stacey N.; Grasha, Kathryn; Gouliermis, Dimitrios A.; Kim, Hwihyun; Nair, Preethi; Ryon, Jenna E.; Smith, Linda J.; Thilker, David; Ubeda, Leonardo; Zackrisson, Erik

2015-10-01

We investigate a novel Bayesian analysis method, based on the Stochastically Lighting Up Galaxies (slug) code, to derive the masses, ages, and extinctions of star clusters from integrated light photometry. Unlike many analysis methods, slug correctly accounts for incomplete initial mass function (IMF) sampling, and returns full posterior probability distributions rather than simply probability maxima. We apply our technique to 621 visually confirmed clusters in two nearby galaxies, NGC 628 and NGC 7793, that are part of the Legacy Extragalactic UV Survey (LEGUS). LEGUS provides Hubble Space Telescope photometry in the NUV, U, B, V, and I bands. We analyze the sensitivity of the derived cluster properties to choices of prior probability distribution, evolutionary tracks, IMF, metallicity, treatment of nebular emission, and extinction curve. We find that slug's results for individual clusters are insensitive to most of these choices, but that the posterior probability distributions we derive are often quite broad, and sometimes multi-peaked and quite sensitive to the choice of priors. In contrast, the properties of the cluster population as a whole are relatively robust against all of these choices. We also compare our results from slug to those derived with a conventional non-stochastic fitting code, Yggdrasil. We show that slug's stochastic models are generally a better fit to the observations than the deterministic ones used by Yggdrasil. However, the overall properties of the cluster populations recovered by both codes are qualitatively similar.

Star cluster formation in cosmological simulations. I. Properties of young clusters

DOE PAGES

Li, Hui; Gnedin, Oleg Y.; Gnedin, Nickolay Y.; ...

2017-01-03

We present a new implementation of star formation in cosmological simulations by considering star clusters as a unit of star formation. Cluster particles grow in mass over several million years at the rate determined by local gas properties, with high time resolution. The particle growth is terminated by its own energy and momentum feedback on the interstellar medium. We test this implementation for Milky Way-sized galaxies at high redshift by comparing the properties of model clusters with observations of young star clusters. We find that the cluster initial mass function is best described by a Schechter function rather than a single power law. In agreement with observations, at low masses the logarithmic slope ismore » $$\\alpha \\approx 1.8\\mbox{–}2$$, while the cutoff at high mass scales with the star formation rate (SFR). A related trend is a positive correlation between the surface density of the SFR and fraction of stars contained in massive clusters. Both trends indicate that the formation of massive star clusters is preferred during bursts of star formation. These bursts are often associated with major-merger events. We also find that the median timescale for cluster formation ranges from 0.5 to 4 Myr and decreases systematically with increasing star formation efficiency. Local variations in the gas density and cluster accretion rate naturally lead to the scatter of the overall formation efficiency by an order of magnitude, even when the instantaneous efficiency is kept constant. As a result, comparison of the formation timescale with the observed age spread of young star clusters provides an additional important constraint on the modeling of star formation and feedback schemes.« less

Star cluster formation in cosmological simulations. I. Properties of young clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Hui; Gnedin, Oleg Y.; Gnedin, Nickolay Y.

We present a new implementation of star formation in cosmological simulations by considering star clusters as a unit of star formation. Cluster particles grow in mass over several million years at the rate determined by local gas properties, with high time resolution. The particle growth is terminated by its own energy and momentum feedback on the interstellar medium. We test this implementation for Milky Way-sized galaxies at high redshift by comparing the properties of model clusters with observations of young star clusters. We find that the cluster initial mass function is best described by a Schechter function rather than a single power law. In agreement with observations, at low masses the logarithmic slope ismore » $$\\alpha \\approx 1.8\\mbox{–}2$$, while the cutoff at high mass scales with the star formation rate (SFR). A related trend is a positive correlation between the surface density of the SFR and fraction of stars contained in massive clusters. Both trends indicate that the formation of massive star clusters is preferred during bursts of star formation. These bursts are often associated with major-merger events. We also find that the median timescale for cluster formation ranges from 0.5 to 4 Myr and decreases systematically with increasing star formation efficiency. Local variations in the gas density and cluster accretion rate naturally lead to the scatter of the overall formation efficiency by an order of magnitude, even when the instantaneous efficiency is kept constant. As a result, comparison of the formation timescale with the observed age spread of young star clusters provides an additional important constraint on the modeling of star formation and feedback schemes.« less

Self-Healing Behavior of Ethylene-Based Ionomers

NASA Technical Reports Server (NTRS)

Kalista, Stephen J., Jr.; Ward, Thomas C.; Oyetunji, Zainab

2004-01-01

The self-healing behavior of poly(ethylene-co-methacrylic acid) (EMAA)-based ionomers holds tremendous potential for use in a wide variety of unique applications. However, to effectively utilize this self-healing behavior and to design novel materials which possess this ability, the mechanism by which they heal must first be understood ionomers are a class of polymers that can be described as copolymers containing less than 15 mol% ionic content whereby the bulk properties are governed by ionic interactions within the polymer. These ionic groups aggregate into discrete regions known as multiplets which overlap forming clusters that act as physical cross-links profoundly influencing the bulk physical properties. These clusters possess an order-disorder transition (T(sub i)) where the clustered regions may rearrange themselves given time and stimuli. Recognizing the strong influence of these ionic regions on other well understood ionomer properties, their role in self-heating behavior will be assessed. The self-healing behavior is observed following projectile puncture. It has been suggested that during impact energy is passed to the ionomer material, heating it to the melt state. After penetration, it is proposed that the ionic regions maintain their attractions and flow together patching the hole. Thus, the importance of this ionic character and is unique interaction must be established. This will be accomplished through examination of materials with varying ionic content and through the analysis of the T(sub i). The specific ionomer systems examined include a number of ethylene-based materials. Materials of varying ionic content, including the non-ionic base copolymers, will be examined by peel tests, projectile impact and DSC analysis. The information will also be compared with some basic data on LDPE material.

Rotation Period of Blanco 1 Members from KELT Light Curves: Comparing Rotation-Ages to Various Stellar Chronometers at 100 Myr

NASA Astrophysics Data System (ADS)

Cargile, Phillip; James, D. J.; Pepper, J.; Kuhn, R.; Siverd, R. J.; Stassun, K. G.

2012-01-01

The age of a star is one of its most fundamental properties, and yet tragically it is also the one property that is not directly measurable in observations. We must therefore rely on age estimates based on mostly model-dependent or empirical methods. Moreover, there remains a critical need for direct comparison of different age-dating techniques using the same stars analyzed in a consistent fashion. One chronometer commonly being employed is using stellar rotation rates to measure stellar ages, i.e., gyrochronology. Although this technique is one of the better-understood chronometers, its calibration relies heavily on the solar datum, as well as benchmark open clusters with reliable ages, and also lacks a comprehensive comparative analysis to other stellar chronometers. The age of the nearby (? pc) open cluster Blanco 1 has been estimated using various techniques, including being one of only 7 clusters with an LDB age measurement, making it a unique and powerful comparative laboratory for stellar chronometry, including gyrochronology. Here, we present preliminary results from our light-curve analysis of solar-type stars in Blanco 1 in order to identify and measure rotation periods of cluster members. The light-curve data were obtained during the engineering and calibration phase of the KELT-South survey. The large area on the sky and low number of contaminating field stars makes Blanco 1 an ideal target for the extremely wide field and large pixel scale of the KELT telescope. We apply a period-finding technique using the Lomb-Scargle periodogram and FAP statistics to measure significant rotation periods in the KELT-South light curves for confirmed Blanco 1 members. These new rotation periods allow us to test and inform rotation evolution models for stellar ages at ? Myr, determining a rotation-age for Blanco 1 using gyrochronology, and compare this rotation-age to other age measurements for this cluster.

Study on structures and properties of ammonia clusters (NH3)n (n=1-5) and liquid ammonia in terms of ab initio method and atom-bond electronegativity equalization method ammonia-8P fluctuating charge potential model.

PubMed

Yu, Ling; Yang, Zhong-Zhi

2010-05-07

Structures, binding energies, and vibrational frequencies of (NH(3))(n) (n=2-5) isomers and dynamical properties of liquid ammonia have been explored using a transferable intermolecular potential eight point model including fluctuating charges and flexible body based on a combination of the atom-bond electronegativity equalization and molecular (ABEEM) mechanics (ABEEM ammonia-8P) in this paper. The important feature of this model is to divide the charge sites of one ammonia molecule into eight points region containing four atoms, three sigma bonds, and a lone pair, and allows the charges in system to fluctuate responding to the ambient environment. Due to the explicit descriptions of charges and special treatment of hydrogen bonds, the results of equilibrium geometries, dipole moments, cluster interaction energies, vibrational frequencies for the gas phase of small ammonia clusters, and radial distribution function for liquid ammonia calculated with the ABEEM ammonia-8P potential model are in good agreement with those measured by available experiments and those obtained from high level ab initio calculations. The properties of ammonia dimer are studied in detail involving the structure and one-dimensional, two-dimensional potential energy surface. As for interaction energies, the root mean square deviation is 0.27 kcal/mol, and the linear correlation coefficient reaches 0.994.

Cluster approach to the prediction of thermodynamic and transport properties of ionic liquids

NASA Astrophysics Data System (ADS)

Seeger, Zoe L.; Kobayashi, Rika; Izgorodina, Ekaterina I.

2018-05-01

The prediction of physicochemical properties of ionic liquids such as conductivity and melting point would substantially aid the targeted design of ionic liquids for specific applications ranging from solvents for extraction of valuable chemicals to biowaste to electrolytes in alternative energy devices. The previously published study connecting the interaction energies of single ion pairs (1 IP) of ionic liquids to their thermodynamic and transport properties has been extended to larger systems consisting of two ion pairs (2 IPs), in which many-body and same-ion interactions are included. Routinely used cations, of the imidazolium and pyrrolidinium families, were selected in the study coupled with chloride, tetrafluoroborate, and dicyanamide. Their two ion pair clusters were subjected to extensive configuration screening to establish most stable structures. Interaction energies of these clusters were calculated at the spin-ratio scaled MP2 (SRS-MP2) level for the correlation interaction energy, and a newly developed scaled Hartree-Fock method for the rest of energetic contributions to interaction energy. A full geometry screening for each cation-anion combination resulted in 192 unique structures, whose stability was assessed using two criteria—widely used interaction energy and total electronic energy. Furthermore, the ratio of interaction energy to its dispersion component was correlated with experimentally observed melting points in 64 energetically favourable structures. These systems were also used to test the correlation of the dispersion contribution to interaction energy with measured conductivity.

Coupling microscopic and mesoscopic scales to simulate chemical equilibrium between a nanometric carbon cluster and detonation products fluid.

PubMed

Bourasseau, Emeric; Maillet, Jean-Bernard

2011-04-21

This paper presents a new method to obtain chemical equilibrium properties of detonation products mixtures including a solid carbon phase. In this work, the solid phase is modelled through a mesoparticle immersed in the fluid, such that the heterogeneous character of the mixture is explicitly taken into account. Inner properties of the clusters are taken from an equation of state obtained in a previous work, and interaction potential between the nanocluster and the fluid particles is derived from all-atoms simulations using the LCBOPII potential (Long range Carbon Bond Order Potential II). It appears that differences in chemical equilibrium results obtained with this method and the "composite ensemble method" (A. Hervouet et al., J. Phys. Chem. B, 2008, 112.), where fluid and solid phases are considered as non-interacting, are not significant, underlining the fact that considering the inhomogeneity of such system is crucial.

Structural properties of medium-range order in CuNiZr alloy

NASA Astrophysics Data System (ADS)

Gao, Tinghong; Hu, Xuechen; Xie, Quan; Li, Yidan; Ren, Lei

2017-10-01

The evolution characteristics of icosahedral clusters during the rapid solidification of Cu50Ni10Zr40 alloy at cooling rate of 1011 K s-1 are investigated based on molecular dynamics simulations. The structural properties of the short-range order and medium-range order of Cu50Ni10Zr40 alloy are analyzed by several structural characterization methods. The results reveal that the icosahedral clusters are the dominant short-range order structure, and that they assemble themselves into medium-range order by interpenetrating connections. The different morphologies of medium-range order are found in the system and include chain, triangle, tetrahedral, and their combination structures. The tetrahedral morphologies of medium-range order have excellent structural stability with decreasing temperature. The Zr atoms are favorable to form longer chains, while the Cu atoms are favorable to form shorter chains in the system. Those chains interlocked with each other to improve the structural stability.

Iron-sulfur clusters as biological sensors: the chemistry of reactions with molecular oxygen and nitric oxide.

PubMed

Crack, Jason C; Green, Jeffrey; Thomson, Andrew J; Le Brun, Nick E

2014-10-21

Iron-sulfur cluster proteins exhibit a range of physicochemical properties that underpin their functional diversity in biology, which includes roles in electron transfer, catalysis, and gene regulation. Transcriptional regulators that utilize iron-sulfur clusters are a growing group that exploit the redox and coordination properties of the clusters to act as sensors of environmental conditions including O2, oxidative and nitrosative stress, and metabolic nutritional status. To understand the mechanism by which a cluster detects such analytes and then generates modulation of DNA-binding affinity, we have undertaken a combined strategy of in vivo and in vitro studies of a range of regulators. In vitro studies of iron-sulfur cluster proteins are particularly challenging because of the inherent reactivity and fragility of the cluster, often necessitating strict anaerobic conditions for all manipulations. Nevertheless, and as discussed in this Account, significant progress has been made over the past decade in studies of O2-sensing by the fumarate and nitrate reduction (FNR) regulator and, more recently, nitric oxide (NO)-sensing by WhiB-like (Wbl) and FNR proteins. Escherichia coli FNR binds a [4Fe-4S] cluster under anaerobic conditions leading to a DNA-binding dimeric form. Exposure to O2 converts the cluster to a [2Fe-2S] form, leading to protein monomerization and hence loss of DNA binding ability. Spectroscopic and kinetic studies have shown that the conversion proceeds via at least two steps and involves a [3Fe-4S](1+) intermediate. The second step involves the release of two bridging sulfide ions from the cluster that, unusually, are not released into solution but rather undergo oxidation to sulfane (S(0)) subsequently forming cysteine persulfides that then coordinate the [2Fe-2S] cluster. Studies of other [4Fe-4S] cluster proteins that undergo oxidative cluster conversion indicate that persulfide formation and coordination may be more common than previously recognized. This remarkable feature suggested that the original [4Fe-4S] cluster can be restored using persulfide as the source of sulfide ion. We have demonstrated that only iron and a source of electrons are required to promote efficient conversion back from the [2Fe-2S] to the [4Fe-4S] form. We propose this as a novel in vivo repair mechanism that does not require the intervention of an iron-sulfur cluster biogenesis pathway. A number of iron-sulfur regulators have evolved to function as sensors of NO. Although it has long been known that the iron-sulfur clusters of many phylogenetically unrelated proteins are vulnerable to attack by NO, our recent studies of Wbl proteins and FNR have provided new insights into the mechanism of cluster nitrosylation, which overturn the commonly accepted view that the product is solely a mononuclear iron dinitrosyl complex (known as a DNIC). The major reaction is a rapid, multiphase process involving stepwise addition of up to eight NO molecules per [4Fe-4S] cluster. The major iron nitrosyl product is EPR silent and has optical characteristics similar to Roussin's red ester, [Fe2(NO)4(RS)2] (RRE), although a species similar to Roussin's black salt, [Fe4(NO)7(S)3](-) (RBS) cannot be ruled out. A major future challenge will be to clarify the nature of these species.

A Missing Link in Galaxy Evolution: The Mysteries of Dissolving Star Clusters

NASA Astrophysics Data System (ADS)

Pellerin, Anne; Meyer, Martin; Harris, Jason; Calzetti, Daniela

2007-05-01

Star-forming events in starbursts and normal galaxies have a direct impact on the global stellar content of galaxies. These events create numerous compact clusters where stars are produced in great number. These stars eventually end up in the star field background where they are smoothly distributed. However, due to instrumental limitations such as spatial resolution and sensitivity, the processes involved during the transition phase from the compact clusters to the star field background as well as the impact of the environment (spiral waves, bars, starburst) on the lifetime of clusters are still poorly constrained observationally. I will present our latest results on the physical properties of dissolving clusters directly detected in HST/ACS archival images of the three nearby galaxies IC 2574, NGC 1313, and IC 10 (D < 5 Mpc). The ACS has the capability to detect and spatially resolve individual stars in nearby galaxies within a large field-of-view. For all ACS images obtained in three filters (F435W, F555W or F606W, and F814W), we performed PSF stellar photometry in crowded field. Color-magnitude diagrams (CMD) allow us to identify the most massive stars more likely to be part of dissolving clusters (A-type and earlier), and to isolate them from the star field background. We then adapt and use a clustering algorithm on the selected stars to find groups of stars to reveal and quantify the properties of all star clusters (compactness, size, age, mass). With this algorithm, even the less compact clusters are revealed while they are being destroyed. Our sample of three galaxies covers an interesting range in gravitational potential well and explores a variety of galaxy morphological types, which allows us to discuss the dissolving cluster properties as a function of the host galaxy characteristics. The properties of the star field background will also be discussed.

Effects of Dynamical Evolution on Globular Clusters’ Internal Kinematics

NASA Astrophysics Data System (ADS)

Tiongco, Maria; Vesperini, Enrico; Varri, Anna Lisa

2018-01-01

The synergy between recent photometric, spectroscopic, and astrometric studies is revealing that globular clusters deviate from the traditional picture of dynamically simple and single stellar population systems. Complex kinematical features such as velocity anisotropy and rotation, and the existence of multiple stellar populations are some of the key observational findings. My thesis work has aimed to build a theoretical framework to interpret these new observational results and to understand their link with a globular cluster’s dynamical history.I have focused on the study of the evolution of globular clusters' internal kinematics, as driven by two-body relaxation, and the interplay between internal angular momentum and the external Galactic tidal field. With a specifically-designed, large survey of direct N-body simulations, I have explored the three-dimensional structure of the velocity space of tidally-perturbed clusters, by characterizing their degree of anisotropy and their rotational properties. These studies have proved that a cluster's kinematical properties contain a distinct imprints of the cluster’s initial structural properties, dynamical history, and tidal environment. By relaxing a number of simplifying assumptions that are traditionally imposed, I have also showed how the interplay between a cluster's internal evolution and the interaction with the host galaxy can produce complex morphological and kinematical properties, such as a counter-rotating core and a twisting of the projected isodensity contours.Building on this fundamental understanding, I have then studied the dynamics of multiple stellar populations in globular clusters, with attention to the largely unexplored role of angular momentum. I have analyzed the evolution of clusters with stellar populations characterized by different initial structural and kinematical properties to determine how long these differences are preserved, and in what cases they could still be observable in present-day systems.This body of results provides essential guidance for a meaningful interpretation of the emerging dynamical complexity of globular clusters in the era of Gaia and other upcoming large spectroscopic surveys.

Cataloging the Praesepe Cluster: Identifying Interlopers and Binary Systems

NASA Astrophysics Data System (ADS)

Lucey, Madeline R.; Gosnell, Natalie M.; Mann, Andrew; Douglas, Stephanie

2018-01-01

We present radial velocity measurements from an ongoing survey of the Praesepe open cluster using the WIYN 3.5m Telescope. Our target stars include 229 early-K to mid-M dwarfs with proper motion memberships that have been observed by the repurposed Kepler mission, K2. With this survey, we will provide a well-constrained membership list of the cluster. By removing interloping stars and determining the cluster binary frequency we can avoid systematic errors in our analysis of the K2 findings and more accurately determine exoplanet properties in the Praesepe cluster. Obtaining accurate exoplanet parameters in open clusters allows us to study the temporal dimension of exoplanet parameter space. We find Praesepe to have a mean radial velocity of 34.09 km/s and a velocity dispersion of 1.13 km/s, which is consistent with previous studies. We derive radial velocity membership probabilities for stars with ≥3 radial velocity measurements and compare against published membership probabilities. We also identify radial velocity variables and potential double-lined spectroscopic binaries. We plan to obtain more observations to determine the radial velocity membership of all the stars in our sample, as well as follow up on radial velocity variables to determine binary orbital solutions.

Self-Assembly of Octopus Nanoparticles into Pre-Programmed Finite Clusters

NASA Astrophysics Data System (ADS)

Halverson, Jonathan; Tkachenko, Alexei

2012-02-01

The precise control of the spatial arrangement of nanoparticles (NP) is often required to take full advantage of their novel optical and electronic properties. NPs have been shown to self-assemble into crystalline structures using either patchy surface regions or complementary DNA strands to direct the assembly. Due to a lack of specificity of the interactions these methods lead to only a limited number of structures. An emerging approach is to bind ssDNA at specific sites on the particle surface making so-called octopus NPs. Using octopus NPs we investigate the inverse problem of the self-assembly of finite clusters. That is, for a given target cluster (e.g., arranging the NPs on the vertices of a dodecahedron) what are the minimum number of complementary DNA strands needed for the robust self-assembly of the cluster from an initially homogeneous NP solution? Based on the results of Brownian dynamics simulations we have compiled a set of design rules for various target clusters including cubes, pyramids, dodecahedrons and truncated icosahedrons. Our approach leads to control over the kinetic pathway and has demonstrated nearly perfect yield of the target.

Optical studies of the X-ray globular cluster NGC 6624

NASA Technical Reports Server (NTRS)

Canizares, C. R.; Grindlay, J. E.; Hiltner, W. A.; Liller, W.; Mcclintock, J. E.

1978-01-01

Photographic, photometric, and spectroscopic studies of the core of the globular cluster NGC 6624 have been undertaken with the aim of obtaining some evidence regarding the location and nature of the associated X-ray source 3U 1820-30. The studies include an extended simultaneous observation with the SAS 3 satellite, which was carried out to search (unsuccessfully) for optical emission during X-ray bursts. All the results reported are shown to be negative, but serve to set some constraints on the source properties. The photometric results are used to derive a core radius of 5.0 + or - 0.5 arcsec (0.19 + or 0.02 pc at 8 kpc) and a central density of 110,000 solar masses per cu pc for the cluster. It is found that NGC 6624 is one of the most centrally dense globular clusters but otherwise normal and that the colors and spectrum of the nucleus are the same as those of the cluster as a whole. An X-ray source similar to HZ Her at maximum light is ruled out.

Cluster Evolution at Early Stages of 1,3,5-Triamino-2,4,6-trinitrobenzene under Various Heating Conditions: A Molecular Reactive Force Field Study.

PubMed

Wen, Yushi; Xue, Xianggui; Long, Xinping; Zhang, Chaoyang

2016-06-09

We carried out reactive molecular dynamics simulations by ReaxFF to study the initial events of an insensitive high explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) against various thermal stimuli including constant-temperature heating, programmed heating, and adiabatic heating to simulate TATB suffering from accidental heating in reality. Cluster evolution at the early stage of the thermal decomposition of condensed TATB was the main focus as cluster formation primarily occurs when TATB is heated. The results show that cluster formation is the balance of the competition of intermolecular collision and molecular decomposition of TATB, that is, an appropriate temperature and certain duration are required for cluster formation and preservation. The temperature in the range of 2000-3000 K was found to be optimum for fast formation and a period of preservation. Besides, the intra- and intermolecular H transfers are always favorable, whereas the C-NO2 partition was favorable at high temperature. The simulation results are helpful to deepen the insight into the thermal properties of condensed TATB.

Surface properties for α-cluster nuclear matter

NASA Astrophysics Data System (ADS)

Castro, J. J.; Soto, J. R.; Yépez, E.

2013-03-01

We introduce a new microscopic model for α-cluster matter, which simulates the properties of ordinary nuclear matter and α-clustering in a curved surface of a large but finite nucleus. The model is based on a nested icosahedral fullerene-like multiple-shell structure, where each vertex is occupied by a microscopic α-particle. The novel aspect of this model is that it allows a consistent description of nuclear surface properties from microscopic parameters to be made without using the leptodermous expansion. In particular, we show that the calculated surface energy is in excellent agreement with the corresponding coefficient of the Bethe-Weizäcker semi-empirical mass formula. We discuss the properties of the surface α-cluster state, which resembles an ultra cold bosonic quantum gas trapped in an optical lattice. By comparing the surface and interior states we are able to estimate the α preformation probability. Possible extensions of this model to study nuclear dynamics through surface vibrations and departures from approximate sphericity are mentioned.

Nanomanufacturing of titania interfaces with controlled structural and functional properties by supersonic cluster beam deposition

NASA Astrophysics Data System (ADS)

Podestà, Alessandro; Borghi, Francesca; Indrieri, Marco; Bovio, Simone; Piazzoni, Claudio; Milani, Paolo

2015-12-01

Great emphasis is placed on the development of integrated approaches for the synthesis and the characterization of ad hoc nanostructured platforms, to be used as templates with controlled morphology and chemical properties for the investigation of specific phenomena of great relevance in interdisciplinary fields such as biotechnology, medicine, and advanced materials. Here, we discuss the crucial role and the advantages of thin film deposition strategies based on cluster-assembling from supersonic cluster beams. We select cluster-assembled nanostructured titania (ns-TiO2) as a case study to demonstrate that accurate control over morphological parameters can be routinely achieved, and consequently, over several relevant interfacial properties and phenomena, like surface charging in a liquid electrolyte, and proteins and nanoparticles adsorption. In particular, we show that the very good control of nanoscale morphology is obtained by taking advantage of simple scaling laws governing the ballistic deposition regime of low-energy, mass-dispersed clusters with reduced surface mobility.

Nanomanufacturing of titania interfaces with controlled structural and functional properties by supersonic cluster beam deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Podestà, Alessandro, E-mail: alessandro.podesta@mi.infn.it, E-mail: pmilani@mi.infn.it; Borghi, Francesca; Indrieri, Marco

Great emphasis is placed on the development of integrated approaches for the synthesis and the characterization of ad hoc nanostructured platforms, to be used as templates with controlled morphology and chemical properties for the investigation of specific phenomena of great relevance in interdisciplinary fields such as biotechnology, medicine, and advanced materials. Here, we discuss the crucial role and the advantages of thin film deposition strategies based on cluster-assembling from supersonic cluster beams. We select cluster-assembled nanostructured titania (ns-TiO{sub 2}) as a case study to demonstrate that accurate control over morphological parameters can be routinely achieved, and consequently, over several relevantmore » interfacial properties and phenomena, like surface charging in a liquid electrolyte, and proteins and nanoparticles adsorption. In particular, we show that the very good control of nanoscale morphology is obtained by taking advantage of simple scaling laws governing the ballistic deposition regime of low-energy, mass-dispersed clusters with reduced surface mobility.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Handali, Melody; Neupane, Durga P.; Roychowdhury, Hridindu

Here, ATP-binding cassette (ABC) transporters of the cluster 9 family are ubiquitous among bacteria and essential for acquiring Zn 2+ and Mn 2+ from the environment or, in the case of pathogens, from the host. These rely on a substrate-binding protein (SBP) to coordinate the relevant metal with high affinity and specificity and subsequently release it to a membrane permease for translocation into the cytoplasm. Although a number of cluster 9 SBP structures have been determined, the structural attributes conferring Zn 2+ or Mn 2+ specificity remain ambiguous. Here we describe the gene expression profile, in vitro metal binding properties,more » and crystal structure of a new cluster 9 SBP from Paracoccus denitrificans we have called AztC. Although all of our results strongly indicate Zn 2+ over Mn 2+ specificity, the Zn 2+ ion is coordinated by a conserved Asp residue only observed to date as a metal ligand in Mn 2+-specific SBPs. The unusual sequence properties of this protein are shared among close homologues, including members from the human pathogens Klebsiella pneumonia and Enterobacter aerogenes, and would seem to suggest a subclass of Zn 2+-specific transporters among the cluster 9 family. In any case, the unusual coordination environment of AztC expands the already considerable range of those available to Zn 2+-specific SBPs and highlights the presence of a His-rich loop as the most reliable indicator of Zn 2+ specificity.« less

Theoretical investigation of M@Pb122- and M@Sn122- Zintl clusters (M = Lrn+, Lun+, La3+, Ac3+ and n = 0, 1, 2, 3).

PubMed

Joshi, Meenakshi; Chandrasekar, Aditi; Ghanty, Tapan K

2018-06-06

The positions of lawrencium (Lr), lutetium (Lu), actinium (Ac) and lanthanum (La) in the periodic table have been a controversial topic for quite some time. According to studies carried out by different groups with their justifications, these elements may potentially be placed in the d-block, p-block or all four in a 15 element f-block. The present work looks into this issue from a new perspective, which involves encapsulation of these four elements into Zintl ion clusters, Pb122- and Sn122-, followed by the determination of the structural, thermodynamic and electronic properties of these endohedral M@Pb122- and M@Sn122- clusters (M = Lrn+, Lun+ with n = 0, 1, 2, 3) using first principles based density functional theory (DFT). These parameters are compared with similar clusters encapsulated La3+ and Ac3+ ions in order to seek out similarities and differences to draw conclusions about their placement in the periodic table. For the first time the structural, energetic, and electronic properties of these metal atom/ion encapsulated Pb122- and Sn122- clusters have been investigated thoroughly. Structural parameters such as bond distances, geometry and symmetry, electronic properties viz. the density of states, the molecular orbital ordering, the electron localization function, bond critical point properties and charge distributions have been analyzed. Additionally, the thermodynamic property of the binding energy during the encapsulation process has also been calculated. All M@Pb12+ and M@Sn12+ (M = Lr and Lu) clusters form stable 18 bonding electron magic number systems with shell closing. They show negative values of binding energy and relatively large HOMO-LUMO energy gaps indicating the stability of such clusters. All the calculated parameters for Lr encapsulated clusters closely match with the corresponding calculated parameters of Lu encapsulated clusters, confirming the similarity between Lr and Lu metal atoms in various oxidation states, though their atomic ground state valence electronic configurations are different. The effect of spin orbit coupling has also been investigated using the ZORA approach. It is interesting to discover that La and Ac showed striking similarities to Lr and Lu with respect to all the properties investigated and have formed a stable 18-electron system.

Analysis of the electron density features of small boron clusters and the effects of doping with C, P, Al, Si, and Zn: Magic B7P and B8Si clusters

NASA Astrophysics Data System (ADS)

Saha, P.; Rahane, A. B.; Kumar, V.; Sukumar, N.

2016-05-01

Boron atomic clusters show several interesting and unusual size-dependent features due to the small covalent radius, electron deficiency, and higher coordination number of boron as compared to carbon. These include aromaticity and a diverse array of structures such as quasi-planar, ring or tubular shaped, and fullerene-like. In the present work, we have analyzed features of the computed electron density distributions of small boron clusters having up to 11 boron atoms, and investigated the effect of doping with C, P, Al, Si, and Zn atoms on their structural and physical properties, in order to understand the bonding characteristics and discern trends in bonding and stability. We find that in general there are covalent bonds as well as delocalized charge distribution in these clusters. We associate the strong stability of some of these planar/quasiplanar disc-type clusters with the electronic shell closing with effectively twelve delocalized valence electrons using a disc-shaped jellium model. {{{{B}}}9}-, B10, B7P, and B8Si, in particular, are found to be exceptional with very large gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and these are suggested to be magic clusters.

Characterization of biogenic elements in interplanetary dust particles

NASA Technical Reports Server (NTRS)

Bunch, T. E.

1986-01-01

Those particles that were designated cometary are aggregates of amorphous materials including carbon, iron-magnesium silicates, sulfides, metal and trace amounts of unusual phases. Most aggregates are carbon-rich with major and minor element abundances similar to a fine grained matrix of carbonaceous chondrites. Several particles were analyzed by a laser microprobe. The negative ionic species identified to date include carbon clusters, protonated carbon clusters, CN-, HCN-, CNO-, PO2-, PO3-, S-, S2- asnd OH-. These species are similar to those observed in cometary spectra and they support the assumption that organic materials are present. The occurance of phosphate ions suggests the presence of apatite or whitlockite. Cometary particle characteristics may indicate that the component grains represent primitive unaltered dust whose overall properties are extremely similar to altered primitive dust in carbonaceous chondrites.

Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search.

PubMed

Sai, Linwei; Tang, Lingli; Zhao, Jijun; Wang, Jun; Kumar, Vijay

2011-11-14

The ground state structures of neutral and anionic clusters of Na(n)Si(m) (1 ≤ n ≤ 3, 1 ≤ m ≤ 11) have been determined using genetic algorithm incorporated in first principles total energy code. The size dependence of the structural and electronic properties is discussed in detail. It is found that the lowest-energy structures of Na(n)Si(m) clusters resemble those of the pure Si clusters. Interestingly, Na atoms in neutral Na(n)Si(m) clusters are usually well separated by the Si(m) skeleton, whereas Na atoms can form Na-Na bonds in some anionic clusters. The ionization potentials, adiabatic electron affinities, and photoelectron spectra are also calculated and the results compare well with the experimental data. © 2011 American Institute of Physics

Density functional theory study on the structures, electronic and magnetic properties of the MFe3n‑1O4n (n = 1–3) (M=Mn, Co and Ni) clusters

NASA Astrophysics Data System (ADS)

Li, Zhi; Zhao, Zhen; Wang, Qi; Yin, Xi-tao

2018-04-01

The structures, electronic and magnetic properties of the MFe3n‑1O4n (n = 1–3) (M=Mn, Co and Ni) clusters are obtained by using the GGA-PBE functional. The results found that the CoFe3n‑1O4n (n = 1–3) clusters are more stable than the corresponding NiFe3n‑1O4n and MnFe3n‑1O4n clusters. The NiFe2O4, MnFe5O8 and CoFe5O8 clusters have higher kinetic stability than their neighbors. The average magnetic moments of MFe3n‑1O4n (n = 1–3) (M=Mn, Co and Ni) clusters are successively: NiFe3n‑1O4n > CoFe3n‑1O4n > MnFe3n‑1O4n. For NiFe3n‑1O4n and CoFe3n‑1O4n clusters, the average magnetic moments are decreased with the cluster size increasing while for MnFe3n‑1O4n, the opposite situation is occur. The difference of 3d orbital electrons of M (M=Mn, Co and Ni) atoms influence the magnetic properties of MFe3n‑1O4n clusters.

[3Fe-4S] to [4Fe-4S] cluster conversion in Desulfovibrio fructosovorans [NiFe] hydrogenase by site-directed mutagenesis.

PubMed

Rousset, M; Montet, Y; Guigliarelli, B; Forget, N; Asso, M; Bertrand, P; Fontecilla-Camps, J C; Hatchikian, E C

1998-09-29

The role of the high potential [3Fe-4S]1+,0 cluster of [NiFe] hydrogenase from Desulfovibrio species located halfway between the proximal and distal low potential [4Fe-4S]2+,1+ clusters has been investigated by using site-directed mutagenesis. Proline 238 of Desulfovibrio fructosovorans [NiFe] hydrogenase, which occupies the position of a potential ligand of the lacking fourth Fe-site of the [3Fe-4S] cluster, was replaced by a cysteine residue. The properties of the mutant enzyme were investigated in terms of enzymatic activity, EPR, and redox properties of the iron-sulfur centers and crystallographic structure. We have shown on the basis of both spectroscopic and x-ray crystallographic studies that the [3Fe-4S] cluster of D. fructosovorans hydrogenase was converted into a [4Fe-4S] center in the P238 mutant. The [3Fe-4S] to [4Fe-4S] cluster conversion resulted in a lowering of approximately 300 mV of the midpoint potential of the modified cluster, whereas no significant alteration of the spectroscopic and redox properties of the two native [4Fe-4S] clusters and the NiFe center occurred. The significant decrease of the midpoint potential of the intermediate Fe-S cluster had only a slight effect on the catalytic activity of the P238C mutant as compared with the wild-type enzyme. The implications of the results for the role of the high-potential [3Fe-4S] cluster in the intramolecular electron transfer pathway are discussed.

Probing the Structural, Electronic, and Magnetic Properties of Ag n V (n = 1-12) Clusters.

PubMed

Xiong, Ran; Die, Dong; Xiao, Lu; Xu, Yong-Gen; Shen, Xu-Ying

2017-12-16

The structural, electronic, and magnetic properties of Ag n V (n = 1-12) clusters have been studied using density functional theory and CALYPSO structure searching method. Geometry optimizations manifest that a vanadium atom in low-energy Ag n V clusters favors the most highly coordinated location. The substitution of one V atom for an Ag atom in Ag n + 1 (n ≥ 5) cluster modifies the lowest energy structure of the host cluster. The infrared spectra, Raman spectra, and photoelectron spectra of Ag n V (n = 1-12) clusters are simulated and can be used to determine the most stable structure in the future. The relative stability, dissociation channel, and chemical activity of the ground states are analyzed through atomic averaged binding energy, dissociation energy, and energy gap. It is found that V atom can improve the stability of the host cluster, Ag 2 excepted. The most possible dissociation channels are Ag n V = Ag + Ag n - 1 V for n = 1 and 4-12 and Ag n V = Ag 2  + Ag n - 2 V for n = 2 and 3. The energy gap of Ag n V cluster with odd n is much smaller than that of Ag n + 1 cluster. Analyses of magnetic property indicate that the total magnetic moment of Ag n V cluster mostly comes from V atom and varies from 1 to 5 μ B . The charge transfer between V and Ag atoms should be responsible for the change of magnetic moment.

Quantitative properties of clustering within modern microscopic nuclear models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Volya, A.; Tchuvil’sky, Yu. M., E-mail: tchuvl@nucl-th.sinp.msu.ru

2016-09-15

A method for studying cluster spectroscopic properties of nuclear fragmentation, such as spectroscopic amplitudes, cluster form factors, and spectroscopic factors, is developed on the basis of modern precision nuclear models that take into account the mixing of large-scale shell-model configurations. Alpha-cluster channels are considered as an example. A mathematical proof of the need for taking into account the channel-wave-function renormalization generated by exchange terms of the antisymmetrization operator (Fliessbach effect) is given. Examples where this effect is confirmed by a high quality of the description of experimental data are presented. By and large, the method in question extends substantially themore » possibilities for studying clustering phenomena in nuclei and for improving the quality of their description.« less

Final Technical Report for DE-SC0001878 [Theory and Simulation of Defects in Oxide Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chelikowsky, James R.

2014-04-14

We explored a wide variety of oxide materials and related problems, including materials at the nanoscale and generic problems associated with oxide materials such as the development of more efficient computational tools to examine these materials. We developed and implemented methods to understand the optical and structural properties of oxides. For ground state properties, our work is predominantly based on pseudopotentials and density functional theory (DFT), including new functionals and going beyond the local density approximation (LDA): LDA+U. To study excited state properties (quasiparticle and optical excitations), we use time dependent density functional theory, the GW approach, and GW plusmore » Bethe-Salpeter equation (GW-BSE) methods based on a many-body Green function approaches. Our work focused on the structural, electronic, optical and magnetic properties of defects (such as oxygen vacancies) in hafnium oxide, titanium oxide (both bulk and clusters) and related materials. We calculated the quasiparticle defect states and charge transition levels of oxygen vacancies in monoclinic hafnia. we presented a milestone G0W0 study of two of the crystalline phases of dye-sensitized TiO{sub 2} clusters. We employed hybrid density functional theory to examine the electronic structure of sexithiophene/ZnO interfaces. To identify the possible effect of epitaxial strain on stabilization of the ferromagnetic state of LaCoO{sub 3} (LCO), we compare the total energy of the magnetic and nonmagnetic states of the strained theoretical bulk structure.« less

First Principles Studies of Electronic and Optical Excitations in Noble Metal and Titania Clusters

NASA Astrophysics Data System (ADS)

Baishya, Kopinjol

Clusters are metastable structures that form a bridge between the atomic and the bulk phase. Due to their small size, quantum confinement effects are very important in clusters. They also have large surface to volume ratio, and as such, surface effects are also important. Due to these effects the properties of clusters are quite different from those of the bulk. When the size of a cluster is increased, its properties change from atomic to bulk values usually in nontrivial ways, often displaying interesting effects. By studying the evolution of cluster properties as a function of size one can try to understand the evolution and origin of bulk properties. This thesis concentrates on two main topics, noble-metal clusters of Ag and Cu, and TiO2 nanocrystals. I present my study of the optical properties of these systems calculated using first principles methods. Noble metal clusters have intriguing physical and chemical properties due to their electronic structure that contains a fully filled and localized d orbital energetically and spatially very close to the half filled s orbital. In Chapters 3 and 4 of this thesis, I present a detailed study of the role of d electrons on the optical properties of Ag and Cu clusters. I also show that the optical spectra of these clusters can be explained remarkably well by the classical Mie-Gans theory which uses the bulk dielectric constant of the material to predict their optical absorption spectra. The fact that the concept of the bulk dielectric constant survives up to the sub-nanometer size range is one of the main findings of this thesis. TiO2 is arguably the most studied single-crystalline material in the field of surface science of metal oxides. In chapter 5 of this thesis I present results and analyses on the electronic and optical excitations in rutile TiO2 nanocrystals. The motivation for this study stems from the following observation: In modeling optical prooperties of DSSC configurations with various organic molecules, a typical approach has been to use a finite, appropriately passivated TiO2 nanocrystal in order to limit the computational demand. In real systems on the other hand, the size of nanocrystalline TiO2 is of the order of several hundreds of nanometers, and hence, they can be considered to be essentially bulk-like. The question is then, whether finite TiO2 nanoparticles can accurately model the optical properties of bulk TiO2. I show in my thesis that the optical absorption absorption spectra of such TiO2 nanocrystals do not have the particular features seen in the imaginary part of the bulk dielectric function of TiO 2 associated with the van Hove singularities in the electronic density of states. Instead, the absorption spectra of bulk-terminated TiO2 nanocrystals can be reproduced quite well by the Mie-Gans theory.

Research on Some Bus Transport Networks with Random Overlapping Clique Structure

NASA Astrophysics Data System (ADS)

Yang, Xu-Hua; Wang, Bo; Wang, Wan-Liang; Sun, You-Xian

2008-11-01

On the basis of investigating the statistical data of bus transport networks of three big cities in China, we propose that each bus route is a clique (maximal complete subgraph) and a bus transport network (BTN) consists of a lot of cliques, which intensively connect and overlap with each other. We study the network properties, which include the degree distribution, multiple edges' overlapping time distribution, distribution of the overlap size between any two overlapping cliques, distribution of the number of cliques that a node belongs to. Naturally, the cliques also constitute a network, with the overlapping nodes being their multiple links. We also research its network properties such as degree distribution, clustering, average path length, and so on. We propose that a BTN has the properties of random clique increment and random overlapping clique, at the same time, a BTN is a small-world network with highly clique-clustered and highly clique-overlapped. Finally, we introduce a BTN evolution model, whose simulation results agree well with the statistical laws that emerge in real BTNs.

Addiction is Not a Natural Kind

PubMed Central

Pober, Jeremy Michael

2013-01-01

I argue that addiction is not an appropriate category to support generalizations for the purposes of scientific prediction. That is, addiction is not a natural kind. I discuss the Homeostatic Property Cluster (HPC) theory of kinds, according to which members of a kind share a cluster of properties generated by a common mechanism or set of mechanisms. Leading accounts of addiction in literature fail to offer a mechanism that explains addiction across substances. I discuss popular variants of the disease conception and demonstrate that at least one class of substances that fails to confirm a major prediction of each account. When no mechanism can be found to explain the occurrence of the relevant properties in members of a category, the HPC view suggests that we revise our categories. I discuss options offered by the HPC view, including category revision and category replacement. I then conclude that talk of addiction as a prediction-supporting category should be replaced with categories such as “S-addiction” and “T-addiction,” where S and T are substances or sets of substances of abuse, as these categories are genuine natural kinds. PMID:24109458

Structural, energetic, and electronic trends in low-dimensional late-transition-metal systems

NASA Astrophysics Data System (ADS)

Hu, C. H.; Chizallet, C.; Toulhoat, H.; Raybaud, P.

2009-05-01

Using first-principles calculations, we present a comprehensive investigation of the structural trends of low dimensionality late 4d (from Tc to Ag) and 5d (from Re to Au) transition-metal systems including 13-atom clusters. Energetically favorable clusters not being reported previously are discovered by molecular-dynamics simulation based on the simulated annealing method. They allow a better agreement between experiments and theory for their magnetic properties. The structural periodic trend exhibits a nonmonotonic variation of the ratio of square to triangular facets for the two rows, with a maximum for Rh13 and Ir13 . By a comparative analysis of the relevant energetic and electronic properties performed on other metallic systems with reduced dimensionalities such as four-atom planar clusters, one-dimensional (1D) scales, double scales, 1D cylinders, monatomic films, two and seven layer slabs, we highlight that this periodic trend can be generalized. Hence, it appears that 1D-metallic nanocylinders or 1D-double nanoscales (with similar binding energies as TM13 ) also favor square facets for Rh and Ir. We finally propose an interpretation based on the evolution of the width of the valence band and of the Coulombic repulsions of the bonding basins.

Size and Structure of Clusters Formed by Shear Induced Coagulation: Modeling by Discrete Element Method.

PubMed

Kroupa, Martin; Vonka, Michal; Soos, Miroslav; Kosek, Juraj

2015-07-21

The coagulation process has a dramatic impact on the properties of dispersions of colloidal particles including the change of optical, rheological, as well as texture properties. We model the behavior of a colloidal dispersion with moderate particle volume fraction, that is, 5 wt %, subjected to high shear rates employing the time-dependent Discrete Element Method (DEM) in three spatial dimensions. The Derjaguin-Landau-Verwey-Overbeek (DLVO) theory was used to model noncontact interparticle interactions, while contact mechanics was described by the Johnson-Kendall-Roberts (JKR) theory of adhesion. The obtained results demonstrate that the steady-state size of the produced clusters is a strong function of the applied shear rate, primary particle size, and the surface energy of the particles. Furthermore, it was found that the cluster size is determined by the maximum adhesion force between the primary particles and not the adhesion energy. This observation is in agreement with several simulation studies and is valid for the case when the particle-particle contact is elastic and no plastic deformation occurs. These results are of major importance, especially for the emulsion polymerization process, during which the fouling of reactors and piping causes significant financial losses.

SOMBI: Bayesian identification of parameter relations in unstructured cosmological data

NASA Astrophysics Data System (ADS)

Frank, Philipp; Jasche, Jens; Enßlin, Torsten A.

2016-11-01

This work describes the implementation and application of a correlation determination method based on self organizing maps and Bayesian inference (SOMBI). SOMBI aims to automatically identify relations between different observed parameters in unstructured cosmological or astrophysical surveys by automatically identifying data clusters in high-dimensional datasets via the self organizing map neural network algorithm. Parameter relations are then revealed by means of a Bayesian inference within respective identified data clusters. Specifically such relations are assumed to be parametrized as a polynomial of unknown order. The Bayesian approach results in a posterior probability distribution function for respective polynomial coefficients. To decide which polynomial order suffices to describe correlation structures in data, we include a method for model selection, the Bayesian information criterion, to the analysis. The performance of the SOMBI algorithm is tested with mock data. As illustration we also provide applications of our method to cosmological data. In particular, we present results of a correlation analysis between galaxy and active galactic nucleus (AGN) properties provided by the SDSS catalog with the cosmic large-scale-structure (LSS). The results indicate that the combined galaxy and LSS dataset indeed is clustered into several sub-samples of data with different average properties (for example different stellar masses or web-type classifications). The majority of data clusters appear to have a similar correlation structure between galaxy properties and the LSS. In particular we revealed a positive and linear dependency between the stellar mass, the absolute magnitude and the color of a galaxy with the corresponding cosmic density field. A remaining subset of data shows inverted correlations, which might be an artifact of non-linear redshift distortions.

Star-Forming Galaxies in the Hercules Cluster: Hα Imaging of A2151

NASA Astrophysics Data System (ADS)

Cedrés, Bernabé; Iglesias-Páramo, Jorge; Vílchez, José Manuel; Reverte, Daniel; Petropoulou, Vasiliki; Hernández-Fernández, Jonathan

2009-09-01

This paper presents the first results of an Hα imaging survey of galaxies in the central regions of the A2151 cluster. A total of 50 sources were detected in Hα, from which 41 were classified as secure members of the cluster and 2 as likely members based on spectroscopic and photometric redshift considerations. The remaining seven galaxies were classified as background contaminants and thus excluded from our study on the Hα properties of the cluster. The morphologies of the 43 Hα selected galaxies range from grand design spirals and interacting galaxies to blue compacts and tidal dwarfs or isolated extragalactic H II regions, spanning a range of magnitudes of -21 <= MB <= -12.5 mag. From these 43 galaxies, 7 have been classified as active galactic nucleus (AGN) candidates. These AGN candidates follow the L(Hα) versus MB relationship of the normal galaxies, implying that the emission associated with the nuclear engine has a rather secondary impact on the total Hα emission of these galaxies. A comparison with the clusters Coma and A1367 and a sample of field galaxies has shown the presence of cluster galaxies with L(Hα) lower than expected for their MB , a consequence of the cluster environment. This fact results in differences in the L(Hα) versus EW(Hα) and L(Hα) distributions of the clusters with respect to the field, and in cluster-to-cluster variations of these quantities, which we propose are driven by a global cluster property as the total mass. In addition, the cluster Hα emitting galaxies tend to avoid the central regions of the clusters, again with different intensity depending on the cluster total mass. For the particular case of A2151, we find that most Hα emitting galaxies are located close to the regions with the higher galaxy density, offset from the main X-ray peak. Overall, we conclude that both the global cluster environment and the cluster merging history play a non-negligible role in the integral star formation properties of clusters of galaxies.

Monothiol Glutaredoxins Can Bind Linear [Fe3S4]+ and [Fe4S4]2+ Clusters in Addition to [Fe2S2]2+ Clusters: Spectroscopic Characterization and Functional Implications

PubMed Central

Zhang, Bo; Bandyopadhyay, Sibali; Shakamuri, Priyanka; Naik, Sunil G.; Huynh, Boi Hanh; Couturier, Jérémy; Rouhier, Nicolas; Johnson, Michael K.

2013-01-01

Saccharomyces cerevisiae mitochondrial glutaredoxin 5 (Grx5) is the archetypical member of a ubiquitous class of monothiol glutaredoxins with a strictly conserved CGFS active-site sequence that has been shown to function in biological [Fe2S2]2+ cluster trafficking. In this work, we show that recombinant S. cerevisiae Grx5 purified aerobically after prolonged exposure of the cell-free extract to air or after anaerobic reconstitution in the presence of glutathione, predominantly contains a linear [Fe3S4]+ cluster. The excited state electronic properties and ground state electronic and vibrational properties of the linear [Fe3S4]+ cluster have been characterized using UV-visible absorption/CD/MCD, EPR, Mössbauer and resonance Raman spectroscopies. The results reveal a rhombic S = 5/2 linear [Fe3S4]+ cluster with properties similar to those reported for synthetic linear [Fe3S4]+ clusters and the linear [Fe3S4]+ clusters in purple aconitase. Moreover, the results indicate that the Fe-S cluster content previously reported for many monothiol Grxs has been misinterpreted exclusively in terms of [Fe2S2]2+ clusters, rather than linear [Fe3S4]+ clusters or mixtures of linear [Fe3S4]+ and [Fe2S2]2+ clusters. In the absence of GSH, anaerobic reconstitution of Grx5 yields a dimeric form containing one [Fe4S4]2+ cluster that competent for in vitro activation of apo-aconitase, via intact cluster transfer. The ligation of the linear [Fe3S4]+ and [Fe4S4]2+ clusters in Grx5 has been assessed by spectroscopic, mutational and analytical studies. Potential roles for monothiol Grx5 in scavenging and recycling linear [Fe3S4]+ clusters released during protein unfolding under oxidative stress conditions and in maturation of [Fe4S4]2+ cluster-containing proteins are discussed in light of these results. PMID:24032439

STAR-FORMING GALAXIES IN THE HERCULES CLUSTER: H{alpha} IMAGING OF A2151

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cedres, Bernabe; Iglesias-Paramo, Jorge; VIlchez, Jose Manuel

2009-09-15

This paper presents the first results of an H{alpha} imaging survey of galaxies in the central regions of the A2151 cluster. A total of 50 sources were detected in H{alpha}, from which 41 were classified as secure members of the cluster and 2 as likely members based on spectroscopic and photometric redshift considerations. The remaining seven galaxies were classified as background contaminants and thus excluded from our study on the H{alpha} properties of the cluster. The morphologies of the 43 H{alpha} selected galaxies range from grand design spirals and interacting galaxies to blue compacts and tidal dwarfs or isolated extragalacticmore » H II regions, spanning a range of magnitudes of -21 {<=} M{sub B} {<=} -12.5 mag. From these 43 galaxies, 7 have been classified as active galactic nucleus (AGN) candidates. These AGN candidates follow the L(H{alpha}) versus M{sub B} relationship of the normal galaxies, implying that the emission associated with the nuclear engine has a rather secondary impact on the total H{alpha} emission of these galaxies. A comparison with the clusters Coma and A1367 and a sample of field galaxies has shown the presence of cluster galaxies with L(H{alpha}) lower than expected for their M{sub B} , a consequence of the cluster environment. This fact results in differences in the L(H{alpha}) versus EW(H{alpha}) and L(H{alpha}) distributions of the clusters with respect to the field, and in cluster-to-cluster variations of these quantities, which we propose are driven by a global cluster property as the total mass. In addition, the cluster H{alpha} emitting galaxies tend to avoid the central regions of the clusters, again with different intensity depending on the cluster total mass. For the particular case of A2151, we find that most H{alpha} emitting galaxies are located close to the regions with the higher galaxy density, offset from the main X-ray peak. Overall, we conclude that both the global cluster environment and the cluster merging history play a non-negligible role in the integral star formation properties of clusters of galaxies.« less

Simulations of the pairwise kinematic Sunyaev-Zel'dovich signal

DOE PAGES

Flender, Samuel; Bleem, Lindsey; Finkel, Hal; ...

2016-05-26

The pairwise kinematic Sunyaev–Zel'dovich (kSZ) signal from galaxy clusters is a probe of their line of sight momenta, and thus a potentially valuable source of cosmological information. In addition to the momenta, the amplitude of the measured signal depends on the properties of the intracluster gas and observational limitations such as errors in determining cluster centers and redshifts. In this work, we simulate the pairwise kSZ signal of clusters atmore » $$z\\lt 1$$, using the output from a cosmological N-body simulation and including the properties of the intracluster gas via a model that can be varied in post-processing. We find that modifications to the gas profile due to star formation and feedback reduce the pairwise kSZ amplitude of clusters by $$\\sim 50\\%$$, relative to the naive "gas traces mass" assumption. We demonstrate that miscentering can reduce the overall amplitude of the pairwise kSZ signal by up to 10%, while redshift errors can lead to an almost complete suppression of the signal at small separations. We confirm that a high-significance detection is expected from the combination of data from current generation, high-resolution cosmic microwave background experiments, such as the South Pole Telescope, and cluster samples from optical photometric surveys, such as the Dark Energy Survey. As a result, we forecast that future experiments such as Advanced ACTPol in conjunction with data from the Dark Energy Spectroscopic Instrument will yield detection significances of at least $$20\\sigma $$, and up to $$57\\sigma $$ in an optimistic scenario.« less

The 2013 Clusters, Nanocrystals & Nanostructures Gordon Research Conference/Gordon Research Seminar

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krauss, Todd D.

The fundamental properties of small particles and their potential for groundbreaking applications are among the most exciting areas of study in modern physics, chemistry, and materials science. The Clusters, Nanocrystals & Nanostructures Gordon ResearchConference and Gordon Research Seminar synthesize contributions from these inter-related fields that reflect the pivotal role of nano-particles at the interface between these disciplines. Size-dependent optical, electronic, magnetic and catalytic properties offer prospects for applications in many fields, and possible solutions for many of the grand challenges facing energy generation, consumption, delivery, and storage in the 21st century. The goal of the 2013 Clusters, Nanocrystals & Nanostructuresmore » Gordon Research Conference and Gordon Research Seminar is to continue the historical interdisciplinary tradition of this series and discuss the most recent advances, basic scientific questions, and emerging applications of clusters, nanocrystals, and nanostructures. The Clusters, Nanocrystals & Nanostructures GRC/GRS traditionally brings together the leading scientific groups that have made significant recent advances in one or more fundamental nanoscience or nanotechnology areas. Broad interests of the DOE BES and Solar Photochemistry Program addressed by this meeting include the areas of solar energy to fuels conversion, new photovoltaic systems, fundamental characterization of nanomaterials, magnetism, catalysis, and quantum physics. The vast majority of speakers and attendees will address either directly the topic of nanotechnology for photoinduced charge transfer, charge transport, and catalysis, or will have made significant contributions to related areas that will impact these fields indirectly. These topics have direct relevance to the mission of the DOE BES since it is this cutting-edge basic science that underpins our energy future.« less

Gamma-ray Emission from Globular Clusters

NASA Astrophysics Data System (ADS)

Tam, Pak-Hin T.; Hui, Chung Y.; Kong, Albert K. H.

2016-03-01

Over the last few years, the data obtained using the Large Area Telescope (LAT) aboard the Fermi Gamma-ray Space Telescope has provided new insights on high-energy processes in globular clusters, particularly those involving compact objects such as MilliSecond Pulsars (MSPs). Gamma-ray emission in the 100 MeV to 10 GeV range has been detected from more than a dozen globular clusters in our galaxy, including 47 Tucanae and Terzan 5. Based on a sample of known gammaray globular clusters, the empirical relations between gamma-ray luminosity and properties of globular clusters such as their stellar encounter rate, metallicity, and possible optical and infrared photon energy densities, have been derived. The measured gamma-ray spectra are generally described by a power law with a cut-off at a few gigaelectronvolts. Together with the detection of pulsed γ-rays from two MSPs in two different globular clusters, such spectral signature lends support to the hypothesis that γ-rays from globular clusters represent collective curvature emission from magnetospheres of MSPs in the clusters. Alternative models, involving Inverse-Compton (IC) emission of relativistic electrons that are accelerated close to MSPs or pulsar wind nebula shocks, have also been suggested. Observations at >100 GeV by using Fermi/LAT and atmospheric Cherenkov telescopes such as H.E.S.S.-II, MAGIC-II, VERITAS, and CTA will help to settle some questions unanswered by current data.

Effects of single atom doping on the ultrafast electron dynamics of M1Au24(SR)18 (M = Pd, Pt) nanoclusters

NASA Astrophysics Data System (ADS)

Zhou, Meng; Qian, Huifeng; Sfeir, Matthew Y.; Nobusada, Katsuyuki; Jin, Rongchao

2016-03-01

Atomically precise, doped metal clusters are receiving wide research interest due to their synergistic properties dependent on the metal composition. To understand the electronic properties of doped clusters, it is highly desirable to probe the excited state behavior. Here, we report the ultrafast relaxation dynamics of doped M1@Au24(SR)18 (M = Pd, Pt; R = CH2CH2Ph) clusters using femtosecond visible and near infrared transient absorption spectroscopy. Three relaxation components are identified for both mono-doped clusters: (1) sub-picosecond relaxation within the M1Au12 core states; (2) core to shell relaxation in a few picoseconds; and (3) relaxation back to the ground state in more than one nanosecond. Despite similar relaxation pathways for the two doped nanoclusters, the coupling between the metal core and surface ligands is accelerated by over 30% in the case of the Pt dopant compared with the Pd dopant. Compared to Pd doping, the case of Pt doping leads to much more drastic changes in the steady state and transient absorption of the clusters, which indicates that the 5d orbitals of the Pt atom are more strongly mixed with Au 5d and 6s orbitals than the 4d orbitals of the Pd dopant. These results demonstrate that a single foreign atom can lead to entirely different excited state spectral features of the whole cluster compared to the parent Au25(SR)18 cluster. The detailed excited state dynamics of atomically precise Pd/Pt doped gold clusters help further understand their properties and benefit the development of energy-related applications.Atomically precise, doped metal clusters are receiving wide research interest due to their synergistic properties dependent on the metal composition. To understand the electronic properties of doped clusters, it is highly desirable to probe the excited state behavior. Here, we report the ultrafast relaxation dynamics of doped M1@Au24(SR)18 (M = Pd, Pt; R = CH2CH2Ph) clusters using femtosecond visible and near infrared transient absorption spectroscopy. Three relaxation components are identified for both mono-doped clusters: (1) sub-picosecond relaxation within the M1Au12 core states; (2) core to shell relaxation in a few picoseconds; and (3) relaxation back to the ground state in more than one nanosecond. Despite similar relaxation pathways for the two doped nanoclusters, the coupling between the metal core and surface ligands is accelerated by over 30% in the case of the Pt dopant compared with the Pd dopant. Compared to Pd doping, the case of Pt doping leads to much more drastic changes in the steady state and transient absorption of the clusters, which indicates that the 5d orbitals of the Pt atom are more strongly mixed with Au 5d and 6s orbitals than the 4d orbitals of the Pd dopant. These results demonstrate that a single foreign atom can lead to entirely different excited state spectral features of the whole cluster compared to the parent Au25(SR)18 cluster. The detailed excited state dynamics of atomically precise Pd/Pt doped gold clusters help further understand their properties and benefit the development of energy-related applications. Electronic supplementary information (ESI) available: The pump dependent transient absorption spectra and the corresponding global analysis results. See DOI: 10.1039/c6nr01008c

A semiconducting microporous framework of Cd6Ag4(SPh)16 clusters interlinked using rigid and conjugated bipyridines.

PubMed

Xu, Chao; Hedin, Niklas; Shi, Hua-Tian; Zhang, Qian-Feng

2014-04-11

Ternary supertetrahedral chalcogenolate clusters were interlinked with bipyridines into a microporous semiconducting framework with properties qualitatively different from those of the original clusters. Both the framework and the clusters were effective photocatalysts, and rapidly degraded the dye rhodamine B.

An Adaptive Clustering Approach Based on Minimum Travel Route Planning for Wireless Sensor Networks with a Mobile Sink.

PubMed

Tang, Jiqiang; Yang, Wu; Zhu, Lingyun; Wang, Dong; Feng, Xin

2017-04-26

In recent years, Wireless Sensor Networks with a Mobile Sink (WSN-MS) have been an active research topic due to the widespread use of mobile devices. However, how to get the balance between data delivery latency and energy consumption becomes a key issue of WSN-MS. In this paper, we study the clustering approach by jointly considering the Route planning for mobile sink and Clustering Problem (RCP) for static sensor nodes. We solve the RCP problem by using the minimum travel route clustering approach, which applies the minimum travel route of the mobile sink to guide the clustering process. We formulate the RCP problem as an Integer Non-Linear Programming (INLP) problem to shorten the travel route of the mobile sink under three constraints: the communication hops constraint, the travel route constraint and the loop avoidance constraint. We then propose an Imprecise Induction Algorithm (IIA) based on the property that the solution with a small hop count is more feasible than that with a large hop count. The IIA algorithm includes three processes: initializing travel route planning with a Traveling Salesman Problem (TSP) algorithm, transforming the cluster head to a cluster member and transforming the cluster member to a cluster head. Extensive experimental results show that the IIA algorithm could automatically adjust cluster heads according to the maximum hops parameter and plan a shorter travel route for the mobile sink. Compared with the Shortest Path Tree-based Data-Gathering Algorithm (SPT-DGA), the IIA algorithm has the characteristics of shorter route length, smaller cluster head count and faster convergence rate.

Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study.

PubMed

Yu, Yang; Li, Chen; Yin, Bing; Li, Jian-Li; Huang, Yuan-He; Wen, Zhen-Yi; Jiang, Zhen-Yi

2013-08-07

The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on the properties of the clusters. These clusters are shown to possess stronger superhalogen properties than previously reported dinuclear superhalogens. The calculated exchange coupling constants indicate the antiferromagnetic coupling between the transition metal ions. Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings. Spin frustration is shown to occur in some of the trinuclear superhalogens. The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novel magnetic properties.

Fluorescent probes for tracking the transfer of iron–sulfur cluster and other metal cofactors in biosynthetic reaction pathways

DOE PAGES

Vranish, James N.; Russell, William K.; Yu, Lusa E.; ...

2014-12-05

Iron–sulfur (Fe–S) clusters are protein cofactors that are constructed and delivered to target proteins by elaborate biosynthetic machinery. Mechanistic insights into these processes have been limited by the lack of sensitive probes for tracking Fe–S cluster synthesis and transfer reactions. Here we present fusion protein- and intein-based fluorescent labeling strategies that can probe Fe–S cluster binding. The fluorescence is sensitive to different cluster types ([2Fe–2S] and [4Fe–4S] clusters), ligand environments ([2Fe–2S] clusters on Rieske, ferredoxin (Fdx), and glutaredoxin), and cluster oxidation states. The power of this approach is highlighted with an extreme example in which the kinetics of Fe–S clustermore » transfer reactions are monitored between two Fdx molecules that have identical Fe–S spectroscopic properties. This exchange reaction between labeled and unlabeled Fdx is catalyzed by dithiothreitol (DTT), a result that was confirmed by mass spectrometry. DTT likely functions in a ligand substitution reaction that generates a [2Fe–2S]–DTT species, which can transfer the cluster to either labeled or unlabeled Fdx. The ability to monitor this challenging cluster exchange reaction indicates that real-time Fe–S cluster incorporation can be tracked for a specific labeled protein in multicomponent assays that include several unlabeled Fe–S binding proteins or other chromophores. Such advanced kinetic experiments are required to untangle the intricate networks of transfer pathways and the factors affecting flux through branch points. High sensitivity and suitability with high-throughput methodology are additional benefits of this approach. Lastly, we anticipate that this cluster detection methodology will transform the study of Fe–S cluster pathways and potentially other metal cofactor biosynthetic pathways.« less

Carbohydrate Cluster Microarrays Fabricated on 3-Dimensional Dendrimeric Platforms for Functional Glycomics Exploration

PubMed Central

Zhou, Xichun; Turchi, Craig; Wang, Denong

2009-01-01

We reported here a novel, ready-to-use bioarray platform and methodology for construction of sensitive carbohydrate cluster microarrays. This technology utilizes a 3-dimensional (3-D) poly(amidoamine) starburst dendrimer monolayer assembled on glass surface, which is functionalized with terminal aminooxy and hydrazide groups for site-specific coupling of carbohydrates. A wide range of saccharides, including monosaccharides, oligosaccharides and polysaccharides of diverse structures, are applicable for the 3-D bioarray platform without prior chemical derivatization. The process of carbohydrate coupling is effectively accelerated by microwave radiation energy. The carbohydrate concentration required for microarray fabrication is substantially reduced using this technology. Importantly, this bioarray platform presents sugar chains in defined orientation and cluster configurations. It is, thus, uniquely useful for exploration of the structural and conformational diversities of glyco-epitope and their functional properties. PMID:19791771

Properties of Dwarf Ellipticals in Low-Density Environments

NASA Astrophysics Data System (ADS)

Sur, Debnil; Guhathakurta, P.; Toloba, E.

2013-01-01

Dwarf elliptical galaxies have been studied only in dense cluster environments, where they are the most common type of object. While this suggests that their location affects their formation and evolution, the role of distance is not fully understood. Thus, to investigate the physical processes that shape these galaxies, we have conducted a study of dwarf elliptical galaxies (dEs) in low-density environments to compare their properties with those in clusters. Catalogs of such objects have not been created; thus, we have developed a novel objective method to find new dEs through comparing photometric properties with those of galaxies in the Virgo Cluster Catalog. This method utilizes optical colors, surface brightness and ellipticity, and it confirms smoothness through visual classification. In this last step, we found a very low contamination rate, which suggests the procedure’s utility in finding dEs. Through the NSA Sloan Atlas, we have analyzed the spectrophotometric properties of the dE candidates as a function of distance to the nearest massive galaxy, which we refer to as their host. We have found that these dEs are younger and more actively forming stars than dEs in denser regions. This is consistent with a transformation scenario in which low luminosity spiral galaxies are affected by the environment and transformed into quiescent galaxies. This low density regime contains objects in an intermediate state between the spiral galaxy and the classical dE in Virgo, where no star formation is ongoing. The correlation of the studied properties with the distance to the host galaxy provides new evidence that the dEs are created by a process called ram-pressure stripping: the interstellar medium of a host galaxy removes the gas of a smaller star-forming galaxy and provokes its quenching. We are currently analysing Keck/DEIMOS spectroscopy of some of the dE candidates from our catalog to explore in more detail their connection to cluster dEs. Possible similarities include their kinematic behaviour, stellar populations and chemical abundances. This research was supported by the Science Internship Program (SIP) at UCSC and the National Science Foundation.

Automatic pole-like object modeling via 3D part-based analysis of point cloud

NASA Astrophysics Data System (ADS)

He, Liu; Yang, Haoxiang; Huang, Yuchun

2016-10-01

Pole-like objects, including trees, lampposts and traffic signs, are indispensable part of urban infrastructure. With the advance of vehicle-based laser scanning (VLS), massive point cloud of roadside urban areas becomes applied in 3D digital city modeling. Based on the property that different pole-like objects have various canopy parts and similar trunk parts, this paper proposed the 3D part-based shape analysis to robustly extract, identify and model the pole-like objects. The proposed method includes: 3D clustering and recognition of trunks, voxel growing and part-based 3D modeling. After preprocessing, the trunk center is identified as the point that has local density peak and the largest minimum inter-cluster distance. Starting from the trunk centers, the remaining points are iteratively clustered to the same centers of their nearest point with higher density. To eliminate the noisy points, cluster border is refined by trimming boundary outliers. Then, candidate trunks are extracted based on the clustering results in three orthogonal planes by shape analysis. Voxel growing obtains the completed pole-like objects regardless of overlaying. Finally, entire trunk, branch and crown part are analyzed to obtain seven feature parameters. These parameters are utilized to model three parts respectively and get signal part-assembled 3D model. The proposed method is tested using the VLS-based point cloud of Wuhan University, China. The point cloud includes many kinds of trees, lampposts and other pole-like posters under different occlusions and overlaying. Experimental results show that the proposed method can extract the exact attributes and model the roadside pole-like objects efficiently.

Dynamical structure factor of the J1-J2 Heisenberg model in one dimension: The variational Monte Carlo approach

NASA Astrophysics Data System (ADS)

Ferrari, Francesco; Parola, Alberto; Sorella, Sandro; Becca, Federico

2018-06-01

The dynamical spin structure factor is computed within a variational framework to study the one-dimensional J1-J2 Heisenberg model. Starting from Gutzwiller-projected fermionic wave functions, the low-energy spectrum is constructed from two-spinon excitations. The direct comparison with Lanczos calculations on small clusters demonstrates the excellent description of both gapless and gapped (dimerized) phases, including incommensurate structures for J2/J1>0.5 . Calculations on large clusters show how the intensity evolves when increasing the frustrating ratio and give an unprecedented accurate characterization of the dynamical properties of (nonintegrable) frustrated spin models.

Imaging Mass Spectrometry on the Nanoscale with Cluster Ion Beams

PubMed Central

2015-01-01

Imaging with cluster secondary ion mass spectrometry (SIMS) is reaching a mature level of development. Using a variety of molecular ion projectiles to stimulate desorption, 3-dimensional imaging with the selectivity of mass spectrometry can now be achieved with submicrometer spatial resolution and <10 nm depth resolution. In this Perspective, stock is taken regarding what it will require to routinely achieve these remarkable properties. Issues include the chemical nature of the projectile, topography formation, differential erosion rates, and perhaps most importantly, ionization efficiency. Shortcomings of existing instrumentation are also noted. Speculation about how to successfully resolve these issues is a key part of the discussion. PMID:25458665

Redshifts of groups and clusters in the rich superclusters 1451+22 and 1615+43

NASA Technical Reports Server (NTRS)

Ciardullo, R.; Ford, H.; Bartko, F.; Harms, R.

1983-01-01

Redshift measurements and finding charts are presented for galaxy clusters in the field of two rich, distant superclusters. Both systems are shown to have morphological and dynamical properties similar to the nearby superclusters, including small internal velocity dispersions and high density contrasts in redshift space. This data is consistent with two interpretations: either both superclusters are highly flattened systems with major axes close to the plane of the sky, or the observed velocity dispersions do not arise from unperturbed Hubble flow. If the latter explanation is correct, these radial velocity data are a powerful probe of the large scale matter density in the universe.

Manifestations of Dynamical Localization in the Disordered XXZ Spin Chain

NASA Astrophysics Data System (ADS)

Elgart, Alexander; Klein, Abel; Stolz, Günter

2018-04-01

We study disordered XXZ spin chains in the Ising phase exhibiting droplet localization, a single cluster localization property we previously proved for random XXZ spin chains. It holds in an energy interval I near the bottom of the spectrum, known as the droplet spectrum. We establish dynamical manifestations of localization in the energy window I, including non-spreading of information, zero-velocity Lieb-Robinson bounds, and general dynamical clustering. Our results do not rely on knowledge of the dynamical characteristics of the model outside the droplet spectrum. A byproduct of our analysis is that for random XXZ spin chains this droplet localization can happen only inside the droplet spectrum.

Infrared Multiple Photon Dissociation Spectroscopy Of Metal Cluster-Adducts

NASA Astrophysics Data System (ADS)

Cox, D. M.; Kaldor, A.; Zakin, M. R.

1987-01-01

Recent development of the laser vaporization technique combined with mass-selective detection has made possible new studies of the fundamental chemical and physical properties of unsupported transition metal clusters as a function of the number of constituent atoms. A variety of experimental techniques have been developed in our laboratory to measure ionization threshold energies, magnetic moments, and gas phase reactivity of clusters. However, studies have so far been unable to determine the cluster structure or the chemical state of chemisorbed species on gas phase clusters. The application of infrared multiple photon dissociation IRMPD to obtain the IR absorption properties of metal cluster-adsorbate species in a molecular beam is described here. Specifically using a high power, pulsed CO2 laser as the infrared source, the IRMPD spectrum for methanol chemisorbed on small iron clusters is measured as a function of the number of both iron atoms and methanols in the complex for different methanol isotopes. Both the feasibility and potential utility of IRMPD for characterizing metal cluster-adsorbate interactions are demonstrated. The method is generally applicable to any cluster or cluster-adsorbate system dependent only upon the availability of appropriate high power infrared sources.

Functionalizing graphene by embedded boron clusters

NASA Astrophysics Data System (ADS)

Quandt, Alexander; Özdoğan, Cem; Kunstmann, Jens; Fehske, Holger

2008-08-01

We present a model system that might serve as a blueprint for the controlled layout of graphene based nanodevices. The systems consists of chains of B7 clusters implanted in a graphene matrix, where the boron clusters are not directly connected. We show that the graphene matrix easily accepts these alternating B7-C6 chains and that the implanted boron components may dramatically modify the electronic properties of graphene based nanomaterials. This suggests a functionalization of graphene nanomaterials, where the semiconducting properties might be supplemented by parts of the graphene matrix itself, but the basic wiring will be provided by alternating chains of implanted boron clusters that connect these areas.

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

NASA Astrophysics Data System (ADS)

Zhang, Ge; Zhai, Zhongyuan; Sheng, Yong

2017-04-01

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

Blue Stragglers in Clusters and Integrated Spectral Properties of Stellar Populations

NASA Astrophysics Data System (ADS)

Xin, Yu; Deng, Licai

Blue straggler stars are the most prominent bright objects in the colour-magnitude diagram of a star cluster that challenges the theory of stellar evolution. Star clusters are the closest counterparts of the theoretical concept of simple stellar populations (SSPs) in the Universe. SSPs are widely used as the basic building blocks to interpret stellar contents in galaxies. The concept of an SSP is a group of coeval stars which follows a given distribution in mass, and has the same chemical property and age. In practice, SSPs are more conveniently made by the latest stellar evolutionary models of single stars. In reality, however, stars can be more complicated than just single either at birth time or during the course of evolution in a typical environment. Observations of star clusters show that there are always exotic objects which do not follow the predictions of standard theory of stellar evolution. Blue straggler stars (BSSs), as discussed intensively in this book both observationally and theoretically, are very important in our context when considering the integrated spectral properties of a cluster, or a simple stellar population. In this chapter, we are going to describe how important the contribution of BSSs is to the total light of a cluster.

Four- and eight-membered rings carbon nanotubes: A new class of carbon nanomaterials

NASA Astrophysics Data System (ADS)

Li, Fangfang; Lu, Junzhe; Zhu, Hengjiang; Lin, Xiang

2018-06-01

A new class of carbon nanomaterials composed of alternating four- and eight-membered rings is studied by density functional theory (DFT), including single-walled carbon nanotubes (SWCNTs) double-walled carbon nanotubes (DWCNTs) and triple-walled CNTs (TWCNTs). The analysis of geometrical structure shows that carbon atoms' hybridization in novel carbon tubular clusters (CTCs) and the corresponding carbon nanotubes (CNTs) are both sp2 hybridization; The thermal properties exhibit the high stability of these new CTCs. The results of energy band and density of state (DOS) indicate that the electronic properties of CNTs are independent of their diameter, number of walls and chirality, exhibit obvious metal properties.

Coupled multipolar interactions in small-particle metallic clusters.

PubMed

Pustovit, Vitaly N; Sotelo, Juan A; Niklasson, Gunnar A

2002-03-01

We propose a new formalism for computing the optical properties of small clusters of particles. It is a generalization of the coupled dipole-dipole particle-interaction model and allows one in principle to take into account all multipolar interactions in the long-wavelength limit. The method is illustrated by computations of the optical properties of N = 6 particle clusters for different multipolar approximations. We examine the effect of separation between particles and compare the optical spectra with the discrete-dipole approximation and the generalized Mie theory.

First-principles melting of gallium clusters down to nine atoms: structural and electronic contributions to melting.

PubMed

Steenbergen, Krista G; Gaston, Nicola

2013-10-07

First-principles Born-Oppenheimer molecular dynamics simulations of small gallium clusters, including parallel tempering, probe the distinction between cluster and molecule in the size range of 7-12 atoms. In contrast to the larger sizes, dynamic measures of structural change at finite temperature demonstrate that Ga7 and Ga8 do not melt, suggesting a size limit to melting in gallium exists at 9 atoms. Analysis of electronic structure further supports this size limit, additionally demonstrating that a covalent nature cannot be identified for clusters larger than the gallium dimer. Ga9, Ga10 and Ga11 melt at greater-than-bulk temperatures, with no evident covalent character. As Ga12 represents the first small gallium cluster to melt at a lower-than-bulk temperature, we examine the structural properties of each cluster at finite temperature in order to probe both the origins of greater-than-bulk melting, as well as the significant differences in melting temperatures induced by a single atom addition. Size-sensitive melting temperatures can be explained by both energetic and entropic differences between the solid and liquid phases for each cluster. We show that the lower-than-bulk melting temperature of the 12-atom cluster can be attributed to persistent pair bonding, reminiscent of the pairing observed in α-gallium. This result supports the attribution of greater-than-bulk melting in gallium clusters to the anomalously low melting temperature of the bulk, due to its dimeric structure.

Equilibrium geometries, electronic and magnetic properties of small AunNi- (n = 1-9) clusters

NASA Astrophysics Data System (ADS)

Tang, Cui-Ming; Chen, Xiao-Xu; Yang, Xiang-Dong

2014-05-01

Geometrical, electronic and magnetic properties of small AunNi- (n = 1-9) clusters have been investigated based on density functional theory (DFT) at PW91P86 level. An extensive structural search shows that the relative stable structures of AunNi- (n = 1-9) clusters adopt 2D structure for n = 1-5, 7 and 3D structure for n = 6, 8-9. And the substitution of a Ni atom for an Au atom in the Au-n+1 cluster obviously changes the structure of the host cluster. Moreover, an odd-even alternation phenomenon has been found for HOMO-LUMO energy gaps, indicating that the relative stable structures of the AunNi- clusters with odd-numbered gold atoms have a higher relative stability. Finally, the natural population analysis (NPA) and the vertical detachment energies (VDE) are studied, respectively. The theoretical values of VDE are reported for the first time to our best knowledge.

Catalysis by clusters with precise numbers of atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tyo, Eric C.; Vajda, Stefan

2015-07-03

Clusters that contain only a small number of atoms can exhibit unique and often unexpected properties. The clusters are of particular interest in catalysis because they can act as individual active sites, and minor changes in size and composition – such as the addition or removal of a single atom – can have a substantial influence on the activity and selectivity of a reaction. Here we review recent progress in the synthesis, characterization and catalysis of well-defined sub-nanometre clusters. We examine work on size-selected supported clusters in ultra-high vacuum environments and under realistic reaction conditions, and explore the use ofmore » computational methods to provide a mechanistic understanding of their catalytic properties. We also highlight the potential of size-selected clusters to provide insights into important catalytic processes and their use in the development of novel catalytic systems.« less

Molecular growth from a Mo176 to a Mo248 cluster

NASA Astrophysics Data System (ADS)

Müller, A.; Shah, Syed Q. N.; Bögge, H.; Schmidtmann, M.

1999-01-01

In polyoxometalate chemistry a large variety of compounds, clusters and solid-state structures can be formed by the linking together of well-defined metal-oxygen building blocks, . These species exhibit unusual topological and electronic properties, andfind applications ranging from medicine to industrial processes. The recently reported ring-shaped mixed-valence polyoxomolybdates of the type {Mo154} (refs 5, 6) and {Mo176} (refs 7, 8) represent a new class of giant clusters with nanometre-sized cavities and interesting properties for host-guest chemistry. Here we describe the formation of related clusters of the type {Mo248} formed by addition of further units to the inner surface of the {Mo176 } `wheel'. The additional units arrange themselves into two {Mo36} `hub-caps' on the initial wheel-clusters that are not stable in isolation. These findings reveal a new pathway to the development of complex coordination clusters.

The origin of ICM enrichment in the outskirts of present-day galaxy clusters from cosmological hydrodynamical simulations

NASA Astrophysics Data System (ADS)

Biffi, V.; Planelles, S.; Borgani, S.; Rasia, E.; Murante, G.; Fabjan, D.; Gaspari, M.

2018-05-01

The uniformity of the intracluster medium (ICM) enrichment level in the outskirts of nearby galaxy clusters suggests that chemical elements were deposited and widely spread into the intergalactic medium before the cluster formation. This observational evidence is supported by numerical findings from cosmological hydrodynamical simulations, as presented in Biffi et al., including the effect of thermal feedback from active galactic nuclei. Here, we further investigate this picture, by tracing back in time the spatial origin and metallicity evolution of the gas residing at z = 0 in the outskirts of simulated galaxy clusters. In these regions, we find a large distribution of iron abundances, including a component of highly enriched gas, already present at z = 2. At z > 1, the gas in the present-day outskirts was distributed over tens of virial radii from the main cluster and had been already enriched within high-redshift haloes. At z = 2, about 40 {per cent} of the most Fe-rich gas at z = 0 was not residing in any halo more massive than 10^{11} h^{-1} M_{⊙} in the region and yet its average iron abundance was already 0.4, w.r.t. the solar value by Anders & Grevesse. This confirms that the in situ enrichment of the ICM in the outskirts of present-day clusters does not play a significant role, and its uniform metal abundance is rather the consequence of the accretion of both low-metallicity and pre-enriched (at z > 2) gas, from the diffuse component and through merging substructures. These findings do not depend on the mass of the cluster nor on its core properties.

Open clusters in the Kepler field. II. NGC 6866

DOE Office of Scientific and Technical Information (OSTI.GOV)

Janes, Kenneth; Hoq, Sadia; Barnes, Sydney A.

We have developed a maximum-likelihood procedure to fit theoretical isochrones to the observed cluster color-magnitude diagrams of NGC 6866, an open cluster in the Kepler spacecraft field of view. The Markov chain Monte Carlo algorithm permits exploration of the entire parameter space of a set of isochrones to find both the best solution and the statistical uncertainties. For clusters in the age range of NGC 6866 with few, if any, red giant members, a purely photometric determination of the cluster properties is not well-constrained. Nevertheless, based on our UBVRI photometry alone, we have derived the distance, reddening, age, and metallicitymore » of the cluster and established estimates for the binary nature and membership probability of individual stars. We derive the following values for the cluster properties: (m – M) {sub V} = 10.98 ± 0.24, E(B – V) = 0.16 ± 0.04 (so the distance = 1250 pc), age =705 ± 170 Myr, and Z = 0.014 ± 0.005.« less

Multiple valence superatoms.

PubMed

Reveles, J U; Khanna, S N; Roach, P J; Castleman, A W

2006-12-05

We recently demonstrated that, in gas phase clusters containing aluminum and iodine atoms, an Al(13) cluster behaves like a halogen atom, whereas an Al(14) cluster exhibits properties analogous to an alkaline earth atom. These observations, together with our findings that Al(13)(-) is inert like a rare gas atom, have reinforced the idea that chosen clusters can exhibit chemical behaviors reminiscent of atoms in the periodic table, offering the exciting prospect of a new dimension of the periodic table formed by cluster elements, called superatoms. As the behavior of clusters can be controlled by size and composition, the superatoms offer the potential to create unique compounds with tailored properties. In this article, we provide evidence of an additional class of superatoms, namely Al(7)(-), that exhibit multiple valences, like some of the elements in the periodic table, and hence have the potential to form stable compounds when combined with other atoms. These findings support the contention that there should be no limitation in finding clusters, which mimic virtually all members of the periodic table.

Galaxy clusters in the SDSS Stripe 82 based on photometric redshifts

DOE PAGES

Durret, F.; Adami, C.; Bertin, E.; ...

2015-06-10

Based on a recent photometric redshift galaxy catalogue, we have searched for galaxy clusters in the Stripe ~82 region of the Sloan Digital Sky Survey by applying the Adami & MAzure Cluster FInder (AMACFI). Extensive tests were made to fine-tune the AMACFI parameters and make the cluster detection as reliable as possible. The same method was applied to the Millennium simulation to estimate our detection efficiency and the approximate masses of the detected clusters. Considering all the cluster galaxies (i.e. within a 1 Mpc radius of the cluster to which they belong and with a photoz differing by less thanmore » 0.05 from that of the cluster), we stacked clusters in various redshift bins to derive colour-magnitude diagrams and galaxy luminosity functions (GLFs). For each galaxy with absolute magnitude brighter than -19.0 in the r band, we computed the disk and spheroid components by applying SExtractor, and by stacking clusters we determined how the disk-to-spheroid flux ratio varies with cluster redshift and mass. We also detected 3663 clusters in the redshift range 0.1513 and a few 10 14 solar masses. Furthermore, by stacking the cluster galaxies in various redshift bins, we find a clear red sequence in the (g'-r') versus r' colour-magnitude diagrams, and the GLFs are typical of clusters, though with a possible contamination from field galaxies. The morphological analysis of the cluster galaxies shows that the fraction of late-type to early-type galaxies shows an increase with redshift (particularly in high mass clusters) and a decrease with detection level, i.e. cluster mass. From the properties of the cluster galaxies, the majority of the candidate clusters detected here seem to be real clusters with typical cluster properties.« less

Galaxy clusters in the SDSS Stripe 82 based on photometric redshifts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Durret, F.; Adami, C.; Bertin, E.

Based on a recent photometric redshift galaxy catalogue, we have searched for galaxy clusters in the Stripe ~82 region of the Sloan Digital Sky Survey by applying the Adami & MAzure Cluster FInder (AMACFI). Extensive tests were made to fine-tune the AMACFI parameters and make the cluster detection as reliable as possible. The same method was applied to the Millennium simulation to estimate our detection efficiency and the approximate masses of the detected clusters. Considering all the cluster galaxies (i.e. within a 1 Mpc radius of the cluster to which they belong and with a photoz differing by less thanmore » 0.05 from that of the cluster), we stacked clusters in various redshift bins to derive colour-magnitude diagrams and galaxy luminosity functions (GLFs). For each galaxy with absolute magnitude brighter than -19.0 in the r band, we computed the disk and spheroid components by applying SExtractor, and by stacking clusters we determined how the disk-to-spheroid flux ratio varies with cluster redshift and mass. We also detected 3663 clusters in the redshift range 0.1513 and a few 10 14 solar masses. Furthermore, by stacking the cluster galaxies in various redshift bins, we find a clear red sequence in the (g'-r') versus r' colour-magnitude diagrams, and the GLFs are typical of clusters, though with a possible contamination from field galaxies. The morphological analysis of the cluster galaxies shows that the fraction of late-type to early-type galaxies shows an increase with redshift (particularly in high mass clusters) and a decrease with detection level, i.e. cluster mass. From the properties of the cluster galaxies, the majority of the candidate clusters detected here seem to be real clusters with typical cluster properties.« less

Electronic and geometric properties of ETS-10: QM/MM studies of cluster models.

PubMed

Zimmerman, Anne Marie; Doren, Douglas J; Lobo, Raul F

2006-05-11

Hybrid DFT/MM methods have been used to investigate the electronic and geometric properties of the microporous titanosilicate ETS-10. A comparison of finite length and periodic models demonstrates that band gap energies for ETS-10 can be well represented with relatively small cluster models. Optimization of finite clusters leads to different local geometries for bulk and end sites, where the local bulk TiO6 geometry is in good agreement with recent experimental results. Geometry optimizations reveal that any asymmetry within the axial O-Ti-O chain is negligible. The band gap in the optimized model corresponds to a O(2p) --> Tibulk(3d) transition. The results suggest that the three Ti atom, single chain, symmetric, finite cluster is an effective model for the geometric and electronic properties of bulk and end TiO6 groups in ETS-10.

Towards scalable nano-engineering of graphene

PubMed Central

Martínez-Galera, A. J.; Brihuega, I.; Gutiérrez-Rubio, A.; Stauber, T.; Gómez-Rodríguez, J. M.

2014-01-01

By merging bottom-up and top-down strategies we tailor graphene's electronic properties within nanometer accuracy, which opens up the possibility to design optical and plasmonic circuitries at will. In a first step, graphene electronic properties are macroscopically modified exploiting the periodic potential generated by the self assembly of metal cluster superlattices on a graphene/Ir(111) surface. We then demonstrate that individual metal clusters can be selectively removed by a STM tip with perfect reproducibility and that the structures so created are stable even at room temperature. This enables one to nanopattern circuits down to the 2.5 nm only limited by the periodicity of the Moiré-pattern, i.e., by the distance between neighbouring clusters, and different electronic and optical properties should prevail in the covered and uncovered regions. The method can be carried out on micro-meter-sized regions with clusters of different materials permitting to tune the strength of the periodic potential. PMID:25472802

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

NASA Astrophysics Data System (ADS)

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.

Switchable molecular magnets

PubMed Central

SATO, Osamu

2012-01-01

Various molecular magnetic compounds whose magnetic properties can be controlled by external stimuli have been developed, including electrochemically, photochemically, and chemically tunable bulk magnets as well as a phototunable antiferromagnetic phase of single chain magnet. In addition, we present tunable paramagnetic mononuclear complexes ranging from spin crossover complexes and valence tautomeric complexes to Co complexes in which orbital angular momentum can be switched. Furthermore, we recently developed several switchable clusters and one-dimensional coordination polymers. The switching of magnetic properties can be achieved by modulating metals, ligands, and molecules/ions in the second sphere of the complexes. PMID:22728438

The galaxy-dark matter halo connection: which galaxy properties are correlated with the host halo mass?

NASA Astrophysics Data System (ADS)

Contreras, S.; Baugh, C. M.; Norberg, P.; Padilla, N.

2015-09-01

We demonstrate how the properties of a galaxy depend on the mass of its host dark matter subhalo, using two independent models of galaxy formation. For the cases of stellar mass and black hole mass, the median property value displays a monotonic dependence on subhalo mass. The slope of the relation changes for subhalo masses for which heating by active galactic nuclei becomes important. The median property values are predicted to be remarkably similar for central and satellite galaxies. The two models predict considerable scatter around the median property value, though the size of the scatter is model dependent. There is only modest evolution with redshift in the median galaxy property at a fixed subhalo mass. Properties such as cold gas mass and star formation rate, however, are predicted to have a complex dependence on subhalo mass. In these cases, subhalo mass is not a good indicator of the value of the galaxy property. We illustrate how the predictions in the galaxy property-subhalo mass plane differ from the assumptions made in some empirical models of galaxy clustering by reconstructing the model output using a basic subhalo abundance matching scheme. In its simplest form, abundance matching generally does not reproduce the clustering predicted by the models, typically resulting in an overprediction of the clustering signal. Using the predictions of the galaxy formation model for the correlations between pairs of galaxy properties, the basic abundance matching scheme can be extended to reproduce the model predictions more faithfully for a wider range of galaxy properties. Our results have implications for the analysis of galaxy clustering, particularly for low abundance samples.

Far-infrared properties of cluster galaxies

NASA Technical Reports Server (NTRS)

Bicay, M. D.; Giovanelli, R.

1987-01-01

Far-infrared properties are derived for a sample of over 200 galaxies in seven clusters: A262, Cancer, A1367, A1656 (Coma), A2147, A2151 (Hercules), and Pegasus. The IR-selected sample consists almost entirely of IR normal galaxies, with Log of L(FIR) = 9.79 solar luminosities, Log of L(FIR)/L(B) = 0,79, and Log of S(100 microns)/S(60 microns) = 0.42. None of the sample galaxies has Log of L(FIR) greater than 11.0 solar luminosities, and only one has a FIR-to-blue luminosity ratio greater than 10. No significant differences are found in the FIR properties of HI-deficient and HI-normal cluster galaxies.

Simulating radiative feedback and star cluster formation in GMCs - II. Mass dependence of cloud destruction and cluster properties

NASA Astrophysics Data System (ADS)

Howard, Corey S.; Pudritz, Ralph E.; Harris, William E.

2017-09-01

The process of radiative feedback in giant molecular clouds (GMCs) is an important mechanism for limiting star cluster formation through the heating and ionization of the surrounding gas. We explore the degree to which radiative feedback affects early (≲5 Myr) cluster formation in GMCs having masses that range from 104 to 106 M⊙ using the flash code. The inclusion of radiative feedback lowers the efficiency of cluster formation by 20-50 per cent relative to hydrodynamic simulations. Two models in particular - 5 × 104 and 105 M⊙ - show the largest suppression of the cluster formation efficiency, corresponding to a factor of ˜2. For these clouds only, the internal energy, a measure of the energy injected by radiative feedback, exceeds the gravitational potential for a significant amount of time. We find a clear relation between the maximum cluster mass, Mc,max, formed in a GMC and the mass of the GMC itself, MGMC: Mc,max ∝ M_{GMC}^{0.81}. This scaling result suggests that young globular clusters at the necessary scale of 106 M⊙ form within host GMCs of masses near ˜5 × 107 M⊙. We compare simulated cluster mass distributions to the observed embedded cluster mass function [d log (N)/dlog (M) ∝ Mβ where β = -1] and find good agreement (β = -0.99 ± 0.14) only for simulations including radiative feedback, indicating this process is important in controlling the growth of young clusters. However, the high star formation efficiencies, which range from 16 to 21 per cent, and high star formation rates compared to locally observed regions suggest other feedback mechanisms are also important during the formation and growth of stellar clusters.

THE CLUSTER LENSING AND SUPERNOVA SURVEY WITH HUBBLE: AN OVERVIEW

DOE Office of Scientific and Technical Information (OSTI.GOV)

Postman, Marc; Coe, Dan; Bradley, Larry

2012-04-01

The Cluster Lensing And Supernova survey with Hubble (CLASH) is a 524-orbit Multi-Cycle Treasury Program to use the gravitational lensing properties of 25 galaxy clusters to accurately constrain their mass distributions. The survey, described in detail in this paper, will definitively establish the degree of concentration of dark matter in the cluster cores, a key prediction of structure formation models. The CLASH cluster sample is larger and less biased than current samples of space-based imaging studies of clusters to similar depth, as we have minimized lensing-based selection that favors systems with overly dense cores. Specifically, 20 CLASH clusters are solelymore » X-ray selected. The X-ray-selected clusters are massive (kT > 5 keV) and, in most cases, dynamically relaxed. Five additional clusters are included for their lensing strength ({theta}{sub Ein} > 35'' at z{sub s} = 2) to optimize the likelihood of finding highly magnified high-z (z > 7) galaxies. A total of 16 broadband filters, spanning the near-UV to near-IR, are employed for each 20-orbit campaign on each cluster. These data are used to measure precise ({sigma}{sub z} {approx} 0.02(1 + z)) photometric redshifts for newly discovered arcs. Observations of each cluster are spread over eight epochs to enable a search for Type Ia supernovae at z > 1 to improve constraints on the time dependence of the dark energy equation of state and the evolution of supernovae. We present newly re-derived X-ray luminosities, temperatures, and Fe abundances for the CLASH clusters as well as a representative source list for MACS1149.6+2223 (z 0.544).« less

Perturbation of the quinone-binding site of complex II alters the electronic properties of the proximal [3Fe-4S] iron-sulfur cluster.

PubMed

Ruprecht, Jonathan; Iwata, So; Rothery, Richard A; Weiner, Joel H; Maklashina, Elena; Cecchini, Gary

2011-04-08

Succinate-ubiquinone oxidoreductase (SQR) and menaquinol-fumarate oxidoreductase (QFR) from Escherichia coli are members of the complex II family of enzymes. SQR and QFR catalyze similar reactions with quinones; however, SQR preferentially reacts with higher potential ubiquinones, and QFR preferentially reacts with lower potential naphthoquinones. Both enzymes have a single functional quinone-binding site proximal to a [3Fe-4S] iron-sulfur cluster. A difference between SQR and QFR is that the redox potential of the [3Fe-4S] cluster in SQR is 140 mV higher than that found in QFR. This may reflect the character of the different quinones with which the two enzymes preferentially react. To investigate how the environment around the [3Fe-4S] cluster affects its redox properties and catalysis with quinones, a conserved amino acid proximal to the cluster was mutated in both enzymes. It was found that substitution of SdhB His-207 by threonine (as found in QFR) resulted in a 70-mV lowering of the redox potential of the cluster as measured by EPR. The converse substitution in QFR raised the redox potential of the cluster. X-ray structural analysis suggests that placing a charged residue near the [3Fe-4S] cluster is a primary reason for the alteration in redox potential with the hydrogen bonding environment having a lesser effect. Steady state enzyme kinetic characterization of the mutant enzymes shows that the redox properties of the [3Fe-4S] cluster have only a minor effect on catalysis.

[3Fe-4S] to [4Fe-4S] cluster conversion in Desulfovibrio fructosovorans [NiFe] hydrogenase by site-directed mutagenesis

PubMed Central

Rousset, Marc; Montet, Yael; Guigliarelli, Bruno; Forget, Nicole; Asso, Marcel; Bertrand, Patrick; Fontecilla-Camps, Juan C.; Hatchikian, E. Claude

1998-01-01

The role of the high potential [3Fe-4S]1+,0 cluster of [NiFe] hydrogenase from Desulfovibrio species located halfway between the proximal and distal low potential [4Fe-4S]2+,1+ clusters has been investigated by using site-directed mutagenesis. Proline 238 of Desulfovibrio fructosovorans [NiFe] hydrogenase, which occupies the position of a potential ligand of the lacking fourth Fe-site of the [3Fe-4S] cluster, was replaced by a cysteine residue. The properties of the mutant enzyme were investigated in terms of enzymatic activity, EPR, and redox properties of the iron-sulfur centers and crystallographic structure. We have shown on the basis of both spectroscopic and x-ray crystallographic studies that the [3Fe-4S] cluster of D. fructosovorans hydrogenase was converted into a [4Fe-4S] center in the P238 mutant. The [3Fe-4S] to [4Fe-4S] cluster conversion resulted in a lowering of approximately 300 mV of the midpoint potential of the modified cluster, whereas no significant alteration of the spectroscopic and redox properties of the two native [4Fe-4S] clusters and the NiFe center occurred. The significant decrease of the midpoint potential of the intermediate Fe-S cluster had only a slight effect on the catalytic activity of the P238C mutant as compared with the wild-type enzyme. The implications of the results for the role of the high-potential [3Fe-4S] cluster in the intramolecular electron transfer pathway are discussed. PMID:9751716

Exploring Relations Between BCG & Cluster Properties in the SPectroscopic IDentification of eROSITA Sources Survey from 0.05 < z < 0.3

NASA Astrophysics Data System (ADS)

Furnell, Kate E.; Collins, Chris A.; Kelvin, Lee S.; Clerc, Nicolas; Baldry, Ivan K.; Finoguenov, Alexis; Erfanianfar, Ghazaleh; Comparat, Johan; Schneider, Donald P.

2018-04-01

We present a sample of 329 low to intermediate redshift (0.05 < z < 0.3) brightest cluster galaxies (BCGs) in X-ray selected clusters from the SPectroscopic IDentification of eRosita Sources (SPIDERS) survey, a spectroscopic survey within Sloan Digital Sky Survey-IV (SDSS-IV). We define our BCGs by simultaneous consideration of legacy X-ray data from ROSAT, maximum likelihood outputs from an optical cluster-finder algorithm and visual inspection. Using SDSS imaging data, we fit Sérsic profiles to our BCGs in three bands (g, r, i) with SIGMA, a GALFIT-based software wrapper. We examine the reliability of our fits by running our pipeline on ˜104 psf-convolved model profiles injected into 8 random cluster fields; we then use the results of this analysis to create a robust subsample of 198 BCGs. We outline three cluster properties of interest: overall cluster X-ray luminosity (LX), cluster richness as estimated by REDMAPPER (λ) and cluster halo mass (M200), which is estimated via velocity dispersion. In general, there are significant correlations with BCG stellar mass between all three environmental properties, but no significant trends arise with either Sérsic index or effective radius. There is no major environmental dependence on the strength of the relation between effective radius and BCG stellar mass. Stellar mass therefore arises as the most important factor governing BCG morphology. Our results indicate that our sample consists of a large number of relaxed, mature clusters containing broadly homogeneous BCGs up to z ˜ 0.3, suggesting that there is little evidence for much ongoing structural evolution for BCGs in these systems.

Homo-FRET imaging as a tool to quantify protein and lipid clustering.

PubMed

Bader, Arjen N; Hoetzl, Sandra; Hofman, Erik G; Voortman, Jarno; van Bergen en Henegouwen, Paul M P; van Meer, Gerrit; Gerritsen, Hans C

2011-02-25

Homo-FRET, Förster resonance energy transfer between identical fluorophores, can be conveniently measured by observing its effect on the fluorescence anisotropy. This review aims to summarize the possibilities of fluorescence anisotropy imaging techniques to investigate clustering of identical proteins and lipids. Homo-FRET imaging has the ability to determine distances between fluorophores. In addition it can be employed to quantify cluster sizes as well as cluster size distributions. The interpretation of homo-FRET signals is complicated by the fact that both the mutual orientations of the fluorophores and the number of fluorophores per cluster affect the fluorescence anisotropy in a similar way. The properties of the fluorescence probes are very important. Taking these properties into account is critical for the correct interpretation of homo-FRET signals in protein- and lipid-clustering studies. This is be exemplified by studies on the clustering of the lipid raft markers GPI and K-ras, as well as for EGF receptor clustering in the plasma membrane. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Tailoring magnetic properties of Co nanocluster assembled films using hydrogen

NASA Astrophysics Data System (ADS)

Romero, C. P.; Volodin, A.; Paddubrouskaya, H.; Van Bael, M. J.; Van Haesendonck, C.; Lievens, P.

2018-07-01

Tailoring magnetic properties in nanocluster assembled cobalt (Co) thin films was achieved by admitting a small percentage of H2 gas (∼2%) into the Co gas phase cluster formation chamber prior to deposition. The oxygen content in the films is considerably reduced by the presence of hydrogen during the cluster formation, leading to enhanced magnetic interactions between clusters. Two sets of Co samples were fabricated, one without hydrogen gas and one with hydrogen gas. Magnetic properties of the non-hydrogenated and the hydrogen-treated Co nanocluster assembled films are comparatively studied using magnetic force microscopy and vibrating sample magnetometry. When comparing the two sets of samples the considerably larger coercive field of the H2-treated Co nanocluster film and the extended micrometer-sized magnetic domain structure confirm the enhancement of magnetic interactions between clusters. The thickness of the antiferromagnetic CoO layer is controlled with this procedure and modifies the exchange bias effect in these films. The exchange bias shift is lower for the H2-treated Co nanocluster film, which indicates that a thinner antiferromagnetic CoO reduces the coupling with the ferromagnetic Co. The hydrogen-treatment method can be used to tailor the oxidation levels thus controlling the magnetic properties of ferromagnetic cluster-assembled films.

Bonding properties of FCC-like Au 44 (SR) 28 clusters from X-ray absorption spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Rui; Chevrier, Daniel M.; Zeng, Chenjie

Thiolate-protected gold clusters with precisely controlled atomic composition have recently emerged as promising candidates for a variety of applications because of their unique optical, electronic, and catalytic properties. The recent discovery of the Au44(SR)28 total structure is considered as an interesting finding in terms of the face-centered cubic (FCC)-like core structure in small gold-thiolate clusters. Herein, the unique bonding properties of Au44(SR)28 is analyzed using temperature-dependent X-ray absorption spectroscopy (XAS) measurements at the Au L3-edge and compared with other FCC-like clusters such as Au36(SR)24 and Au28(SR)20. A negative thermal expansion was detected for the Au–Au bonds of the metal coremore » (the first Au–Au shell) and was interpreted based on the unique Au core structure consisting of the Au4 units. EXAFS fitting results from Au28(SR)20, Au36(SR)24, and Au44(SR)28 show a size-dependent negative thermal expansion behavior in the first Au–Au shell, further highlighting the importance of the Au4 units in determining the Au core bonding properties and shedding light on the growth mechanism of these FCC-like Au clusters.« less

The optical properties of galaxies in the Ophiuchus cluster

NASA Astrophysics Data System (ADS)

Durret, F.; Wakamatsu, K.; Adami, C.; Nagayama, T.; Omega Muleka Mwewa Mwaba, J. M.

2018-05-01

Context. Ophiuchus is one of the most massive clusters known, but due to its low Galactic latitude its optical properties remain poorly known. Aims: We investigate the optical properties of Ophiuchus to obtain clues on the formation epoch of this cluster, and compare them to those of the Coma cluster, which is comparable in mass to Ophiuchus but much more dynamically disturbed. Methods: Based on a deep image of the Ophiuchus cluster in the r' band obtained at the Canada France Hawaii Telescope with the MegaCam camera, we have applied an iterative process to subtract the contribution of the numerous stars that, due to the low Galactic latitude of the cluster, pollute the image, and have obtained a photometric catalogue of 2818 galaxies fully complete at r' = 20.5 mag and still 91% complete at r' = 21.5 mag. We use this catalogue to derive the cluster Galaxy Luminosity Function (GLF) for the overall image and for a region (hereafter the "rectangle" region) covering exactly the same physical size as the region in which the GLF of the Coma cluster was previously studied. We then compute density maps based on an adaptive kernel technique, for different magnitude limits, and define three circular regions covering 0.08, 0.08, and 0.06 deg2, respectively, centred on the cluster (C), on northwest (NW) of the cluster, and southeast (SE) of the cluster, in which we compute the GLFs. Results: The GLF fits are much better when a Gaussian is added to the usual Schechter function, to account for the excess of very bright galaxies. Compared to Coma, Ophiuchus shows a strong excess of bright galaxies. Conclusions: The properties of the two nearby very massive clusters Ophiuchus and Coma are quite comparable, though they seem embedded in different large-scale environments. Our interpretation is that Ophiuchus was built up long ago, as confirmed by its relaxed state (see paper I) while Coma is still in the process of forming. The photometric catalogue of Ophiuchus (full Table B.1) is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/613/A20

RELICS: Strong Lens Models for Five Galaxy Clusters from the Reionization Lensing Cluster Survey

NASA Astrophysics Data System (ADS)

Cerny, Catherine; Sharon, Keren; Andrade-Santos, Felipe; Avila, Roberto J.; Bradač, Maruša; Bradley, Larry D.; Carrasco, Daniela; Coe, Dan; Czakon, Nicole G.; Dawson, William A.; Frye, Brenda L.; Hoag, Austin; Huang, Kuang-Han; Johnson, Traci L.; Jones, Christine; Lam, Daniel; Lovisari, Lorenzo; Mainali, Ramesh; Oesch, Pascal A.; Ogaz, Sara; Past, Matthew; Paterno-Mahler, Rachel; Peterson, Avery; Riess, Adam G.; Rodney, Steven A.; Ryan, Russell E.; Salmon, Brett; Sendra-Server, Irene; Stark, Daniel P.; Strolger, Louis-Gregory; Trenti, Michele; Umetsu, Keiichi; Vulcani, Benedetta; Zitrin, Adi

2018-06-01

Strong gravitational lensing by galaxy clusters magnifies background galaxies, enhancing our ability to discover statistically significant samples of galaxies at {\\boldsymbol{z}}> 6, in order to constrain the high-redshift galaxy luminosity functions. Here, we present the first five lens models out of the Reionization Lensing Cluster Survey (RELICS) Hubble Treasury Program, based on new HST WFC3/IR and ACS imaging of the clusters RXC J0142.9+4438, Abell 2537, Abell 2163, RXC J2211.7–0349, and ACT-CLJ0102–49151. The derived lensing magnification is essential for estimating the intrinsic properties of high-redshift galaxy candidates, and properly accounting for the survey volume. We report on new spectroscopic redshifts of multiply imaged lensed galaxies behind these clusters, which are used as constraints, and detail our strategy to reduce systematic uncertainties due to lack of spectroscopic information. In addition, we quantify the uncertainty on the lensing magnification due to statistical and systematic errors related to the lens modeling process, and find that in all but one cluster, the magnification is constrained to better than 20% in at least 80% of the field of view, including statistical and systematic uncertainties. The five clusters presented in this paper span the range of masses and redshifts of the clusters in the RELICS program. We find that they exhibit similar strong lensing efficiencies to the clusters targeted by the Hubble Frontier Fields within the WFC3/IR field of view. Outputs of the lens models are made available to the community through the Mikulski Archive for Space Telescopes.

Generating clustered scale-free networks using Poisson based localization of edges

NASA Astrophysics Data System (ADS)

Türker, İlker

2018-05-01

We introduce a variety of network models using a Poisson-based edge localization strategy, which result in clustered scale-free topologies. We first verify the success of our localization strategy by realizing a variant of the well-known Watts-Strogatz model with an inverse approach, implying a small-world regime of rewiring from a random network through a regular one. We then apply the rewiring strategy to a pure Barabasi-Albert model and successfully achieve a small-world regime, with a limited capacity of scale-free property. To imitate the high clustering property of scale-free networks with higher accuracy, we adapted the Poisson-based wiring strategy to a growing network with the ingredients of both preferential attachment and local connectivity. To achieve the collocation of these properties, we used a routine of flattening the edges array, sorting it, and applying a mixing procedure to assemble both global connections with preferential attachment and local clusters. As a result, we achieved clustered scale-free networks with a computational fashion, diverging from the recent studies by following a simple but efficient approach.

Influence of Carbon Nanotube Clustering on Mechanical and Electrical Properties of Cement Pastes

PubMed Central

Jang, Sung-Hwan; Kawashima, Shiho; Yin, Huiming

2016-01-01

Given the continued challenge of dispersion, for practical purposes, it is of interest to evaluate the impact of multi-walled carbon nanotubes (MWCNTs) at different states of clustering on the eventual performance properties of cement paste. This study evaluated the clustering of MWCNTs and the resultant effect on the mechanical and electrical properties when incorporated into cement paste. Cement pastes containing different concentrations of MWCNTs (up to 0.5% by mass of cement) with/without surfactant were characterized. MWCNT clustering was assessed qualitatively in an aqueous solution through visual observation, and quantitatively in cement matrices using a scanning electron microscopy technique. Additionally, the corresponding 28-day compressive strength, tensile strength, and electrical conductivity were measured. Results showed that the use of surfactant led to a downward shift in the MWCNT clustering size distribution in the matrices of MWCNT/cement paste, indicating improved dispersion of MWCNTs. The compressive strength, tensile strength, and electrical conductivity of the composites with surfactant increased with MWCNT concentration and were higher than those without surfactant at all concentrations. PMID:28773348

Density functional study of the structural, electronic, and magnetic properties of Mo n and Mo n S ( n = 1 - 10) clusters

NASA Astrophysics Data System (ADS)

Ziane, M.; Amitouche, F.; Bouarab, S.; Vega, A.

2017-12-01

Structural and electronic properties of pure molybdenum Mo n and molybdenum-sulfide Mo n S ( n = 1 - 10) clusters were investigated in the framework of the density functional theory within the generalized gradient approximation to exchange and correlation with the aim of addressing how doping with a single S atom affects the geometries, magnetic properties, and reactivity of pure molybdenum clusters. These clusters exhibit a less marked tendency to dimerization than their isoelectronic Cr counterparts despite sharing their half-filled valence shell configuration. Doping with a single S impurity is enough to change the structure of the host molybdenum cluster to a large extent, as well as to modify the bonding pattern, the magnetic state and the magnetic moment distribution in the Mo host. Vertical ionization potentials and electron affinities are calculated to determine global reactivity indicators like the electronegativity and the chemical hardness. The results are discussed in terms of the thermodynamical and relative stabilities, charge transfer effects, and spin-polarized densities of electronic states.

Recent development in deciphering the structure of luminescent silver nanodots

NASA Astrophysics Data System (ADS)

Choi, Sungmoon; Yu, Junhua

2017-05-01

Matrix-stabilized silver clusters and stable luminescent few-atom silver clusters, referred to as silver nanodots, show notable difference in their photophysical properties. We present recent research on deciphering the nature of silver clusters and nanodots and understanding the factors that lead to variations in luminescent mechanisms. Due to their relatively simple structure, the matrix-stabilized clusters have been well studied. However, the single-stranded DNA (ssDNA)-stabilized silver nanodots that show the most diverse emission wavelengths and the best photophysical properties remain mysterious species. It is clear that their photophysical properties highly depend on their protection scaffolds. Analyses from combinations of high-performance liquid chromatography, inductively coupled plasma-atomic emission spectroscopy, electrophoresis, and mass spectrometry indicate that about 10 to 20 silver atoms form emissive complexes with ssDNA. However, it is possible that not all of the silver atoms in the complex form effective emission centers. Investigation of the nanodot structure will help us understand why luminescent silver nanodots are stable in aqueous solution and how to further improve their chemical and photophysical properties.

Rare isotopes and the sound of dilute nuclear matter

NASA Astrophysics Data System (ADS)

Papakonstantinou, P.

2018-04-01

Dilute baryonic matter, at densities below the normal saturation density of symmetric matter, is found on the crust of neutron stars and in collapsing supernova matter, its properties determining the evolution of those stellar objects. It is also readily found on the surface of ordinary and exotic atomic nuclei and lives fleetingly in the form of space-extended resonances of excited nucleons. Liminal states of nuclear matter, between saturation and full evaporation or clusterization, are manifest in the structure of symmetric nuclei through clustering and of very asymmetric rare species in haloes and the neutron skin; they stand literally at the threshold of a nucleus's response to hadronic probes, including processes which hinder or enable fusion. In this contribution I focus on excited states, and in particular exotic or not-so-exotic dipole excitation modes of N = Z nuclei and neutron-rich species, including new theoretical results on threshold strength. Modes of special interest are vibrations of and within diffuse surface layers and alpha-cluster oscillations. The modeling of such processes is relevant, directly or indirectly, for the description of reactions at astrophysical energies.

Computational chemistry of modified [MFe3S4] and [M2Fe2S4] clusters: assessment of trends in electronic structure and properties.

PubMed

Jensen, Kasper P; Ooi, Bee-Lean; Christensen, Hans E M

2008-12-18

The aim of this work is to understand the molecular evolution of iron-sulfur clusters in terms of electronic structure and function. Metal-substituted models of biological [Fe(4)S(4)] clusters in oxidation states [M(x)Fe(4-x)S(4)](3+/2+/1+) have been studied by density functional theory (M = Cr, Mn, Fe, Co, Ni, Cu, Zn, and Pd, with x = 1 or 2). Most of these clusters have not been characterized before. For those that have been characterized experimentally, very good agreement is obtained, implying that also the predicted structures and properties of new clusters are accurate. Mean absolute errors are 0.024 A for bond lengths ([Fe(4)S(4)], [NiFe(3)S(4)], [CoFe(3)S(4)]) and 0.09 V for shifts in reduction potentials relative to the [Fe(4)S(4)] cluster. All structures form cuboidal geometries similar to the all-iron clusters, except the Pd-substituted clusters, which instead form highly distorted trigonal and tetragonal local sites in compromised, pseudocuboidal geometries. In contrast to other electron-transfer sites, cytochromes, blue copper proteins, and smaller iron-sulfur clusters, we find that the [Fe(4)S(4)] clusters are very insensitive to metal substitution, displaying quite small changes in reorganization energies and reduction potentials upon substitution. Thus, the [Fe(4)S(4)] clusters have an evolutionary advantage in being robust to pollution from other metals, still retaining function. We analyze in detail the electronic structure of individual clusters and rationalize spin couplings and redox activity. Often, several configurations are very close in energy, implying possible use as spin-crossover systems, and spin states are predicted accurately in all but one case ([CuFe(3)S(4)]). The results are anticipated to be helpful in defining new molecular systems with catalytic and magnetic properties.

The cluster model of a hot dense vapor

NASA Astrophysics Data System (ADS)

Zhukhovitskii, D. I.

2015-04-01

We explore thermodynamic properties of a vapor in the range of state parameters where the contribution to thermodynamic functions from bound states of atoms (clusters) dominates over the interaction between the components of the vapor in free states. The clusters are assumed to be light and sufficiently "hot" for the number of bonds to be minimized. We use the technique of calculation of the cluster partition function for the cluster with a minimum number of interatomic bonds to calculate the caloric properties (heat capacity and velocity of sound) for an ideal mixture of the lightest clusters. The problem proves to be exactly solvable and resulting formulas are functions solely of the equilibrium constant of the dimer formation. These formulas ensure a satisfactory correlation with the reference data for the vapors of cesium, mercury, and argon up to moderate densities in both the sub- and supercritical regions. For cesium, we extend the model to the densities close to the critical one by inclusion of the clusters of arbitrary size. Knowledge of the cluster composition of the cesium vapor makes it possible to treat nonequilibrium phenomena such as nucleation of the supersaturated vapor, for which the effect of the cluster structural transition is likely to be significant.

Investigations of Galaxy Clusters Using Gravitational Lensing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wiesner, Matthew P.

2014-08-01

In this dissertation, we discuss the properties of galaxy clusters that have been determined using strong and weak gravitational lensing. A galaxy cluster is a collection of galaxies that are bound together by the force of gravity, while gravitational lensing is the bending of light by gravity. Strong lensing is the formation of arcs or rings of light surrounding clusters and weak lensing is a change in the apparent shapes of many galaxies. In this work we examine the properties of several samples of galaxy clusters using gravitational lensing. In Chapter 1 we introduce astrophysical theory of galaxy clusters andmore » gravitational lensing. In Chapter 2 we examine evidence from our data that galaxy clusters are more concentrated than cosmology would predict. In Chapter 3 we investigate whether our assumptions about the number of galaxies in our clusters was valid by examining new data. In Chapter 4 we describe a determination of a relationship between mass and number of galaxies in a cluster at higher redshift than has been found before. In Chapter 5 we describe a model of the mass distribution in one of the ten lensing systems discovered by our group at Fermilab. Finally in Chapter 6 we summarize our conclusions.« less

Density-functional theory study of the geometries, stabilities, and electronic properties of Au n Rb (n = 1-10) clusters: comparison with pure gold clusters

NASA Astrophysics Data System (ADS)

Hu, Yan-Fei; Jiang, Gang; Meng, Da-Qiao

2012-01-01

The density functional method with the relativistic effective core potential has been employed to investigate systematically the geometric structures, relative stabilities, growth-pattern behavior, and electronic properties of small bimetallic Au n Rb (n = 1-10) and pure gold Au n (n ≤ 11) clusters. For the geometric structures of the Au n Rb (n = 1-10) clusters, the dominant growth pattern is for a Rb-substituted Au n +1 cluster or one Au atom capped on a Au n -1Rb cluster, and the turnover point from a two-dimensional to a three-dimensional structure occurs at n = 4. Moreover, the stability of the ground-state structures of these clusters has been examined via an analysis of the average atomic binding energies, fragmentation energies, and the second-order difference of energies as a function of cluster size. The results exhibit a pronounced even-odd alternation phenomenon. The same pronounced even-odd alternations are found for the HOMO-LUMO gap, VIPs, VEAs, and the chemical hardness. In addition, about one electron charge transfers from the Au n host to the Rb atom in each corresponding Au n Rb cluster.

Special and general superatoms.

PubMed

Luo, Zhixun; Castleman, A Welford

2014-10-21

Bridging the gap between atoms and macroscopic matter, clusters continue to be a subject of increasing research interest. Among the realm of cluster investigations, an exciting development is the realization that chosen stable clusters can mimic the chemical behavior of an atom or a group of the periodic table of elements. This major finding known as a superatom concept was originated experimentally from the study of aluminum cluster reactivity conducted in 1989 by noting a dramatic size dependence of the reactivity where cluster anions containing a certain number of Al atoms were unreactive toward oxygen while the other species were etched away. This observation was well interpreted by shell closings on the basis of the jellium model, and the related concept (originally termed "unified atom") spawned a wide range of pioneering studies in the 1990s pertaining to the understanding of factors governing the properties of clusters. Under the inspiration of a superatom concept, advances in cluster science in finding stable species not only shed light on magic clusters (i.e., superatomic noble gas) but also enlightened the exploration of stable clusters to mimic the chemical behavior of atoms leading to the discovery of superhalogens, alkaline-earth metals, superalkalis, etc. Among them, certain clusters could enable isovalent isomorphism of precious metals, indicating application potential for inexpensive superatoms for industrial catalysis, while a few superalkalis were found to validate the interesting "harpoon mechanism" involved in the superatomic cluster reactivity; recently also found were the magnetic superatoms of which the cluster-assembled materials could be used in spin electronics. Up to now, extensive studies in cluster science have allowed the stability of superatomic clusters to be understood within a few models, including the jellium model, also aromaticity and Wade-Mingos rules depending on the geometry and metallicity of the cluster. However, the scope of application of the jellium model and modification of the theory to account for nonspherical symmetry and nonmetal-doped metal clusters are still illusive to be further developed. It is still worth mentioning that a superatom concept has also been introduced in ligand-stabilized metal clusters which could also follow the major shell-closing electron count for a spherical, square-well potential. By proposing a new concept named as special and general superatoms, herein we try to summarize all these investigations in series, expecting to provide an overview of this field with a primary focus on the joint undertakings which have given rise to the superatom concept. To be specific, for special superatoms, we limit to clusters under a strict jellium model and simply classify them into groups based on their valence electron counts. While for general superatoms we emphasize on nonmetal-doped metal clusters and ligand-stabilized metal clusters, as well as a few isovalent cluster systems. Hopefully this summary of special and general superatoms benefits the further development of cluster-related theory, and lights up the prospect of using them as building blocks of new materials with tailored properties, such as inexpensive isovalent systems for industrial catalysis, semiconductive superatoms for transistors, and magnetic superatoms for spin electronics.

A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters

NASA Astrophysics Data System (ADS)

Luque-Ceballos, Jonathan C.; Posada-Borbón, Alvaro; Herrera-Urbina, Ronaldo; Aceves, R.; Juárez-Sánchez, J. Octavio; Posada-Amarillas, Alvaro

2018-03-01

Spectroscopic properties of gas-phase copper sulfide clusters (CuS)n (n = 2-6) are calculated using Density Functional Theory (DFT) and time-dependent (TD) DFT approaches. The energy landscape of the potential energy surface is explored through a basin-hopping DFT methodology. Ground-state and low-lying isomer structures are obtained. The global search was performed at the B3PW91/SDD level of theory. Normal modes are calculated to validate the existence of optimal cluster structures. Energetic properties are obtained for the ground-state and isomer clusters and their relative energies are evaluated for probing isomerization. This is a few tenths of an eV, except for (CuS)2 cluster, which presents energy differences of ∼1 eV. Notable differences in the infrared spectra exist between the ground-state and first isomer structures, even for the (CuS)5 cluster, which has in both configurations a core copper pyramid. TDDFT provides the simulated absorption spectrum, presenting a theoretical description of optical absorption bands in terms of electronic excitations in the UV and visible regions. Results exhibit a significant dependence of the calculated UV/vis spectra on clusters size and shape regarding the ground state structures. Optical absorption is strong in the UV region, and weak or forbidden in the visible region of the spectrum.

Advanced Electrochemistry of Individual Metal Clusters Electrodeposited Atom by Atom to Nanometer by Nanometer.

PubMed

Kim, Jiyeon; Dick, Jeffrey E; Bard, Allen J

2016-11-15

Metal clusters are very important as building blocks for nanoparticles (NPs) for electrocatalysis and electroanalysis in both fundamental and applied electrochemistry. Attention has been given to understanding of traditional nucleation and growth of metal clusters and to their catalytic activities for various electrochemical applications in energy harvesting as well as analytical sensing. Importantly, understanding the properties of these clusters, primarily the relationship between catalysis and morphology, is required to optimize catalytic function. This has been difficult due to the heterogeneities in the size, shape, and surface properties. Thus, methods that address these issues are necessary to begin understanding the reactivity of individual catalytic centers as opposed to ensemble measurements, where the effect of size and morphology on the catalysis is averaged out in the measurement. This Account introduces our advanced electrochemical approaches to focus on each isolated metal cluster, where we electrochemically fabricated clusters or NPs atom by atom to nanometer by nanometer and explored their electrochemistry for their kinetic and catalytic behavior. Such approaches expand the dimensions of analysis, to include the electrochemistry of (1) a discrete atomic cluster, (2) solely a single NP, or (3) individual NPs in the ensemble sample. Specifically, we studied the electrocatalysis of atomic metal clusters as a nascent electrocatalyst via direct electrodeposition on carbon ultramicroelectrode (C UME) in a femtomolar metal ion precursor. In addition, we developed tunneling ultramicroelectrodes (TUMEs) to study electron transfer (ET) kinetics of a redox probe at a single metal NP electrodeposited on this TUME. Owing to the small dimension of a NP as an active area of a TUME, extremely high mass transfer conditions yielded a remarkably high standard ET rate constant, k 0 , of 36 cm/s for outer-sphere ET reaction. Most recently, we advanced nanoscale scanning electrochemical microscopy (SECM) imaging to resolve the electrocatalytic activity of individual electrodeposited NPs within an ensemble sample yielding consistent high k 0 values of ≥2 cm/s for the hydrogen oxidation reaction (HOR) at different NPs. We envision that our advanced electrochemical approaches will enable us to systematically address structure effects on the catalytic activity, thus providing a quantitative guideline for electrocatalysts in energy-related applications.

Legacy ExtraGalactic UV Survey (LEGUS): The HST View of Star Formation in Nearby Galaxies

NASA Astrophysics Data System (ADS)

Calzetti, Daniela; Lee, J. C.; Adamo, A.; Aloisi, A.; Andrews, J. E.; Brown, T. M.; Chandar, R.; Christian, C. A.; Cignoni, M.; Clayton, G. C.; Da Silva, R. L.; de Mink, S. E.; Dobbs, C.; Elmegreen, B.; Elmegreen, D. M.; Evans, A. S.; Fumagalli, M.; Gallagher, J. S.; Gouliermis, D.; Grebel, E.; Herrero-Davo`, A.; Hilbert, B.; Hunter, D. A.; Johnson, K. E.; Kennicutt, R.; Kim, H.; Krumholz, M. R.; Lennon, D. J.; Martin, C. D.; Nair, P.; Nota, A.; Pellerin, A.; Prieto, J.; Regan, M. W.; Sabbi, E.; Schaerer, D.; Schiminovich, D.; Smith, L. J.; Thilker, D. A.; Tosi, M.; Van Dyk, S. D.; Walterbos, R. A.; Whitmore, B. C.; Wofford, A.

2014-01-01

The Treasury program LEGUS (HST/GO-13364) is the first HST UV Atlas of nearby galaxies, and is aimed at the thorough investigation of star formation and its relation with galaxy environment, from the scales of individual stars to those of ~kpc clustered structures. The 154-orbits program is obtaining NUV,U,B,V,I images of 50 star-forming galaxies in the distance range 4-12 Mpc, covering the full range of morphology, star formation rate (SFR), mass, metallicity, internal structure, and interaction state found in the local Universe. The imaging survey will yield accurate recent (<50 Myr) star formation histories (SFHs) from resolved massive stars, and the extinction-corrected ages and masses of star clusters and associations. These extensive inventories of massive stars, clustered systems, and SFHs will be used to: (1) quantify how the clustering of star formation evolves both in space and in time; (2) discriminate among models of star cluster evolution; (3) investigate the effects of SFH on the UV SFR calibrations; (4) explore the impact of environment on star formation and cluster evolution across the full range of galactic and ISM properties. LEGUS observations will inform theories of star formation and galaxy evolution, and improve the understanding of the physical underpinning of the gas-star formation relation and the nature of the clumpy star formation at high redshift. LEGUS will generate the most homogeneous high-resolution, wide-field UV dataset to date, building and expanding on the GALEX legacy. Data products that will be delivered to the community include: catalogs of massive stars and star clusters, catalogs of star cluster properties (ages, masses, extinction), and a one-stop shop for all the ancillary data available for this well-studied galaxy sample. LEGUS will provide the reference survey and the foundation for future observations with JWST and with ALMA. This abstract accompanies another one from the same project, and presents the status of the project, its structure, and the data products that will be delivered to the community; the other abstract presents the science goals of LEGUS and how these will be addressed by the HST observations.

Polarization properties of fluorescent BSA protected Au25 nanoclusters.

PubMed

Raut, Sangram; Chib, Rahul; Rich, Ryan; Shumilov, Dmytro; Gryczynski, Zygmunt; Gryczynski, Ignacy

2013-04-21

BSA protected gold nanoclusters (Au25) are attracting a great deal of attention due to their unique spectroscopic properties and possible use in biophysical applications. Although there are reports on synthetic strategies, spectroscopy and applications, little is known about their polarization behavior. In this study, we synthesized the BSA protected Au25 nanoclusters and studied their steady state and time resolved fluorescence properties including polarization behavior in different solvents: glycerol, propylene glycol and water. We demonstrated that the nanocluster absorption spectrum can be separated from the extinction spectrum by subtraction of Rayleigh scattering. The nanocluster absorption spectrum is well approximated by three Gaussian components. By a comparison of the emissions from BSA Au25 clusters and rhodamine B in water, we estimated the quantum yield of nanoclusters to be higher than 0.06. The fluorescence lifetime of BSA Au25 clusters is long and heterogeneous with an average value of 1.84 μs. In glycerol at -20 °C the anisotropy is high, reaching a value of 0.35. However, the excitation anisotropy strongly depends on the excitation wavelengths indicating a significant overlap of the different transition moments. The anisotropy decay in water reveals a correlation time below 0.2 μs. In propylene glycol the measured correlation time is longer and the initial anisotropy depends on the excitation wavelength. BSA Au25 clusters, due to long lifetime and high polarization, can potentially be used in studying large macromolecules such as protein complexes with large molecular weight.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shin, Jaejin; Woo, Jong-Hak; Mulchaey, John S.

We perform a comprehensive study of X-ray cavities using a large sample of X-ray targets selected from the Chandra archive. The sample is selected to cover a large dynamic range including galaxy clusters, groups, and individual galaxies. Using β -modeling and unsharp masking techniques, we investigate the presence of X-ray cavities for 133 targets that have sufficient X-ray photons for analysis. We detect 148 X-ray cavities from 69 targets and measure their properties, including cavity size, angle, and distance from the center of the diffuse X-ray gas. We confirm the strong correlation between cavity size and distance from the X-raymore » center similar to previous studies. We find that the detection rates of X-ray cavities are similar among galaxy clusters, groups and individual galaxies, suggesting that the formation mechanism of X-ray cavities is independent of environment.« less

Binary and Millisecond Pulsars.

PubMed

Lorimer, Duncan R

2008-01-01

We review the main properties, demographics and applications of binary and millisecond radio pulsars. Our knowledge of these exciting objects has greatly increased in recent years, mainly due to successful surveys which have brought the known pulsar population to over 1800. There are now 83 binary and millisecond pulsars associated with the disk of our Galaxy, and a further 140 pulsars in 26 of the Galactic globular clusters. Recent highlights include the discovery of the young relativistic binary system PSR J1906+0746, a rejuvination in globular cluster pulsar research including growing numbers of pulsars with masses in excess of 1.5 M ⊙ , a precise measurement of relativistic spin precession in the double pulsar system and a Galactic millisecond pulsar in an eccentric ( e = 0.44) orbit around an unevolved companion. Supplementary material is available for this article at 10.12942/lrr-2008-8.

New concepts for molecular magnets

NASA Astrophysics Data System (ADS)

Pilawa, Bernd

1999-03-01

Miller and Epstein (1994) define molecular magnets as magnetic materials which are prepared by the low-temperature methods of the preparative chemistry. This definition includes molecular crystals of neutral radicals, radical salts and charge transfer complexes as well as metal complexes and polymers with unpaired spins (Dormann 1995). The challenge of molecular magnets consists in tailoring magnetic properties by specific modifications of the molecular units. The combination of magnetism with mechanical or electrical properties of molecular compounds promise materials of high technical interest (Gatteschi 1994a and 1994b, Möhwald 1996) and both the chemical synthesis of new molecular materials with magnetic properties as well as the physical investigation and explanation of these properties is important, in order to achieve any progress. This work deals with the physical characterization of the magnetic properties of molecular materials. It is organized as follows. In the first part molecular crystals of neutral radicals are studied. After briefly discussing the general magnetic properties of these materials and after an overview over the physical principles of exchange interaction between organic radicals I focus on the interplay between the crystallographic structure and the magnetic properties of various derivatives of the verdazyl and nitronyl nitroxide radicals. The magnetic properties of metal complexes are the subject of the second part. After an overview over the experimental and theoretical tools which are used for the investigation of the magnetic properties I shortly discuss the exchange coupling of transition metal ions and the magnetic properties of complexes of two and three metal ions. Special emphasis is given to spin cluster compounds. Spin cluster denote complexes of many magnetic ions. They are attractive as building blocks of molecular magnets as well as magnetic model compounds for the study of spin frustration, molecular super-paramagnetism and quasi one-dimensional magnets.

A density functional theory study on the structural and electronic properties of PbxSbySez (x + y + z = 2, 3) clusters

NASA Astrophysics Data System (ADS)

Peköz, Rengi˙n; Erkoç, Şaki˙r

2018-01-01

The structural and electronic properties of neutral ternary PbxSbySez clusters (x + y + z = 2, 3) in their ground states have been explored by means of density functional theory calculations. The geometric structures and binding energies are systematically explored and for the most stable configurations of each cluster type vibrational frequencies, charges on atoms, energy difference between highest occupied and lowest unoccupied molecular orbitals, and the possible dissociations channels have been analyzed. Depending on being binary or ternary cluster and composition, the most energetic structures have singlet, doublet or triplet ground states, and trimers prefer to form isosceles, equilateral or scalene triangle structure.

The effect of clulstering of galaxies on the statistics of gravitational lenses

NASA Technical Reports Server (NTRS)

Anderson, N.; Alcock, C.

1986-01-01

It is examined whether clustering of galaxies can significantly alter the statistical properties of gravitational lenses? Only models of clustering that resemble the observed distribution of galaxies in the properties of the two-point correlation function are considered. Monte-Carlo simulations of the imaging process are described. It is found that the effect of clustering is too small to be significant, unless the mass of the deflectors is so large that gravitational lenses become common occurrences. A special model is described which was concocted to optimize the effect of clustering on gravitational lensing but still resemble the observed distribution of galaxies; even this simulation did not satisfactorily produce large numbers of wide-angle lenses.

VizieR Online Data Catalog: Galaxy properties in clusters. II. (Muriel+, 2014)

NASA Astrophysics Data System (ADS)

Muriel, H.; Coenda, V.

2014-06-01

In paper I (Coenda & Muriel, 2009A&A...504..347C, Cat. J/A+A/504/347), we selected an X-ray sample of 49 clusters of galaxies from Popesso et al. (2004A&A...423..449P, Cat. J/A+A/423/449, hereafter P04) in the redshift range 0.05

Modeling and Testing Dark Energy and Gravity with Galaxy Cluster Data

NASA Astrophysics Data System (ADS)

Rapetti, David; Cataneo, Matteo; Heneka, Caroline; Mantz, Adam; Allen, Steven W.; Von Der Linden, Anja; Schmidt, Fabian; Lombriser, Lucas; Li, Baojiu; Applegate, Douglas; Kelly, Patrick; Morris, Glenn

2018-06-01

The abundance of galaxy clusters is a powerful probe to constrain the properties of dark energy and gravity at large scales. We employed a self-consistent analysis that includes survey, observable-mass scaling relations and weak gravitational lensing data to obtain constraints on f(R) gravity, which are an order of magnitude tighter than the best previously achieved, as well as on cold dark energy of negligible sound speed. The latter implies clustering of the dark energy fluid at all scales, allowing us to measure the effects of dark energy perturbations at cluster scales. For this study, we recalibrated the halo mass function using the following non-linear characteristic quantities: the spherical collapse threshold, the virial overdensity and an additional mass contribution for cold dark energy. We also presented a new modeling of the f(R) gravity halo mass function that incorporates novel corrections to capture key non-linear effects of the Chameleon screening mechanism, as found in high resolution N-body simulations. All these results permit us to predict, as I will also exemplify, and eventually obtain the next generation of cluster constraints on such models, and provide us with frameworks that can also be applied to other proposed dark energy and modified gravity models using cluster abundance observations.

Defining functioning levels in patients with schizophrenia: A combination of a novel clustering method and brain SPECT analysis.

PubMed

Catherine, Faget-Agius; Aurélie, Vincenti; Eric, Guedj; Pierre, Michel; Raphaëlle, Richieri; Marine, Alessandrini; Pascal, Auquier; Christophe, Lançon; Laurent, Boyer

2017-12-30

This study aims to define functioning levels of patients with schizophrenia by using a method of interpretable clustering based on a specific functioning scale, the Functional Remission Of General Schizophrenia (FROGS) scale, and to test their validity regarding clinical and neuroimaging characterization. In this observational study, patients with schizophrenia have been classified using a hierarchical top-down method called clustering using unsupervised binary trees (CUBT). Socio-demographic, clinical, and neuroimaging SPECT perfusion data were compared between the different clusters to ensure their clinical relevance. A total of 242 patients were analyzed. A four-group functioning level structure has been identified: 54 are classified as "minimal", 81 as "low", 64 as "moderate", and 43 as "high". The clustering shows satisfactory statistical properties, including reproducibility and discriminancy. The 4 clusters consistently differentiate patients. "High" functioning level patients reported significantly the lowest scores on the PANSS and the CDSS, and the highest scores on the GAF, the MARS and S-QoL 18. Functioning levels were significantly associated with cerebral perfusion of two relevant areas: the left inferior parietal cortex and the anterior cingulate. Our study provides relevant functioning levels in schizophrenia, and may enhance the use of functioning scale. Copyright © 2017 Elsevier B.V. All rights reserved.

A New Approach for Simulating Galaxy Cluster Properties

NASA Astrophysics Data System (ADS)

Arieli, Y.; Rephaeli, Y.; Norman, M. L.

2008-08-01

We describe a subgrid model for including galaxies into hydrodynamical cosmological simulations of galaxy cluster evolution. Each galaxy construct—or galcon—is modeled as a physically extended object within which star formation, galactic winds, and ram pressure stripping of gas are modeled analytically. Galcons are initialized at high redshift (z ~ 3) after galaxy dark matter halos have formed but before the cluster has virialized. Each galcon moves self-consistently within the evolving cluster potential and injects mass, metals, and energy into intracluster (IC) gas through a well-resolved spherical interface layer. We have implemented galcons into the Enzo adaptive mesh refinement code and carried out a simulation of cluster formation in a ΛCDM universe. With our approach, we are able to economically follow the impact of a large number of galaxies on IC gas. We compare the results of the galcon simulation with a second, more standard simulation where star formation and feedback are treated using a popular heuristic prescription. One advantage of the galcon approach is explicit control over the star formation history of cluster galaxies. Using a galactic SFR derived from the cosmic star formation density, we find the galcon simulation produces a lower stellar fraction, a larger gas core radius, a more isothermal temperature profile, and a flatter metallicity gradient than the standard simulation, in better agreement with observations.

The spatial clustering of obesity: does the built environment matter?

PubMed

Huang, R; Moudon, A V; Cook, A J; Drewnowski, A

2015-12-01

Obesity rates in the USA show distinct geographical patterns. The present study used spatial cluster detection methods and individual-level data to locate obesity clusters and to analyse them in relation to the neighbourhood built environment. The 2008-2009 Seattle Obesity Study provided data on the self-reported height, weight, and sociodemographic characteristics of 1602 King County adults. Home addresses were geocoded. Clusters of high or low body mass index were identified using Anselin's Local Moran's I and a spatial scan statistic with regression models that searched for unmeasured neighbourhood-level factors from residuals, adjusting for measured individual-level covariates. Spatially continuous values of objectively measured features of the local neighbourhood built environment (SmartMaps) were constructed for seven variables obtained from tax rolls and commercial databases. Both the Local Moran's I and a spatial scan statistic identified similar spatial concentrations of obesity. High and low obesity clusters were attenuated after adjusting for age, gender, race, education and income, and they disappeared once neighbourhood residential property values and residential density were included in the model. Using individual-level data to detect obesity clusters with two cluster detection methods, the present study showed that the spatial concentration of obesity was wholly explained by neighbourhood composition and socioeconomic characteristics. These characteristics may serve to more precisely locate obesity prevention and intervention programmes. © 2014 The British Dietetic Association Ltd.

Measuring the X-ray luminosities of SDSS DR7 clusters from ROSAT All Sky Survey

NASA Astrophysics Data System (ADS)

Wang, Lei; Yang, Xiaohu; Shen, Shiyin; Mo, H. J.; van den Bosch, Frank C.; Luo, Wentao; Wang, Yu; Lau, Erwin T.; Wang, Q. D.; Kang, Xi; Li, Ran

2014-03-01

We use ROSAT All Sky Survey broad-band X-ray images and the optical clusters identified from Sloan Digital Sky Survey Data Release 7 to estimate the X-ray luminosities around ˜65 000 candidate clusters with masses ≳ 1013 h- 1 M⊙ based on an optical to X-ray (OTX) code we develop. We obtain a catalogue with X-ray luminosity for each cluster. This catalogue contains 817 clusters (473 at redshift z ≤ 0.12) with signal-to-noise ratio >3 in X-ray detection. We find about 65 per cent of these X-ray clusters have their most massive member located near the X-ray flux peak; for the rest 35 per cent, the most massive galaxy is separated from the X-ray peak, with the separation following a distribution expected from a Navarro-Frenk-White profile. We investigate a number of correlations between the optical and X-ray properties of these X-ray clusters, and find that the cluster X-ray luminosity is correlated with the stellar mass (luminosity) of the clusters, as well as with the stellar mass (luminosity) of the central galaxy and the mass of the halo, but the scatter in these correlations is large. Comparing the properties of X-ray clusters of similar halo masses but having different X-ray luminosities, we find that massive haloes with masses ≳ 1014 h- 1 M⊙ contain a larger fraction of red satellite galaxies when they are brighter in X-ray. An opposite trend is found in central galaxies in relative low-mass haloes with masses ≲ 1014 h- 1 M⊙ where X-ray brighter clusters have smaller fraction of red central galaxies. Clusters with masses ≳ 1014 h- 1 M⊙ that are strong X-ray emitters contain many more low-mass satellite galaxies than weak X-ray emitters. These results are also confirmed by checking X-ray clusters of similar X-ray luminosities but having different characteristic stellar masses. A cluster catalogue containing the optical properties of member galaxies and the X-ray luminosity is available at http://gax.shao.ac.cn/data/Group.html.

The impact of radiation feedback on the assembly of star clusters in a galactic context

NASA Astrophysics Data System (ADS)

Guillard, Nicolas; Emsellem, Eric; Renaud, Florent

2018-07-01

Massive star clusters are observed in galaxies spanning a broad range of luminosities and types, and are assumed to form in dense gas-rich environments. Using a parsec-resolution hydrodynamical simulation of an isolated gas-rich low-mass galaxy, we discuss here the non-linear effects of stellar feedback on the properties of star clusters with a focus on the progenitors of nuclear clusters. Our simulation shows two categories of star clusters: those for which feedback expels gas leftovers associated with their formation sites, and those, in a denser environment, around which feedback fails to totally clear the gas. We confirm that radiation feedback (photoionization and radiative pressure) plays a more important role than Type II supernovae in destroying dense gas structures, and in altering or quenching the subsequent cluster formation. Radiation feedback also disturbs the cluster mass growth, by increasing the internal energy of the gas component to the point at which radiation pressure overcomes the cluster gravity. We discuss how these effects may depend on the local properties of the interstellar medium, and also on the details of the subgrid recipes, which can affect the available cluster gas reservoirs, the evolution of potential nuclear cluster progenitors, and the overall galaxy morphology.

The effect of the morphology of supported subnanometer Pt clusters on the first and key step of CO 2 photoreduction [Morphology effect of supported subnanometer Pt clusters on first and key step of CO 2 photoreduction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Chi -Ta; Wood, Brandon C.; Bhethanabotla, Venkat R.

2015-09-04

In this study, using density functional theory calculations, we investigate the influence of size-dependent cluster morphology on the synergistic catalytic properties of anatase TiO 2(101) surfaces decorated with subnanometer Pt clusters. Focusing on the formation of the key precursor in the CO 2 photoreduction reaction (bent CO 2 –), we find that flatter (2D-like) Pt clusters that “wet” the TiO 2 surface offer significantly less benefit than 3D-like Pt clusters. We attribute the differences to three factors. First, the 3D clusters provide a greater number of accessible Pt–TiO 2 interfacial sites with geometries that can aid CO 2 bond bendingmore » and charge transfer processes. Second, binding competition among each Pt–CO 2 bonding interaction mitigates maximum orbital overlaps, leading to insufficient CO 2 binding. Third and also most interestingly, the 3D clusters tend to possess higher structural fluxionality than the flatter clusters, which is shown to correlate positively with CO2 binding strength. The preferred morphology adopted by the clusters depends on several factors, including the cluster size and the presence of oxygen vacancies on the TiO 2 surface; this suggests a strategy for optimizing the synergistic effect between Pt clusters and TiO 2 surfaces for CO 2 photocatalysis. Clusters of ~6–8 atoms should provide the largest benefit, since they retain the desired 3D morphology, yet are small enough to exhibit high structural fluxionality. Electronic structure analysis provides additional insight into the electronic motivations for the enhanced binding of CO 2 on TiO 2-supported 3D Pt clusters, as well as suppressed binding on flattened, 2D-like clusters.« less

Assessment and application of clustering techniques to atmospheric particle number size distribution for the purpose of source apportionment

NASA Astrophysics Data System (ADS)

Salimi, F.; Ristovski, Z.; Mazaheri, M.; Laiman, R.; Crilley, L. R.; He, C.; Clifford, S.; Morawska, L.

2014-06-01

Long-term measurements of particle number size distribution (PNSD) produce a very large number of observations and their analysis requires an efficient approach in order to produce results in the least possible time and with maximum accuracy. Clustering techniques are a family of sophisticated methods which have been recently employed to analyse PNSD data, however, very little information is available comparing the performance of different clustering techniques on PNSD data. This study aims to apply several clustering techniques (i.e. K-means, PAM, CLARA and SOM) to PNSD data, in order to identify and apply the optimum technique to PNSD data measured at 25 sites across Brisbane, Australia. A new method, based on the Generalised Additive Model (GAM) with a basis of penalised B-splines, was proposed to parameterise the PNSD data and the temporal weight of each cluster was also estimated using the GAM. In addition, each cluster was associated with its possible source based on the results of this parameterisation, together with the characteristics of each cluster. The performances of four clustering techniques were compared using the Dunn index and silhouette width validation values and the K-means technique was found to have the highest performance, with five clusters being the optimum. Therefore, five clusters were found within the data using the K-means technique. The diurnal occurrence of each cluster was used together with other air quality parameters, temporal trends and the physical properties of each cluster, in order to attribute each cluster to its source and origin. The five clusters were attributed to three major sources and origins, including regional background particles, photochemically induced nucleated particles and vehicle generated particles. Overall, clustering was found to be an effective technique for attributing each particle size spectra to its source and the GAM was suitable to parameterise the PNSD data. These two techniques can help researchers immensely in analysing PNSD data for characterisation and source apportionment purposes.

Assessment and application of clustering techniques to atmospheric particle number size distribution for the purpose of source apportionment

NASA Astrophysics Data System (ADS)

Salimi, F.; Ristovski, Z.; Mazaheri, M.; Laiman, R.; Crilley, L. R.; He, C.; Clifford, S.; Morawska, L.

2014-11-01

Long-term measurements of particle number size distribution (PNSD) produce a very large number of observations and their analysis requires an efficient approach in order to produce results in the least possible time and with maximum accuracy. Clustering techniques are a family of sophisticated methods that have been recently employed to analyse PNSD data; however, very little information is available comparing the performance of different clustering techniques on PNSD data. This study aims to apply several clustering techniques (i.e. K means, PAM, CLARA and SOM) to PNSD data, in order to identify and apply the optimum technique to PNSD data measured at 25 sites across Brisbane, Australia. A new method, based on the Generalised Additive Model (GAM) with a basis of penalised B-splines, was proposed to parameterise the PNSD data and the temporal weight of each cluster was also estimated using the GAM. In addition, each cluster was associated with its possible source based on the results of this parameterisation, together with the characteristics of each cluster. The performances of four clustering techniques were compared using the Dunn index and Silhouette width validation values and the K means technique was found to have the highest performance, with five clusters being the optimum. Therefore, five clusters were found within the data using the K means technique. The diurnal occurrence of each cluster was used together with other air quality parameters, temporal trends and the physical properties of each cluster, in order to attribute each cluster to its source and origin. The five clusters were attributed to three major sources and origins, including regional background particles, photochemically induced nucleated particles and vehicle generated particles. Overall, clustering was found to be an effective technique for attributing each particle size spectrum to its source and the GAM was suitable to parameterise the PNSD data. These two techniques can help researchers immensely in analysing PNSD data for characterisation and source apportionment purposes.

An Adaptive Clustering Approach Based on Minimum Travel Route Planning for Wireless Sensor Networks with a Mobile Sink

PubMed Central

Tang, Jiqiang; Yang, Wu; Zhu, Lingyun; Wang, Dong; Feng, Xin

2017-01-01

In recent years, Wireless Sensor Networks with a Mobile Sink (WSN-MS) have been an active research topic due to the widespread use of mobile devices. However, how to get the balance between data delivery latency and energy consumption becomes a key issue of WSN-MS. In this paper, we study the clustering approach by jointly considering the Route planning for mobile sink and Clustering Problem (RCP) for static sensor nodes. We solve the RCP problem by using the minimum travel route clustering approach, which applies the minimum travel route of the mobile sink to guide the clustering process. We formulate the RCP problem as an Integer Non-Linear Programming (INLP) problem to shorten the travel route of the mobile sink under three constraints: the communication hops constraint, the travel route constraint and the loop avoidance constraint. We then propose an Imprecise Induction Algorithm (IIA) based on the property that the solution with a small hop count is more feasible than that with a large hop count. The IIA algorithm includes three processes: initializing travel route planning with a Traveling Salesman Problem (TSP) algorithm, transforming the cluster head to a cluster member and transforming the cluster member to a cluster head. Extensive experimental results show that the IIA algorithm could automatically adjust cluster heads according to the maximum hops parameter and plan a shorter travel route for the mobile sink. Compared with the Shortest Path Tree-based Data-Gathering Algorithm (SPT-DGA), the IIA algorithm has the characteristics of shorter route length, smaller cluster head count and faster convergence rate. PMID:28445434

Star Formation in Undergraduate ALFALFA Team Galaxy Groups and Clusters

NASA Astrophysics Data System (ADS)

Koopmann, Rebecca A.; Durbala, Adriana; Finn, Rose; Haynes, Martha P.; Coble, Kimberly A.; Craig, David W.; Hoffman, G. Lyle; Miller, Brendan P.; Crone-Odekon, Mary; O'Donoghue, Aileen A.; Troischt, Parker; Undergraduate ALFALFA Team; ALFALFA Team

2017-01-01

The Undergraduate ALFALFA Team (UAT) Groups project is a coordinated study of gas and star formation properties of galaxies in and around 36 nearby (z<0.03) groups and clusters of varied richness, morphological type mix, and X-ray luminosity. By studying a large range of environments and considering the spatial distributions of star formation, we probe mechanisms of gas depletion and morphological transformation. The project uses ALFALFA HI observations, optical observations, and digital databases like SDSS, and incorporates work undertaken by faculty and students at different institutions within the UAT. Here we present results from our wide area Hα and broadband R imaging project carried out with the WIYN 0.9m+MOSAIC/HDI at KPNO, including an analysis of radial star formation rates and extents of galaxies in the NGC 5846, Abell 779, NRGb331, and HCG 69 groups/clusters. This work has been supported by NSF grant AST-1211005 and AST-1637339.

A comparison of the bonding in organoiron clusters

NASA Astrophysics Data System (ADS)

Buhl, Margaret L.; Long, Gary J.

1994-12-01

The Mössbauer effect hyperfine parameters and the results of the Fenske-Hall molecular orbit (mo) calculations have been used to study the electronic properties of trinuclear iron, tetranuclear iron butterfly, Fe-Co, and Fe-Cu carbonyl clusters. The more negative Fe charge and the larger Fe 4s population in an Fe(CO)4 fragment as compared with that in an Fe(CO)3 or an Fe(CO)2 fragment is a result of the CO ligands rather than the near-neighbor metals. The clusters which contain heterometals have more negative isomer shifts. The isomer shift correlated well with the sum of the Fe 4s orbital population and the Zeff these electrons experience. The mo wave functions and the atomic charges generally give a larger calculated Δ E Q than is observed, indicating the need to include Sternheimer factors in the calculation. The valence contribution dominates the EFG.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schuetrumpf, Bastian; Zhang, Chunli; Nazarewicz, Witold

Nuclear density functional theory is the tool of choice in describing properties of complex nuclei and intricate phases of bulk nucleonic matter. It is a microscopic approach based on an energy density functional representing the nuclear interaction. An attractive feature of nuclear DFT is that it can be applied to both finite nuclei and pasta phases appearing in the inner crust of neutron stars. While nuclear pasta clusters in a neutron star can be easily characterized through their density distributions, the level of clustering of nucleons in a nucleus can often be difficult to assess. To this end, we usemore » the concept of nucleon localization. We demonstrate that the localization measure provides us with fingerprints of clusters in light and heavy nuclei, including fissioning systems. Furthermore we investigate the rod-like pasta phase using twist-averaged boundary conditions, which enable calculations in finite volumes accessible by state of the art DFT solvers.« less

The halo Boltzmann equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biagetti, Matteo; Desjacques, Vincent; Kehagias, Alex

2016-04-01

Dark matter halos are the building blocks of the universe as they host galaxies and clusters. The knowledge of the clustering properties of halos is therefore essential for the understanding of the galaxy statistical properties. We derive an effective halo Boltzmann equation which can be used to describe the halo clustering statistics. In particular, we show how the halo Boltzmann equation encodes a statistically biased gravitational force which generates a bias in the peculiar velocities of virialized halos with respect to the underlying dark matter, as recently observed in N-body simulations.

Westerlund 1: monolithic formation of a starburst cluster

NASA Astrophysics Data System (ADS)

Negueruela, Ignacio; Clark, J. Simon; Ritchie, Ben W.; Goodwin, Simon P.

2017-03-01

Westerlund 1 is in all likelihood the most massive young cluster in the Milky Way, with a mass on the order of 105 M ⊙. To determine its bulk properties we have made multi-epoch radial velocity measurements for a substantial fraction of its OB stars and evolved supergiants and obtained multi-object spectroscopy of candidate cluster members in its locale. The results of these two studies show that Westerlund 1 is apparently subvirial and appears completely isolated, with hardly any massive star in its vicinity that could be associated with it in terms of distance modulus or radial velocity. The cluster halo does not extend much further than five parsec away from the centre. All these properties are very unusual among starburst clusters in the Local Universe, which tend to form in the context of large star-forming regions.

Composition, morphology, and growth of clusters in a gas of particles with random interactions

NASA Astrophysics Data System (ADS)

Azizi, Itay; Rabin, Yitzhak

2018-03-01

We use Langevin dynamics simulations to study the growth kinetics and the steady-state properties of condensed clusters in a dilute two-dimensional system of particles that are all different (APD) in the sense that each particle is characterized by a randomly chosen interaction parameter. The growth exponents, the transition temperatures, and the steady-state properties of the clusters and of the surrounding gas phase are obtained and compared with those of one-component systems. We investigate the fractionation phenomenon, i.e., how particles of different identities are distributed between the coexisting mother (gas) and daughter (clusters) phases. We study the local organization of particles inside clusters, according to their identity—neighbourhood identity ordering (NIO)—and compare the results with those of previous studies of NIO in dense APD systems.

Banging Galaxy Clusters: High Fidelity X-ray Temperature and Radio Maps to Probe the Physics of Merging Clusters

NASA Astrophysics Data System (ADS)

Burns, Jack O.; Hallman, Eric J.; Alden, Brian; Datta, Abhirup; Rapetti, David

2017-06-01

We present early results from an X-ray/Radio study of a sample of merging galaxy clusters. Using a novel X-ray pipeline, we have generated high-fidelity temperature maps from existing long-integration Chandra data for a set of clusters including Abell 115, A520, and MACSJ0717.5+3745. Our pipeline, written in python and operating on the NASA ARC high performance supercomputer Pleiades, generates temperature maps with minimal user interaction. This code will be released, with full documentation, on GitHub in beta to the community later this year. We have identified a population of observable shocks in the X-ray data that allow us to characterize the merging activity. In addition, we have compared the X-ray emission and properties to the radio data from observations with the JVLA and GMRT. These merging clusters contain radio relics and/or radio halos in each case. These data products illuminate the merger process, and how the energy of the merger is dissipated into thermal and non-thermal forms. This research was supported by NASA ADAP grant NNX15AE17G.

Photofragment slice imaging studies of pyrrole and the Xe{center_dot}{center_dot}{center_dot}pyrrole cluster

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rubio-Lago, L.; Zaouris, D.; Sakellariou, Y.

The photolysis of pyrrole has been studied in a molecular beam at wavelengths of 250, 240, and 193.3 nm, using two different carrier gases, He and Xe. A broad bimodal distribution of H-atom fragment velocities has been observed at all wavelengths. Near threshold at both 240 and 250 nm, sharp features have been observed in the fast part of the H-atom distribution. Under appropriate molecular beam conditions, the entire H-atom loss signal from the photolysis of pyrrole at both 240 and 250 nm (including the sharp features) disappear when using Xe as opposed to He as the carrier gas. Wemore » attribute this phenomenon to cluster formation between Xe and pyrrole, and this assumption is supported by the observation of resonance enhanced multiphoton ionization spectra for the (Xe{center_dot}{center_dot}{center_dot}pyrrole) cluster followed by photofragmentation of the nascent cation cluster. Ab initio calculations are presented for the ground states of the neutral and cationic (Xe{center_dot}{center_dot}{center_dot}pyrrole) clusters as a means of understanding their structural and energetic properties.« less

A critical assessment of models for the origin of multiple populations in globular clusters

NASA Astrophysics Data System (ADS)

Bastian, Nate

2017-03-01

A number of scenarios have been put forward to explain the origin of the chemical anomalies (and resulting complex colour-magnitude diagrams) observed in globular clusters (GCs), namely the AGB, Fast Rotating Massive Star, Very Massive Star, and Early Disc Accretion scenarios. We compare the predictions of these scenarios with a range of observations (including young massive clusters (YMCs), chemical patterns, and GC population properties) and find that all models are inconsistent with observations. In particular, YMCs do not show evidence for multiple epochs of star-formation and appear to be gas free by an age of ~ 3 Myr. Also, the chemical patterns displayed in GCs vary from one to the next in such a way that cannot be reproduced by standard nucleosynthetic yields. Finally, we show that the ``mass budget problem'' for the scenarios cannot be solved by invoking heavy cluster mass loss (i.e. that clusters were 10-100 times more massive at birth) as this solution makes basic predictions about the GC population that are inconsistent with observations. We conclude that none of the proposed scenarios can explain the multiple population phenomenon, hence alternative theories are needed.

Calculation of composition distribution of ultrafine ion-H2O-H2SO4 clusters using a modified binary ion nucleation theory

NASA Technical Reports Server (NTRS)

Singh, J. J.; Smith, A. S.; Chan, L. Y.; Yue, G. K.

1982-01-01

Thomson's ion nucleation theory was modified to include the effects of curvature dependence of the microscopic surface tension of field dependent, nonlinear, dielectric properties of the liquid; and of sulfuric acid hydrate formation in binary mixtures of water and sulfuric acid vapors. The modified theory leads to a broadening of the ion cluster spectrum, and shifts it towards larger numbers of H2O and H2SO4 molecules. Whether there is more shifting towards larger numbers of H2O or H2SO4 molecules depends on the relative humidity and relative acidity of the mixture. Usually, a broadening of the spectrum is accompanied by a lowering of the mean cluster intensity. For fixed values of relative humidity and relative acidity, a similar broadening pattern is observed when the temperature is lowered. These features of the modified theory illustrate that a trace of sulfuric acid can facilitate the formation of ultrafine, stable, prenucleation ion clusters as well as the growth of the prenucleation ion clusters towards the critical saddle point conditions, even with low values of relative humidity and relative acidity.

Structural and electronic properties of U{sub n}O{sub m} (n=1-3,m=1-3n) clusters: A theoretical study using screened hybrid density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Yu; Liu, Haitao; Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn

The structural and electronic properties of small uranium oxide clusters U{sub n}O{sub m} (n=1-3, m=1-3n) are systematically studied within the screened hybrid density functional theory. It is found that the formation of U–O–U bondings and isolated U–O bonds are energetically more stable than U–U bondings. As a result, no uranium cores are observed. Through fragmentation studies, we find that the U{sub n}O{sub m} clusters with the m/n ratio between 2 and 2.5 are very stable, hinting that UO{sub 2+x} hyperoxides are energetically stable. Electronically, we find that the O-2p states always distribute in the deep energy range, and the U-5fmore » states always distribute at the two sides of the Fermi level. The U-6d states mainly hybridize with the U-5f states in U-rich clusters, while hybridizing with O-2p states in O-rich clusters. Our work is the first one on the screened hybrid density functional theory level studying the atomic and electronic properties of the actinide oxide clusters.« less

Coupling of Acoustic Cavitation with Dem-Based Particle Solvers for Modeling De-agglomeration of Particle Clusters in Liquid Metals

NASA Astrophysics Data System (ADS)

Manoylov, Anton; Lebon, Bruno; Djambazov, Georgi; Pericleous, Koulis

2017-11-01

The aerospace and automotive industries are seeking advanced materials with low weight yet high strength and durability. Aluminum and magnesium-based metal matrix composites with ceramic micro- and nano-reinforcements promise the desirable properties. However, larger surface-area-to-volume ratio in micro- and especially nanoparticles gives rise to van der Waals and adhesion forces that cause the particles to agglomerate in clusters. Such clusters lead to adverse effects on final properties, no longer acting as dislocation anchors but instead becoming defects. Also, agglomeration causes the particle distribution to become uneven, leading to inconsistent properties. To break up clusters, ultrasonic processing may be used via an immersed sonotrode, or alternatively via electromagnetic vibration. This paper combines a fundamental study of acoustic cavitation in liquid aluminum with a study of the interaction forces causing particles to agglomerate, as well as mechanisms of cluster breakup. A non-linear acoustic cavitation model utilizing pressure waves produced by an immersed horn is presented, and then applied to cavitation in liquid aluminum. Physical quantities related to fluid flow and quantities specific to the cavitation solver are passed to a discrete element method particles model. The coupled system is then used for a detailed study of clusters' breakup by cavitation.

Influence of Ganglioside GM1 Concentration on Lipid Clustering and Membrane Properties and Curvature.

PubMed

Patel, Dhilon S; Park, Soohyung; Wu, Emilia L; Yeom, Min Sun; Widmalm, Göran; Klauda, Jeffery B; Im, Wonpil

2016-11-01

Gangliosides are a class of glycosphingolipids (GSLs) with amphiphilic character that are found at the outer leaflet of the cell membranes, where their ability to organize into special domains makes them vital cell membrane components. However, a molecular understanding of GSL-rich membranes in terms of their clustered organization, stability, and dynamics is still elusive. To gain molecular insight into the organization and dynamics of GSL-rich membranes, we performed all-atom molecular-dynamics simulations of bicomponent ganglioside GM1 in 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) phospholipid bilayers with varying concentrations of GM1 (10%, 20%, and 30%). Overall, the simulations show very good agreement with available experimental data, including x-ray electron density profiles along the membrane normal, NMR carbohydrate proton-proton distances, and x-ray crystal structures. This validates the quality of our model systems for investigating GM1 clustering through an ordered-lipid-cluster analysis. The increase in GM1 concentration induces tighter lipid packing, driven mainly by inter-GM1 carbohydrate-carbohydrate interactions, leading to a greater preference for the positive curvature of GM1-containing membranes and larger cluster sizes of ordered-lipid clusters (with a composite of GM1 and POPC). These clusters tend to segregate and form a large percolated cluster at a 30% GM1 concentration at 293 K. At a higher temperature of 330 K, however, the segregation is not maintained. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

The X-ray structure of a galaxy cluster at z = 0.54 - Implications for cluster evolution and cosmology

NASA Technical Reports Server (NTRS)

White, S. D. M.; Silk, J.; Henry, J. P.

1981-01-01

High-resolution X-ray observations of the rich cluster 0016+16 at a redshift of 0.541 are presented. The emitting gas in this cluster is hot and extremely luminous, and its structure resembles that seen in the brightest nearby cluster sources. In most of its properties, 0016+16 resembles a richer version of the Coma cluster, and it offers little support to the hypothesis that clusters at z greater than 0.5 differ fundamentally from nearer objects.

Intracluster medium cooling, AGN feedback, and brightest cluster galaxy properties of galaxy groups. Five properties where groups differ from clusters

NASA Astrophysics Data System (ADS)

Bharadwaj, V.; Reiprich, T. H.; Schellenberger, G.; Eckmiller, H. J.; Mittal, R.; Israel, H.

2014-12-01

Aims: We aim to investigate cool-core and non-cool-core properties of galaxy groups through X-ray data and compare them to the AGN radio output to understand the network of intracluster medium (ICM) cooling and feedback by supermassive black holes. We also aim to investigate the brightest cluster galaxies (BCGs) to see how they are affected by cooling and heating processes, and compare the properties of groups to those of clusters. Methods: Using Chandra data for a sample of 26 galaxy groups, we constrained the central cooling times (CCTs) of the ICM and classified the groups as strong cool-core (SCC), weak cool-core (WCC), and non-cool-core (NCC) based on their CCTs. The total radio luminosity of the BCG was obtained using radio catalogue data and/or literature, which in turn was compared to the cooling time of the ICM to understand the link between gas cooling and radio output. We determined K-band luminosities of the BCG with 2MASS data, and used a scaling relation to constrain the masses of the supermassive black holes, which were then compared to the radio output. We also tested for correlations between the BCG luminosity and the overall X-ray luminosity and mass of the group. The results obtained for the group sample were also compared to previous results for clusters. Results: The observed cool-core/non-cool-core fractions for groups are comparable to those of clusters. However, notable differences are seen: 1) for clusters, all SCCs have a central temperature drop, but for groups this is not the case as some have centrally rising temperature profiles despite very short cooling times; 2) while for the cluster sample, all SCC clusters have a central radio source as opposed to only 45% of the NCCs, for the group sample, all NCC groups have a central radio source as opposed to 77% of the SCC groups; 3) for clusters, there are indications of an anticorrelation trend between radio luminosity and CCT. However, for groups this trend is absent; 4) the indication of a trend of radio luminosity with black hole mass observed in SCC clusters is absent for groups; and 5) similarly, the strong correlation observed between the BCG luminosity and the cluster X-ray luminosity/cluster mass weakens significantly for groups. Conclusions: We conclude that there are important differences between clusters and groups within the ICM cooling/AGN feedback paradigm and speculate that more gas is fueling star formation in groups than in clusters where much of the gas is thought to feed the central AGN. Table 6 and Appendices A-C are available in electronic form at http://www.aanda.org

The SAMI Galaxy Survey: the cluster redshift survey, target selection and cluster properties

NASA Astrophysics Data System (ADS)

Owers, M. S.; Allen, J. T.; Baldry, I.; Bryant, J. J.; Cecil, G. N.; Cortese, L.; Croom, S. M.; Driver, S. P.; Fogarty, L. M. R.; Green, A. W.; Helmich, E.; de Jong, J. T. A.; Kuijken, K.; Mahajan, S.; McFarland, J.; Pracy, M. B.; Robotham, A. G. S.; Sikkema, G.; Sweet, S.; Taylor, E. N.; Verdoes Kleijn, G.; Bauer, A. E.; Bland-Hawthorn, J.; Brough, S.; Colless, M.; Couch, W. J.; Davies, R. L.; Drinkwater, M. J.; Goodwin, M.; Hopkins, A. M.; Konstantopoulos, I. S.; Foster, C.; Lawrence, J. S.; Lorente, N. P. F.; Medling, A. M.; Metcalfe, N.; Richards, S. N.; van de Sande, J.; Scott, N.; Shanks, T.; Sharp, R.; Thomas, A. D.; Tonini, C.

2017-06-01

We describe the selection of galaxies targeted in eight low-redshift clusters (APMCC0917, A168, A4038, EDCC442, A3880, A2399, A119 and A85; 0.029 < z < 0.058) as part of the Sydney-AAO Multi-Object Integral field spectrograph Galaxy Survey (SAMI-GS). We have conducted a redshift survey of these clusters using the AAOmega multi-object spectrograph on the 3.9-m Anglo-Australian Telescope. The redshift survey is used to determine cluster membership and to characterize the dynamical properties of the clusters. In combination with existing data, the survey resulted in 21 257 reliable redshift measurements and 2899 confirmed cluster member galaxies. Our redshift catalogue has a high spectroscopic completeness (˜94 per cent) for rpetro ≤ 19.4 and cluster-centric distances R < 2R200. We use the confirmed cluster member positions and redshifts to determine cluster velocity dispersion, R200, virial and caustic masses, as well as cluster structure. The clusters have virial masses 14.25 ≤ log(M200/M⊙) ≤ 15.19. The cluster sample exhibits a range of dynamical states, from relatively relaxed-appearing systems, to clusters with strong indications of merger-related substructure. Aperture- and point spread function matched photometry are derived from Sloan Digital Sky Survey and VLT Survey Telescope/ATLAS imaging and used to estimate stellar masses. These estimates, in combination with the redshifts, are used to define the input target catalogue for the cluster portion of the SAMI-GS. The primary SAMI-GS cluster targets have R

The Gaia-ESO Survey: Structural and dynamical properties of the young cluster Chamaeleon I

NASA Astrophysics Data System (ADS)

Sacco, G. G.; Spina, L.; Randich, S.; Palla, F.; Parker, R. J.; Jeffries, R. D.; Jackson, R.; Meyer, M. R.; Mapelli, M.; Lanzafame, A. C.; Bonito, R.; Damiani, F.; Franciosini, E.; Frasca, A.; Klutsch, A.; Prisinzano, L.; Tognelli, E.; Degl'Innocenti, S.; Prada Moroni, P. G.; Alfaro, E. J.; Micela, G.; Prusti, T.; Barrado, D.; Biazzo, K.; Bouy, H.; Bravi, L.; Lopez-Santiago, J.; Wright, N. J.; Bayo, A.; Gilmore, G.; Bragaglia, A.; Flaccomio, E.; Koposov, S. E.; Pancino, E.; Casey, A. R.; Costado, M. T.; Donati, P.; Hourihane, A.; Jofré, P.; Lardo, C.; Lewis, J.; Magrini, L.; Monaco, L.; Morbidelli, L.; Sousa, S. G.; Worley, C. C.; Zaggia, S.

2017-05-01

Investigating the physical mechanisms driving the dynamical evolution of young star clusters is fundamental to our understanding of the star formation process and the properties of the Galactic field stars. The young ( 2 Myr) and partially embedded cluster Chamaeleon I is one of the closest laboratories for the study of the early stages of star cluster dynamics in a low-density environment. The aim of this work is to study the structural and kinematical properties of this cluster combining parameters from the high-resolution spectroscopic observations of the Gaia-ESO Survey with data from the literature. Our main result is the evidence of a large discrepancy between the velocity dispersion (σstars = 1.14 ± 0.35 km s-1) of the stellar population and the dispersion of the pre-stellar cores ( 0.3 km s-1) derived from submillimeter observations. The origin of this discrepancy, which has been observed in other young star clusters, is not clear. It has been suggested that it may be due to either the effect of the magnetic field on the protostars and the filaments or to the dynamical evolution of stars driven by two-body interactions. Furthermore, the analysis of the kinematic properties of the stellar population puts in evidence a significant velocity shift ( 1 km s-1) between the two subclusters located around the north and south main clouds of the cluster. This result further supports a scenario where clusters form from the evolution of multiple substructures rather than from a monolithic collapse. Using three independent spectroscopic indicators (the gravity indicator γ, the equivalent width of the Li line at 6708 Å, and the Hα 10% width), we performed a new membership selection. We found six new cluster members all located in the outer region of the cluster, proving that Chamaeleon I is probably more extended than previously thought. Starting from the positions and masses of the cluster members, we derived the level of substructure Q, the surface density Σ, and the level of mass segregation ΛMSR of the cluster. The comparison between these structural properties and the results of N-body simulations suggests that the cluster formed in a low-density environment, in virial equilibrium or a supervirial state, and highly substructured. This work is one of the last ones carried out with the help and support of our friend and colleague Francesco Palla, who passed away on 26 January 2016.Full Tables 1 and 2 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/601/A97Based on observations made with the ESO/VLT, at Paranal Observatory, under program 188.B-3002 (The Gaia-ESO Public Spectroscopic Survey).

Reactions and properties of clusters

NASA Astrophysics Data System (ADS)

Castleman, A. W., Jr.

1992-09-01

The elucidation from a molecular point of view of the differences and similarities in the properties and reactivity of matter in the gaseous compared to the condensed state is a subject of considerable current interest. One of the promising approaches to this problem is to utilize mass spectrometry in conjunction with laser spectroscopy and fast-flow reaction devices to investigate the changing properties, structure and reactivity of clusters as a function of the degree of solvation under well-controlled conditions. In this regard, an investigation of molecular cluster ions has provided considerable new insight into the basic mechanisms of ion reactions within a cluster, and this paper reviews some of the recent advances in cluster production, the origin of magic numbers and relationship to cluster ion stabilities, and solvation effects on reactions. There have been some notable advances in the production of large cluster ions under thermal reaction conditions, enabling a systematic study of the influence of solvation on reactions to be carried out. These and other new studies of magic numbers have traced their origin to the thermochemical stability of cluster ions. There are several classes of reaction where solvation has a notable influence on reactivity. A particularly interesting example comes from recent studies of the reactions of the hydroxyl anion with CO2 and SO2, studied as a function of the degree of hydration of OH-. Both reactions are highly exothermic, yet the differences in reactivity are dramatic. In the case of SO2, the reaction occurs at near the collision rate. By contrast, CO2 reactivity plummets dramatically for clusters having more than four water molecules. The slow rate is in accord with observations in the liquid phase.

Galaxy properties in clusters. II. Backsplash galaxies

NASA Astrophysics Data System (ADS)

Muriel, H.; Coenda, V.

2014-04-01

Aims: We explore the properties of galaxies on the outskirts of clusters and their dependence on recent dynamical history in order to understand the real impact that the cluster core has on the evolution of galaxies. Methods: We analyse the properties of more than 1000 galaxies brighter than M0.1r = - 19.6 on the outskirts of 90 clusters (1 < r/rvir < 2) in the redshift range 0.05 < z < 0.10. Using the line of sight velocity of galaxies relative to the cluster's mean, we selected low and high velocity subsamples. Theoretical predictions indicate that a significant fraction of the first subsample should be backsplash galaxies, that is, objects that have already orbited near the cluster centre. A significant proportion of the sample of high relative velocity (HV) galaxies seems to be composed of infalling objects. Results: Our results suggest that, at fixed stellar mass, late-type galaxies in the low-velocity (LV) sample are systematically older, redder, and have formed fewer stars during the last 3 Gyrs than galaxies in the HV sample. This result is consistent with models that assume that the central regions of clusters are effective in quenching the star formation by means of processes such as ram pressure stripping or strangulation. At fixed stellar mass, LV galaxies show some evidence of having higher surface brightness and smaller size than HV galaxies. These results are consistent with the scenario where galaxies that have orbited the central regions of clusters are more likely to suffer tidal effects, producing loss of mass as well as a re-distribution of matter towards more compact configurations. Finally, we found a higher fraction of ET galaxies in the LV sample, supporting the idea that the central region of clusters of galaxies may contribute to the transformation of morphological types towards earlier types.

Stretchable nanocomposite electrodes with tunable mechanical properties by supersonic cluster beam implantation in elastomers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Borghi, F.; Podestà, A.; Milani, P., E-mail: pmilani@mi.infn.it

We demonstrate the fabrication of gold-polydimethylsiloxane nanocomposite electrodes, by supersonic cluster beam implantation, with tunable Young's modulus depending solely on the amount of metal clusters implanted in the elastomeric matrix. We show both experimentally and by atomistic simulations that the mechanical properties of the nanocomposite can be maintained close to that of the bare elastomer for significant metal volume concentrations. Moreover, the elastic properties of the nanocomposite, as experimentally characterized by nanoindentation and modeled with molecular dynamics simulations, are also well described by the Guth-Gold classical model for nanoparticle-filled rubbers, which depends on the presence, concentration, and aspect ratio ofmore » metal nanoparticles, and not on the physical and chemical modification of the polymeric matrix due to the embedding process. The elastic properties of the nanocomposite can therefore be determined and engineered a priori, by controlling only the nanoparticle concentration.« less

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

NASA Astrophysics Data System (ADS)

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 clusters is responsible for formation of negatively charged gold subunits which are expected to be reactive, a situation similar to that of gold clusters supported on metal oxides.

Imaging Mass Spectrometry on the Nanoscale with Cluster Ion Beams

DOE PAGES

Winograd, Nicholas

2014-12-02

Imaging with cluster secondary ion mass spectrometry (SIMS) is reaching a mature level of development. When, using a variety of molecular ion projectiles to stimulate desorption, 3-dimensional imaging with the selectivity of mass spectrometry can now be achieved with submicrometer spatial resolution and <10 nm depth resolution. In this Perspective, stock is taken regarding what it will require to routinely achieve these remarkable properties. Some issues include the chemical nature of the projectile, topography formation, differential erosion rates, and perhaps most importantly, ionization efficiency. Shortcomings of existing instrumentation are also noted. One key part of this discussion involves speculation onmore » how best to resolve these issues.« less

Imaging Mass Spectrometry on the Nanoscale with Cluster Ion Beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Winograd, Nicholas

Imaging with cluster secondary ion mass spectrometry (SIMS) is reaching a mature level of development. When, using a variety of molecular ion projectiles to stimulate desorption, 3-dimensional imaging with the selectivity of mass spectrometry can now be achieved with submicrometer spatial resolution and <10 nm depth resolution. In this Perspective, stock is taken regarding what it will require to routinely achieve these remarkable properties. Some issues include the chemical nature of the projectile, topography formation, differential erosion rates, and perhaps most importantly, ionization efficiency. Shortcomings of existing instrumentation are also noted. One key part of this discussion involves speculation onmore » how best to resolve these issues.« less

Convergence tests on tax burden and economic growth among China, Taiwan and the OECD countries

NASA Astrophysics Data System (ADS)

Wang, David Han-Min

2007-07-01

The unfolding globalization has profound impact on a wide range of nations’ policies including tax and economy policies. This study adopts the time series and cluster analyses to examine the convergence property of tax burden and per capita gross domestic product among Taiwan, China and the OECD countries. The empirical results show that there is no significant relationship between the integration process and fiscal convergence among countries. However, the cluster analyses identify that the group of China, Taiwan, and Korea was stably moving toward one model during the 1970s, 1980s and 1990s. And, the convergence of tax burden is found in the group, but no pairwise convergence exists.

Classification of Neurons in the Primate Reticular Formation and Changes After Recovery From Pyramidal Tract Lesion.

PubMed

Zaaimi, Boubker; Soteropoulos, Demetris S; Fisher, Karen M; Riddle, C Nicholas; Baker, Stuart N

2018-05-23

The reticular formation is important in primate motor control, both in health and during recovery after brain damage. Little is known about the different neurons present in the reticular nuclei. Here we recorded extracellular spikes from the reticular formation in five healthy female awake behaving monkeys (193 cells), and in two female monkeys one year after recovery from a unilateral pyramidal tract lesion (125 cells). Analysis of spike shape, and four measures derived from the inter-spike interval distribution identified four clusters of neurons in control animals. Cluster 1 cells had slow firing rate; Cluster 2 had narrow spikes, and irregular firing which often included high frequency bursts. Cluster 3 were highly rhythmic and fast firing. Cluster 4 showed negative spikes. A separate population of 42 cells were antidromically identified as reticulospinal neurons in five anesthetized female monkeys. The distribution of spike width in these cells closely overlaid the distribution for cluster 2, leading us tentatively to suggest that cluster 2 included neurons with reticulospinal projections. In animals after corticospinal lesion, cells could be identified in all four clusters. The firing rate of cells in clusters 1 and 2 was increased in lesioned relative to control animals (by 52% and 60%, respectively); cells in cluster 2 were also more regular and more bursting in the lesioned animals. We suggest that changes in both membrane properties and local circuits within the reticular formation occur following lesion, potentially increasing reticulospinal output to help compensate for lost corticospinal descending drive. SIGNIFICANCE STATEMENT This work is the first to sub-classify neurons in the reticular formation, providing insights into the local circuitry of this important but little-understood structure. The approach developed can be applied to any extracellular recording from this region, allowing future studies to place their data within our current framework of four neural types. Changes in reticular neurons may be important to subserve functional recovery after damage in human patients, such as after stroke or spinal cord injury. Copyright © 2018 Zaaimi et al.

Pt/Au nanoalloy supported on alumina and chlorided alumina: DFT and experimental analysis

NASA Astrophysics Data System (ADS)

Sharifi, N.; Falamaki, C.; Ghorbanzadeh Ahangari, M.

2018-04-01

Density functional theory (DFT) was used to explore the adsorption of Pt/Au nanoalloy onto a pure and chlorided γ-Al2O3(110) surface, which has been applied in numerous catalytic reactions. First, we considered the adsorption properties of Pt clusters (n ≤ 5) onto the Al2O3(110) surface to determine the most stable Pt cluster on alumina surface in reforming processes. After full structural relaxations of Pt clusters at various configurations on alumina, our computed results expressed that the minimum binding energy (‑5.67 eV) is accrued for Pt4 cluster and the distance between the nearest Pt atom in the cluster to the alumina surface is equal to 1.13 Å. Then, we investigated the binding energies, geometries, and electronic properties of adsorbed Aun clusters (n ≤ 6) on the γ-Al2O3(110) surface. Our studied showed that Au5 was the most thermodynamically stable structure on γ-Al2O3. Finally, we inspected these properties for adsorbed Au clusters onto the Pt4-decorated alumina (Aun/Pt4-alumina) system. The binding energy of the Au4/Pt4-alumina system was ‑5.01 eV, and the distance between Au4 cluster and Pt4-alumina was 1.33 Å. The Au4/Pt4alumina system was found to be the most stable nanometer-sized catalyst design. At last, our first-principles calculations predicted that the best position of embedment Cl on the Au4/Pt4-alumina.

Comparative Study of Earthquake Clustering in Relation to Hydraulic Activities at Geothermal Fields in California

NASA Astrophysics Data System (ADS)

Martínez-Garzón, P.; Zaliapin, I. V.; Ben-Zion, Y.; Kwiatek, G.; Bohnhoff, M.

2017-12-01

We investigate earthquake clustering properties from three geothermal reservoirs to clarify how earthquake patterns respond to hydraulic activities. We process ≈ 9 years from four datasets corresponding to the Geysers (both the entire field and a local subset), Coso and Salton Sea geothermal fields, California. For each, the completeness magnitude, b-value and fractal dimension are calculated and used to identify seismicity clusters using the nearest-neighbor approach of Zaliapin and Ben-Zion [2013a, 2013b]. Estimations of temporal evolution of different clustering properties in relation to hydraulic parameters point to different responses of earthquake dynamics to hydraulic operations in each case study. The clustering at the Geysers at local scale and Salton Sea are most and least affected by hydraulic activities, respectively. The response of the earthquake clustering from different datasets to the hydraulic activities may reflect the regional seismo-tectonic complexity as well as the dimension of the geothermal activities performed (e.g. number of active wells and superposition of injection + production activities).Two clustering properties significantly respond to hydraulic changes across all datasets: the background rates and the proportion of clusters consisting of a single event. Background rates are larger at the Geysers and Coso during high injection-production periods, while the opposite holds for the Salton Sea. This possibly reflects the different physical mechanisms controlling seismicity at each geothermal field. Additionally, a lower proportion of singles is found during time periods with higher injection-production rates. This may reflect decreasing effective stress in areas subjected to higher pore pressure and larger earthquake triggering by stress transfer.

Magnetic properties of Co-doped Nb clusters

NASA Astrophysics Data System (ADS)

Diaz-Bachs, A.; Peters, L.; Logemann, R.; Chernyy, V.; Bakker, J. M.; Katsnelson, M. I.; Kirilyuk, A.

2018-04-01

Magnetic deflection experiments on isolated Co-doped Nb clusters demonstrate a strong size dependence of magnetic properties, with large magnetic moments in certain cluster sizes and fully nonmagnetic behavior of others. There are in principle two explanations for this behavior. Either the local moment at the Co site is absent or it is screened by the delocalized electrons of the cluster, i.e., the Kondo effect. In order to reveal the physical origin, first, we established the ground state geometry of the clusters by experimentally obtaining their vibrational spectra and comparing them with a density functional theory study. Then, we performed an analysis based on the Anderson impurity model. It appears that the nonmagnetic clusters are due to the absence of the local Co moment and not due to the Kondo effect. In addition, the magnetic behavior of the clusters can be understood from an inspection of their electronic structure. Here magnetism is favored when the effective hybridization around the chemical potential is small, while the absence of magnetism is signaled by a large effective hybridization around the chemical potential.

A two-step initial mass function:. Consequences of clustered star formation for binary properties

NASA Astrophysics Data System (ADS)

Durisen, R. H.; Sterzik, M. F.; Pickett, B. K.

2001-06-01

If stars originate in transient bound clusters of moderate size, these clusters will decay due to dynamic interactions in which a hard binary forms and ejects most or all the other stars. When the cluster members are chosen at random from a reasonable initial mass function (IMF), the resulting binary characteristics do not match current observations. We find a significant improvement in the trends of binary properties from this scenario when an additional constraint is taken into account, namely that there is a distribution of total cluster masses set by the masses of the cloud cores from which the clusters form. Two distinct steps then determine final stellar masses - the choice of a cluster mass and the formation of the individual stars. We refer to this as a ``two-step'' IMF. Simple statistical arguments are used in this paper to show that a two-step IMF, combined with typical results from dynamic few-body system decay, tends to give better agreement between computed binary characteristics and observations than a one-step mass selection process.

On hierarchical solutions to the BBGKY hierarchy

NASA Technical Reports Server (NTRS)

Hamilton, A. J. S.

1988-01-01

It is thought that the gravitational clustering of galaxies in the universe may approach a scale-invariant, hierarchical form in the small separation, large-clustering regime. Past attempts to solve the Born-Bogoliubov-Green-Kirkwood-Yvon (BBGKY) hierarchy in this regime have assumed a certain separable hierarchical form for the higher order correlation functions of galaxies in phase space. It is shown here that such separable solutions to the BBGKY equations must satisfy the condition that the clustered component of the solution has cluster-cluster correlations equal to galaxy-galaxy correlations to all orders. The solutions also admit the presence of an arbitrary unclustered component, which plays no dyamical role in the large-clustering regime. These results are a particular property of the specific separable model assumed for the correlation functions in phase space, not an intrinsic property of spatially hierarchical solutions to the BBGKY hierarchy. The observed distribution of galaxies does not satisfy the required conditions. The disagreement between theory and observation may be traced, at least in part, to initial conditions which, if Gaussian, already have cluster correlations greater than galaxy correlations.

Design of hydrophobic polyoxometalate hybrid assemblies beyond surfactant encapsulation.

PubMed

Song, Yu-Fei; McMillan, Nicola; Long, De-Liang; Thiel, Johannes; Ding, Yulong; Chen, Haisheng; Gadegaard, Nikolaj; Cronin, Leroy

2008-01-01

Grafting of C-6, C-16 and C-18 alkyl chains onto the hydrophilic Mn-Anderson clusters (compounds 2-4) has been achieved. Exchange of the tetrabutyl ammonium (TBA) with dimethyldioctadecyl ammonium (DMDOA) results in the formation of new polyoxometalate (POM) assemblies (compounds 5-6), in which the POM cores are covalently functionalized by hydrophilic alkyl-chains and enclosed by surfactant of DMDOABr. As a result, we have been able to design and synthesize POM-containing hydrophobic materials beyond surfactant encapsulation. In solid state, scanning electron and transmission electron microscopy (SEM and TEM) studies of the TBA salts of compounds 3 and 4 show highly ordered, uniform, reproducible assemblies with unique segmented rodlike morphology. SEM and TEM studies of the DMDOA salts of compounds 5 and 6 show that they form spherical and sea urchin 3D objects in different solvent systems. In solution, the physical properties of compound 5 and 6 (combination of surfactant-encapsulated cluster (SEC) and surface-grafted cluster (SGC)) show a liquid-to-gel phase transition in pure chloroform below 0 degrees C, which are much lower than other reported SECs. By utilizing light scattering measurements, the nanoparticle size for compounds 5 and 6 were measured at 5 degrees C and 30 degrees C, respectively. Other physical properties including differential scanning calorimetry have been reported.

Simulating the impact of dust cooling on the statistical properties of the intra-cluster medium

NASA Astrophysics Data System (ADS)

Pointecouteau, Etienne; da Silva, Antonio; Catalano, Andrea; Montier, Ludovic; Lanoux, Joseph; Roncarelli, Mauro; Giard, Martin

2009-08-01

From the first stages of star and galaxy formation, non-gravitational processes such as ram pressure stripping, SNs, galactic winds, AGNs, galaxy-galaxy mergers, etc. lead to the enrichment of the IGM in stars, metals as well as dust, via the ejection of galactic material into the IGM. We know now that these processes shape, side by side with gravitation, the formation and the evolution of structures. We present here hydrodynamic simulations of structure formation implementing the effect of the cooling by dust on large scale structure formation. We focus on the scale of galaxy clusters and study the statistical properties of clusters. Here, we present our results on the TX-M and the LX-M scaling relations which exhibit changes on both the slope and normalization when adding cooling by dust to the standard radiative cooling model. For example, the normalization of the TX-M relation changes only by a maximum of 2% at M=1014M⊙ whereas the normalization of the LX-TX changes by as much as 10% at TX=1keV for models that including dust cooling. Our study shows that the dust is an added non-gravitational process that contributes shaping the thermodynamical state of the hot ICM gas.

Connecting massive galaxies to dark matter haloes in BOSS - I. Is galaxy colour a stochastic process in high-mass haloes?

NASA Astrophysics Data System (ADS)

Saito, Shun; Leauthaud, Alexie; Hearin, Andrew P.; Bundy, Kevin; Zentner, Andrew R.; Behroozi, Peter S.; Reid, Beth A.; Sinha, Manodeep; Coupon, Jean; Tinker, Jeremy L.; White, Martin; Schneider, Donald P.

2016-08-01

We use subhalo abundance matching (SHAM) to model the stellar mass function (SMF) and clustering of the Baryon Oscillation Spectroscopic Survey (BOSS) `CMASS' sample at z ˜ 0.5. We introduce a novel method which accounts for the stellar mass incompleteness of CMASS as a function of redshift, and produce CMASS mock catalogues which include selection effects, reproduce the overall SMF, the projected two-point correlation function wp, the CMASS dn/dz, and are made publicly available. We study the effects of assembly bias above collapse mass in the context of `age matching' and show that these effects are markedly different compared to the ones explored by Hearin et al. at lower stellar masses. We construct two models, one in which galaxy colour is stochastic (`AbM' model) as well as a model which contains assembly bias effects (`AgM' model). By confronting the redshift dependent clustering of CMASS with the predictions from our model, we argue that that galaxy colours are not a stochastic process in high-mass haloes. Our results suggest that the colours of galaxies in high-mass haloes are determined by other halo properties besides halo peak velocity and that assembly bias effects play an important role in determining the clustering properties of this sample.

Metallic-covalent bonding conversion and thermoelectric properties of Al-based icosahedral quasicrystals and approximants.

PubMed

Takagiwa, Yoshiki; Kimura, Kaoru

2014-08-01

In this article, we review the characteristic features of icosahedral cluster solids, metallic-covalent bonding conversion (MCBC), and the thermoelectric properties of Al-based icosahedral quasicrystals and approximants. MCBC is clearly distinguishable from and closely related to the well-known metal-insulator transition. This unique bonding conversion has been experimentally verified in 1/1-AlReSi and 1/0-Al 12 Re approximants by the maximum entropy method and Rietveld refinement for powder x-ray diffraction data, and is caused by a central atom inside the icosahedral clusters. This helps to understand pseudogap formation in the vicinity of the Fermi energy and establish a guiding principle for tuning the thermoelectric properties. From the electron density distribution analysis, rigid heavy clusters weakly bonded with glue atoms are observed in the 1/1-AlReSi approximant crystal, whose physical properties are close to icosahedral Al-Pd-TM (TM: Re, Mn) quasicrystals. They are considered to be an intermediate state among the three typical solids: metals, covalently bonded networks (semiconductor), and molecular solids. Using the above picture and detailed effective mass analysis, we propose a guiding principle of weakly bonded rigid heavy clusters to increase the thermoelectric figure of merit ( ZT ) by optimizing the bond strengths of intra- and inter-icosahedral clusters. Through element substitutions that mainly weaken the inter-cluster bonds, a dramatic increase of ZT from less than 0.01 to 0.26 was achieved. To further increase ZT , materials should form a real gap to obtain a higher Seebeck coefficient.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ligare, Marshall R.; Baker, Erin S.; Laskin, Julia

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.

Observation of small cluster formation in concentrated monoclonal antibody solutions and its implications to solution viscosity.

PubMed

Yearley, Eric J; Godfrin, Paul D; Perevozchikova, Tatiana; Zhang, Hailiang; Falus, Peter; Porcar, Lionel; Nagao, Michihiro; Curtis, Joseph E; Gawande, Pradad; Taing, Rosalynn; Zarraga, Isidro E; Wagner, Norman J; Liu, Yun

2014-04-15

Monoclonal antibodies (mAbs) are a major class of biopharmaceuticals. It is hypothesized that some concentrated mAb solutions exhibit formation of a solution phase consisting of reversibly self-associated aggregates (or reversible clusters), which is speculated to be responsible for their distinct solution properties. Here, we report direct observation of reversible clusters in concentrated solutions of mAbs using neutron spin echo. Specifically, a stable mAb solution is studied across a transition from dispersed monomers in dilute solution to clustered states at more concentrated conditions, where clusters of a preferred size are observed. Once mAb clusters have formed, their size, in contrast to that observed in typical globular protein solutions, is observed to remain nearly constant over a wide range of concentrations. Our results not only conclusively establish a clear relationship between the undesirable high viscosity of some mAb solutions and the formation of reversible clusters with extended open structures, but also directly observe self-assembled mAb protein clusters of preferred small finite size similar to that in micelle formation that dominate the properties of concentrated mAb solutions. Copyright © 2014 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Herschel And Alma Observations Of The Ism In Massive High-Redshift Galaxy Clusters

NASA Astrophysics Data System (ADS)

Wu, John F.; Aguirre, Paula; Baker, Andrew J.; Devlin, Mark J.; Hilton, Matt; Hughes, John P.; Infante, Leopoldo; Lindner, Robert R.; Sifón, Cristóbal

2017-06-01

The Sunyaev-Zel'dovich effect (SZE) can be used to select samples of galaxy clusters that are essentially mass-limited out to arbitrarily high redshifts. I will present results from an investigation of the star formation properties of galaxies in four massive clusters, extending to z 1, which were selected on the basis of their SZE decrements in the Atacama Cosmology Telescope (ACT) survey. All four clusters have been imaged with Herschel/PACS (tracing star formation rate) and two with ALMA (tracing dust and cold gas mass); newly discovered ALMA CO(4-3) and [CI] line detections expand an already large sample of spectroscopically confirmed cluster members. Star formation rate appears to anti-correlate with environmental density, but this trend vanishes after controlling for stellar mass. Elevated star formation and higher CO excitation are seen in "El Gordo," a violent cluster merger, relative to a virialized cluster at a similar high (z 1) redshift. Also exploiting ATCA 2.1 GHz observations to identify radio-loud active galactic nuclei (AGN) in our sample, I will use these data to develop a coherent picture of how environment influences galaxies' ISM properties and evolution in the most massive clusters at early cosmic times.

Computational Modeling of Radiation Phenomenon in SiC for Nuclear Applications

NASA Astrophysics Data System (ADS)

Ko, Hyunseok

Silicon carbide (SiC) material has been investigated for promising nuclear materials owing to its superior thermo-mechanical properties, and low neutron cross-section. While the interest in SiC has been increasing, the lack of fundamental understanding in many radiation phenomena is an important issue. More specifically, these phenomena in SiC include the fission gas transport, radiation induced defects and its evolution, radiation effects on the mechanical stability, matrix brittleness of SiC composites, and low thermal conductivities of SiC composites. To better design SiC and SiC composite materials for various nuclear applications, understanding each phenomenon and its significance under specific reactor conditions is important. In this thesis, we used various modeling approaches to understand the fundamental radiation phenomena in SiC for nuclear applications in three aspects: (a) fission product diffusion through SiC, (b) optimization of thermodynamic stable self-interstitial atom clusters, (c) interface effect in SiC composite and their change upon radiation. In (a) fission product transport work, we proposed that Ag/Cs diffusion in high energy grain boundaries may be the upper boundary in unirradiated SiC at relevant temperature, and radiation enhanced diffusion is responsible for fast diffusion measured in post-irradiated fuel particles. For (b) the self-interstitial cluster work, thermodynamically stable clusters are identified as a function of cluster size, shape, and compositions using a genetic algorithm. We found that there are compositional and configurational transitions for stable clusters as the cluster size increases. For (c) the interface effect in SiC composite, we investigated recently proposed interface, which is CNT reinforced SiC composite. The analytical model suggests that CNT/SiC composites have attractive mechanical and thermal properties, and these fortify the argument that SiC composites are good candidate materials for the cladding. We used grand canonical monte carlo to optimize the interface, as a part of the stepping stone for further study using the interface.

Structure of Arabidopsis leaf starch is markedly altered following nocturnal degradation.

PubMed

Zhu, Fan; Bertoft, Eric; Wang, You; Emes, Michael; Tetlow, Ian; Seetharaman, Koushik

2015-03-06

Little is known about the thermal properties and internal molecular structure of transitory starch. In this study, granule morphology, thermal properties, and the cluster structure of Arabidopsis leaf starch at beginning and end of the light period were explored. The structural properties of building blocks and clusters were evaluated by using diverse chromatographic techniques. On the granular level, starch from end of day had larger granule size, thinner crystalline lamellae thickness, lower free surface energy of crystals, and lower tendency to retrograde than that from end of night. On the molecular level, the starch had lower amylose content, larger cluster size, and higher number of blocks per cluster at the end of day than at end of night. It is concluded that the core of the granules contains a more permanent molecular and less-ordered physical structure different from the transitory layers laid down around the core at daytime. Copyright © 2014 Elsevier Ltd. All rights reserved.

Integrated spectral properties of 7 galactic open clusters

NASA Astrophysics Data System (ADS)

Ahumada, A. V.; Clariá, J. J.; Bica, E.; Piatti, A. E.

2000-01-01

This paper presents flux-calibrated integrated spectra in the range 3600-9000 Ä for 7 concentrated, relatively populous Galactic open clusters. We perform simultaneous estimates of age and foreground interstellar reddening by comparing the continuum distribution and line strengths of the cluster spectra with those of template cluster spectra with known parameters. For five clusters these two parameters have been determined for the first time (Ruprecht 144, BH 132, Pismis 21, Lyng\\aa 11 and BH 217), while the results here derived for the remaining two clusters (Hogg 15 and Melotte 105) show very good agreement with previous studies based mainly on colour-magnitude diagrams. We also provide metallicity estimates for six clusters from the equivalent widths of CaII triplet and TiO features. The present cluster sample improves the age resolution around solar metal content in the cluster spectral library for population synthesis. We compare the properties of the present sample with those of clusters in similar directions. Hogg 15 and Pismis 21 are among the most reddened clusters in sectors centered at l = 270o and l = 0o, respectively. Besides, the present results would favour an important dissolution rate of star clusters in these zones. Based on observations made at Complejo Astronómico El Leoncito, which is operated under agreement between the Consejo Nacional de Investigaciones Científicas y Técnicas de la República Argentina and the National Universities of La Plata, Córdoba and San Juan, Argentina.

Investigation of global and local network properties of music perception with culturally different styles of music.

PubMed

Li, Yan; Rui, Xue; Li, Shuyu; Pu, Fang

2014-11-01

Graph theoretical analysis has recently become a popular research tool in neuroscience, however, there have been very few studies on brain responses to music perception, especially when culturally different styles of music are involved. Electroencephalograms were recorded from ten subjects listening to Chinese traditional music, light music and western classical music. For event-related potentials, phase coherence was calculated in the alpha band and then constructed into correlation matrices. Clustering coefficients and characteristic path lengths were evaluated for global properties, while clustering coefficients and efficiency were assessed for local network properties. Perception of light music and western classical music manifested small-world network properties, especially with a relatively low proportion of weights of correlation matrices. For local analysis, efficiency was more discernible than clustering coefficient. Nevertheless, there was no significant discrimination between Chinese traditional and western classical music perception. Perception of different styles of music introduces different network properties, both globally and locally. Research into both global and local network properties has been carried out in other areas; however, this is a preliminary investigation aimed at suggesting a possible new approach to brain network properties in music perception. Copyright © 2014 Elsevier Ltd. All rights reserved.

Sound field measurement in a double layer cavitation cluster by rugged miniature needle hydrophones.

PubMed

Koch, Christian

2016-03-01

During multi-bubble cavitation the bubbles tend to organize themselves into clusters and thus the understanding of properties and dynamics of clustering is essential for controlling technical applications of cavitation. Sound field measurements are a potential technique to provide valuable experimental information about the status of cavitation clouds. Using purpose-made, rugged, wide band, and small-sized needle hydrophones, sound field measurements in bubble clusters were performed and time-dependent sound pressure waveforms were acquired and analyzed in the frequency domain up to 20 MHz. The cavitation clusters were synchronously observed by an electron multiplying charge-coupled device (EMCCD) camera and the relation between the sound field measurements and cluster behaviour was investigated. Depending on the driving power, three ranges could be identified and characteristic properties were assigned. At low power settings no transient and no or very low stable cavitation activity can be observed. The medium range is characterized by strong pressure peaks and various bubble cluster forms. At high power a stable double layer was observed which grew with further increasing power and became quite dynamic. The sound field was irregular and the fundamental at driving frequency decreased. Between the bubble clouds completely different sound field properties were found in comparison to those in the cloud where the cavitation activity is high. In between the sound field pressure amplitude was quite small and no collapses were detected. Copyright © 2015. Published by Elsevier B.V.

Tuning optical properties of magic number cluster (SiO2)4O2H4 by substitutional bonding with gold atoms.

PubMed

Cai, Xiulong; Zhang, Peng; Ma, Liuxue; Zhang, Wenxian; Ning, Xijing; Zhao, Li; Zhuang, Jun

2009-04-30

By bonding gold atoms to the magic number cluster (SiO(2))(4)O(2)H(4), two groups of Au-adsorbed shell-like clusters Au(n)(SiO(2))(4)O(2)H(4-n) (n = 1-4) and Au(n)(SiO(2))(4)O(2) (n = 5-8) were obtained, and their spectral properties were studied. The ground-state structures of these clusters were optimized by density functional theory, and the results show that in despite of the different numbers and types of the adsorbed Au atoms, the cluster core (SiO(2))(4)O(2) of T(d) point-group symmetry keeps almost unchanged. The absorption spectra were obtained by time-dependent density functional theory. From one group to the other, an extension of absorption wavelength from the UV-visible to the NIR region was observed, and in each group the absorption strengths vary linearly with the number of Au atoms. These features indicate their advantages for exploring novel materials with easily controlled tunable optical properties. Furthermore, due to the weak electronic charge transfer between the Au atoms, the clusters containing Au(2) dimers, especially Au(8)(SiO(2))(4)O(2), absorb strongly NIR light at 900 approximately 1200 nm. Such strong absorption suggests potential applications of these shell-like clusters in tumor cells thermal therapy, like the gold-coated silica nanoshells with larger sizes.

A Comparison of Young Star Properties with Local Galactic Environment for LEGUS/LITTLE THINGS Dwarf Irregular Galaxies

NASA Astrophysics Data System (ADS)

Hunter, Deidre A.; Adamo, Angela; Elmegreen, Bruce G.; Gallardo, Samavarti; Lee, Janice C.; Cook, David O.; Thilker, David; Kayitesi, Bridget; Kim, Hwihyun; Kahre, Lauren; Ubeda, Leonardo; Bright, Stacey N.; Ryon, Jenna E.; Calzetti, Daniela; Tosi, Monica; Grasha, Kathryn; Messa, Matteo; Fumagalli, Michele; Dale, Daniel A.; Sabbi, Elena; Cignoni, Michele; Smith, Linda J.; Gouliermis, Dimitrios M.; Grebel, Eva K.; Aloisi, Alessandra; Whitmore, Bradley C.; Chandar, Rupali; Johnson, Kelsey E.

2018-07-01

We have explored the role environmental factors play in determining characteristics of young stellar objects in nearby dwarf irregular and blue compact dwarf galaxies. Star clusters are characterized by concentrations, masses, and formation rates; OB associations by mass and mass surface density; O stars by their numbers and near-ultraviolet absolute magnitudes; and H II regions by Hα surface brightnesses. These characteristics are compared to surrounding galactic pressure, stellar mass density, H I surface density, and star formation rate (SFR) surface density. We find no trend of cluster characteristics with environmental properties, implying that larger-scale effects are more important in determining cluster characteristics or that rapid dynamical evolution erases any memory of the initial conditions. On the other hand, the most massive OB associations are found at higher pressure and H I surface density, and there is a trend of higher H II region Hα surface brightness with higher pressure, suggesting that a higher concentration of massive stars and gas is found preferentially in regions of higher pressure. At low pressures we find massive stars but not bound clusters and OB associations. We do not find evidence for an increase of cluster formation efficiency as a function of SFR density. However, there is an increase in the ratio of the number of clusters to the number of O stars with increasing pressure, perhaps reflecting an increase in clustering properties with SFR.

Infalling groups and galaxy transformations in the cluster A2142

NASA Astrophysics Data System (ADS)

Einasto, Maret; Deshev, Boris; Lietzen, Heidi; Kipper, Rain; Tempel, Elmo; Park, Changbom; Gramann, Mirt; Heinämäki, Pekka; Saar, Enn; Einasto, Jaan

2018-03-01

Context. Superclusters of galaxies provide dynamical environments for the study of the formation and evolution of structures in the cosmic web from galaxies, to the richest galaxy clusters, and superclusters themselves. Aims: We study galaxy populations and search for possible merging substructures in the rich galaxy cluster A2142 in the collapsing core of the supercluster SCl A2142, which may give rise to radio and X-ray structures in the cluster, and affect galaxy properties of this cluster. Methods: We used normal mixture modelling to select substructure of the cluster A2142. We compared alignments of the cluster, its brightest galaxies (hereafter BCGs), subclusters, and supercluster axes. The projected phase space (PPS) diagram and clustercentric distributions are used to analyse the dynamics of the cluster and study the distribution of various galaxy populations in the cluster and subclusters. Results: We find several infalling galaxy groups and subclusters. The cluster, supercluster, BCGs, and one infalling subcluster are all aligned. Their orientation is correlated with the alignment of the radio and X-ray haloes of the cluster. Galaxy populations in the main cluster and in the outskirts subclusters are different. Galaxies in the centre of the main cluster at the clustercentric distances 0.5 h-1 Mpc (Dc/Rvir < 0.5, Rvir = 0.9 h-1 Mpc) have older stellar populations (with the median age of 10-11 Gyr) than galaxies at larger clustercentric distances. Star-forming and recently quenched galaxies are located mostly at the clustercentric distances Dc ≈ 1.8 h-1 Mpc, where subclusters fall into the cluster and the properties of galaxies change rapidly. In this region the median age of stellar populations of galaxies is about 2 Gyr. Galaxies in A2142 on average have higher stellar masses, lower star formation rates, and redder colours than galaxies in rich groups. The total mass in infalling groups and subclusters is M ≈ 6 × 1014 h-1 M⊙, that is approximately half of the mass of the cluster. This mass is sufficient for the mass growth of the cluster from redshift z = 0.5 (half-mass epoch) to the present. Conclusions: Our analysis suggests that the cluster A2142 has formed as a result of past and present mergers and infallen groups, predominantly along the supercluster axis. Mergers cause complex radio and X-ray structure of the cluster and affect the properties of galaxies in the cluster, especially at the boundaries of the cluster in the infall region. Explaining the differences between galaxy populations, mass, and richness of A2142, and other groups and clusters may lead to better insight about the formation and evolution of rich galaxy clusters.

Core–shell interaction and its impact on the optical absorption of pure and doped core-shell CdSe/ZnSe nanoclusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Xinqin; Cui, Yingqi; Zeng, Qun

The structural, electronic, and optical properties of core-shell nanoclusters, (CdSe){sub x}@(CdSe){sub y} and their Zn-substituted complexes of x = 2–4 and y = 16–28, were studied with density functional theory calculations. The substitution was applied in the cores, the shells, and/or the whole clusters. All these clusters are characterized by their core-shell structures in which the core-shell interaction was found different from those in core or in shell, as reflected by their bondlengths, volumes, and binding energies. Moreover, the core and shell combine together to compose a new cluster with electronic and optical properties different from those of separated individuals,more » as reflected by their HOMO-LUMO gaps and optical absorptions. With the substitution of Cd by Zn, the structural, electronic, and optical properties of clusters change regularly. The binding energy increases with Zn content, attributed to the strong Zn–Se bonding. For the same core/shell, the structure with a CdSe shell/core has a narrower gap than that with a ZnSe shell/core. The optical absorption spectra also change accordingly with Zn substitution. The peaks blueshift with increasing Zn concentration, accompanying with shape variations in case large number of Cd atoms are substituted. Our calculations reveal the core-shell interaction and its influence on the electronic and optical properties of the core-shell clusters, suggesting a composition–structure–property relationship for the design of core-shell CdSe and ZnSe nanoclusters.« less

Reversible [4Fe-3S] cluster morphing in an O(2)-tolerant [NiFe] hydrogenase.

PubMed

Frielingsdorf, Stefan; Fritsch, Johannes; Schmidt, Andrea; Hammer, Mathias; Löwenstein, Julia; Siebert, Elisabeth; Pelmenschikov, Vladimir; Jaenicke, Tina; Kalms, Jacqueline; Rippers, Yvonne; Lendzian, Friedhelm; Zebger, Ingo; Teutloff, Christian; Kaupp, Martin; Bittl, Robert; Hildebrandt, Peter; Friedrich, Bärbel; Lenz, Oliver; Scheerer, Patrick

2014-05-01

Hydrogenases catalyze the reversible oxidation of H(2) into protons and electrons and are usually readily inactivated by O(2). However, a subgroup of the [NiFe] hydrogenases, including the membrane-bound [NiFe] hydrogenase from Ralstonia eutropha, has evolved remarkable tolerance toward O(2) that enables their host organisms to utilize H(2) as an energy source at high O(2). This feature is crucially based on a unique six cysteine-coordinated [4Fe-3S] cluster located close to the catalytic center, whose properties were investigated in this study using a multidisciplinary approach. The [4Fe-3S] cluster undergoes redox-dependent reversible transformations, namely iron swapping between a sulfide and a peptide amide N. Moreover, our investigations unraveled the redox-dependent and reversible occurence of an oxygen ligand located at a different iron. This ligand is hydrogen bonded to a conserved histidine that is essential for H(2) oxidation at high O(2). We propose that these transformations, reminiscent of those of the P-cluster of nitrogenase, enable the consecutive transfer of two electrons within a physiological potential range.

Reversible electric-field manipulation of the adsorption morphology and magnetic anisotropy of small Fe and Co clusters on graphene

NASA Astrophysics Data System (ADS)

Tanveer, M.; Dorantes-Dávila, J.; Pastor, G. M.

2017-12-01

First-principles electronic calculations show how the adsorption morphology, orbital magnetism, and magnetic anisotropy energy (MAE) of small CoN and FeN clusters (N ≤3 ) on graphene (G) can be reversibly controlled under the action of an external electric field (EF). A variety of cluster-specific and EF-induced effects are revealed, including (i) perpendicular or canted adsorption configurations of the dimers and trimers, (ii) significant morphology-dependent permanent dipole moments and electric susceptibilities, (iii) EF-induced reversible transitions among the different metastable adsorption morphologies of Fe3 and Co3 on graphene, (iv) qualitative changes in the MAE landscape driven by structural changes, (v) colossal values of the magnetic anisotropy Δ E ≃45 meV per atom in Co2/G , (vi) EF-induced spin-reorientation transitions in Co3/G , and (vii) reversibly tunable coercive field and blocking temperatures, which in some cases allow a barrierless magnetization reversal of the cluster. These remarkable electric and magnetic fingerprints open new possibilities of characterizing and exploiting the size- and structural-dependent properties of magnetic nanostructures at surfaces.

Average structure and local configuration of excess oxygen in UO(2+x).

PubMed

Wang, Jianwei; Ewing, Rodney C; Becker, Udo

2014-03-19

Determination of the local configuration of interacting defects in a crystalline, periodic solid is problematic because defects typically do not have a long-range periodicity. Uranium dioxide, the primary fuel for fission reactors, exists in hyperstoichiometric form, UO(2+x). Those excess oxygen atoms occur as interstitial defects, and these defects are not random but rather partially ordered. The widely-accepted model to date, the Willis cluster based on neutron diffraction, cannot be reconciled with the first-principles molecular dynamics simulations present here. We demonstrate that the Willis cluster is a fair representation of the numerical ratio of different interstitial O atoms; however, the model does not represent the actual local configuration. The simulations show that the average structure of UO(2+x) involves a combination of defect structures including split di-interstitial, di-interstitial, mono-interstitial, and the Willis cluster, and the latter is a transition state that provides for the fast diffusion of the defect cluster. The results provide new insights in differentiating the average structure from the local configuration of defects in a solid and the transport properties of UO(2+x).

Structural, electronic, and magnetic properties of Y(n)O (n=2-14) clusters: Density functional study.

PubMed

Yang, Zhi; Xiong, Shi-Jie

2008-09-28

The geometries stability, electronic properties, and magnetism of Y(n)O clusters up to n=14 are systematically studied with density functional theory. In the lowest-energy structures of Y(n)O clusters, the equilibrium site of the oxygen atom gradually moves from an outer site of the cluster, via a surface site, and finally, to an interior site as the number of the Y atoms increases from 2 to 14. Starting from n=12, the O atom falls into the center of the cluster with the Y atoms forming the outer frame. The results show that clusters with n=2, 4, 8, and 12 are more stable than their respective neighbors, and that the total magnetic moments of Y(n)O clusters are all quite small except Y(12)O cluster. The lowest-energy structure of Y(12)O cluster is a perfect icosahedron with a large magnetic moment 6mu(B). In addition, we find that the total magnetic moments are quenched for n=2, 6, and 8 due to the closed-shell electronic configuration. The calculated ionization potentials and electron affinities are in good agreement with the experimental results, which imply that the present theoretical treatments are satisfactory.

The cluster model of a hot dense vapor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhukhovitskii, D. I., E-mail: dmr@ihed.ras.ru

2015-04-28

We explore thermodynamic properties of a vapor in the range of state parameters where the contribution to thermodynamic functions from bound states of atoms (clusters) dominates over the interaction between the components of the vapor in free states. The clusters are assumed to be light and sufficiently “hot” for the number of bonds to be minimized. We use the technique of calculation of the cluster partition function for the cluster with a minimum number of interatomic bonds to calculate the caloric properties (heat capacity and velocity of sound) for an ideal mixture of the lightest clusters. The problem proves tomore » be exactly solvable and resulting formulas are functions solely of the equilibrium constant of the dimer formation. These formulas ensure a satisfactory correlation with the reference data for the vapors of cesium, mercury, and argon up to moderate densities in both the sub- and supercritical regions. For cesium, we extend the model to the densities close to the critical one by inclusion of the clusters of arbitrary size. Knowledge of the cluster composition of the cesium vapor makes it possible to treat nonequilibrium phenomena such as nucleation of the supersaturated vapor, for which the effect of the cluster structural transition is likely to be significant.« less

Early Transition Metal Oxides as Catalysts: Crossing Scales from Clusters to Single Crystals to Functioning Materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lai-Sheng Wang

2009-07-07

The overall goal of this program is to investigate the electronic structure and chemical bonding of early transition metal oxide clusters and use them as well-defined molecular models to obtain insight into properties and mechanisms of oxide catalysts, as well as to provide accurate spectroscopic and molecular information to verify theoretical methods used to predict materials properties. A laser vaporization cluster source is used to produce metal oxide clusters with different sizes, structures, and compositions. Well-defined inorganic polyoxometalate clusters in solution are transported in the gas phase using electrospray. Two state-of-the-art photoelectron spectroscopy apparatuses are used to interrogate the oxidemore » clusters and polyoxometalate anions in the gas phase to obtain spectroscopic and electronic structure information. The experimental effort is assisted by theoretical calculations to understanding the structures, chemical bonding, and catalytical properties of the transition metal oxide clusters. The research approach combines novel and flexible experimental techniques and advanced theoretical/computational methodologies and seeks molecular-level information to aiding the design of new catalysts, as well as mechanistic understanding. We have focused on the investigation of tungsten oxide clusters containing three W atoms: W{sub 3}O{sub x}{sup -} (x = 7-11). A number of interesting findings have been made. We observed that the oxygen-poor W{sub 3}O8 cluster contains a localized W{sup 4+} center, which can be used as a molecular model for O-deficient defect sites. A chemisorption energy was obtained through density functional calculations for W{sub 3}O8 + O{sub 2} {yields} W{sub 3}O{sub 10} as -78 kcal/mol. We further found that the neutral stoichiometric W{sub 2}O{sub 6} and W{sub 3}O{sub 9} clusters do not react with O{sub 2} and they only form physi-sorbed complexes, W{sub 2}O{sub 6}(O{sub 2}) and W{sub 3}O{sub 9}(O{sub 2}). However, the negatively charged W{sub 2}O{sub 6}{sup -} and W{sub 3}O{sub 9}{sup -} clusters are found to form chemisorbed complexes due to the presence of the extra electron. Thus, the W{sub 2}O{sub 6}{sup -} and W{sub 3}O{sub 9}{sup -} negative clusters can be viewed as models for O{sub 2} interaction with a reduced W site (W{sup 5+}) on the oxide surface. These studies also led to the surprising observation of the first d-orbital aromatic clusters in W{sub 3}O{sub 9}{sup 2-} and Mo{sub 3}O{sub 9}{sup 2-}, which each contains a completely delocalized three-center two-electron bond made entirely made of the metal d orbitals. This last result was highlighted in both Chem & Eng. News and Nature. We further studied a series of small metalate anions using electrospray, including the hydroxo and methoxo oxometalate MO{sub 3}(OH){sup -} and MO{sub 3}(OCH{sub 3}){sup -}, and the dimetalates: M{sub 2}O{sub 7}{sup 2-}, MM{prime}O{sub 7}{sup 2-}, and M{sub 2}O{sub 7}{sup -} (M, M{prime} = Cr, Mo, and W).« less

Study on Incompatibility of Traditional Chinese Medicine: Evidence from Formula Network, Chemical Space, and Metabolism Room

PubMed Central

Zhang, Xiao-Dong; Wu, Hong-Ying; Jin, Jin; Yu, Guang-Yun; He, Xin; Wang, Hao; Shen, Xiu; Zhou, Ze-Wei; Liu, Pei-Xun; Fan, Sai-Jun

2013-01-01

A traditional Chinese medicine (TCM) formula network including 362 TCM formulas was built by using complex network methodologies. The properties of this network were analyzed including network diameter, average distance, clustering coefficient, and average degree. Meanwhile, we built a TCM chemical space and a TCM metabolism room under the theory of chemical space. The properties of chemical space and metabolism room were calculated and analyzed. The properties of the medicine pairs in “eighteen antagonisms and nineteen mutual inhibitors,” an ancient rule for TCM incompatibility, were studied based on the TCM formula network, chemical space, and metabolism room. The results showed that the properties of these incompatible medicine pairs are different from those of the other TCM based on the analysis of the TCM formula network, chemical space, and metabolism room. The lines of evidence derived from our work demonstrated that the ancient rule of TCM incompatibility, “eighteen antagonisms and nineteen mutual inhibitors,” is probably scientifically based. PMID:24369478

Mass spectrometric and theoretical investigation of sulfate clusters in nanoscale water droplets

NASA Astrophysics Data System (ADS)

Lemke, K.

2017-12-01

The solvation of sulfate clusters of varying size and charge in water clusters and in nanoscale water droplets has been studied using electrospray ionization (ESI) FT-MS and density functional theory (DFT) molecular simulations. ESI mass spectra of solvated [Mg(MgSO4)m]2+(H2O)n with m≤10 and up to 15 water molecules have been recorded, and ion cluster experiments have been undertaken using a custom-modified FT-ICR mass spectrometer with the ability of IRMPD for ion dissociation. We present equilibrium geometries and energies for [Mg(MgSO4)m]2+(H2O)n, water-free and solvated with up to 100 water molecules, using swarm-based optimizers and DFT level calculations. Dominant cluster species identified following ESI of dilute (1-5 mM) MgSO4 solutions include hexa- and octa-nuclear magnesium sulfate ions, water-free and with a full first shell of water molecules. The largest clusters identified are magnesium sulfate decamers, i.e. [Mg(MgSO4)10]2+(H2O)n, with n≤15. As a very first step towards understanding the distribution and intensity of ESI ion mass spectra, we have identified the global minima of [Mg(MgSO4)m]2+(H2O)n with m≤10 and n≤100, and located likely global minima of magnesium sulfate clusters in the gas phase and in nano-scale water droplets. We will present a summary of the structural and energetic trends of solvated magnesium sulfate clusters, with a particular focus on structural transitions induced by cluster growth and solvation, the occurrence of "magic" number cluster species, their energetic properties and their potential role as atmospheric aqueous species.

Clusters in Formation - The Case of 3C61.1 and A Luminous AGN in a Merging Cluster

NASA Astrophysics Data System (ADS)

Kraft, Ralph

2017-09-01

We propose a Chandra investigation of the serendipitously detected cluster, X-CLASS 1835, that hosts the classical FRII radio source 3C61.1 as well as a radiatively efficient, X-ray bright AGN. The cluster exhibits a prominent surface brightness edge which suggests a merger and/or a major AGN outburst. The radio emission from 3C61.1 shows interaction with the hot cluster plasma. We will characterize the merger/outburst by measuring the properties of the surface brightness edge, study the interaction of the FRII radio source (its hotspots, jet, and cocoon) with the ICM, measure spectra of 3C61.1 (nucleus and hotspots) and the AGN to explore their physical properties, and measure the PV work from any detected cavities around 3C61.1 to compare to the radio power.

Influence of cluster-assembly parameters on the field emission properties of nanostructured carbon films

NASA Astrophysics Data System (ADS)

Ducati, C.; Barborini, E.; Piseri, P.; Milani, P.; Robertson, J.

2002-11-01

Supersonic cluster beam deposition has been used to produce films with different nanostructures by controlling the deposition parameters such as the film thickness, substrate temperature and cluster mass distribution. The field emission properties of cluster-assembled carbon films have been characterized and correlated to the evolution of the film nanostructure. Threshold fields ranging between 4 and 10 V/mum and saturation current densities as high as 0.7 mA have been measured for samples heated during deposition. A series of voltage ramps, i.e., a conditioning process, was found to initiate more stable and reproducible emission. It was found that the presence of graphitic particles (onions, nanotube embryos) in the films substantially enhances the field emission performance. Films patterned on a micrometer scale have been conditioned spot by spot by a ball-tip anode, showing that a relatively high emission site density can be achieved from the cluster-assembled material.

Influence of silver and copper doping on luminescent properties of zinc-phosphate glasses after x-ray irradiation

NASA Astrophysics Data System (ADS)

Murashov, Alexander A.; Sidorov, Alexander I.; Shakhverdov, Teimur A.; Stolyarchuk, Maxim V.

2017-11-01

It is shown, experimentally, that in silver- and copper-containing zinc-phosphate glasses, metal molecular clusters are formed during the glass synthesis. X-ray irradiation of these glasses led to the considerable increase of its luminescence in visible spectral range. This effect is caused by the transformation of the charged metal molecular clusters into the neutral state. Luminescence and excitation spectra of the glass, doped with silver and copper simultaneously, change significantly in comparison with the spectra of glasses doped with one metal. The reason for this can be the formation of hybrid AgnCum molecular clusters. The computer simulation of the structure and optical properties of such clusters by the time-dependent density functional theory method is presented. It is shown that the optimal luminescent material for photonics application, in comparison with other studied materials, is glass, containing hybrid molecular clusters.

Versatile Method for the Site-Specific Modification of DNA with Boron Clusters: Anti-Epidermal Growth Factor Receptor (EGFR) Antisense Oligonucleotide Case.

PubMed

Ebenryter-Olbińska, Katarzyna; Kaniowski, Damian; Sobczak, Milena; Wojtczak, Błażej A; Janczak, Sławomir; Wielgus, Ewelina; Nawrot, Barbara; Leśnikowski, Zbigniew J

2017-11-21

A general and convenient approach for the incorporation of different types of boron clusters into specific locations of the DNA-oligonucleotide chain based on the automated phosphoramidite method of oligonucleotide synthesis and post-synthetic "click chemistry" modification has been developed. Pronounced effects of boron-cluster modification on the physico- and biochemical properties of the antisense oligonucleotides were observed. The silencing activity of antisense oligonucleotides bearing a single boron cluster modification in the middle of the oligonucleotide chain was substantially higher than that of unmodified oligonucleotides. This finding may be of importance for the design of therapeutic nucleic acids with improved properties. The proposed synthetic methodology broadens the availability of nucleic acid-boron cluster conjugates and opens up new avenues for their potential practical use. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

DNA-Templated Molecular Silver Fluorophores

PubMed Central

Petty, Jeffrey T.; Story, Sandra P.; Hsiang, Jung-Cheng; Dickson, Robert M.

2013-01-01

Conductive and plasmon-supporting noble metals exhibit an especially wide range of size-dependent properties, with discrete electronic levels, strong optical absorption, and efficient radiative relaxation dominating optical behavior at the ~10-atom cluster scale. In this Perspective, we describe the formation and stabilization of silver clusters using DNA templates and highlight the distinct spectroscopic and photophysical properties of the resulting hybrid fluorophores. Strong visible to near-IR emission from DNA-encapsulated silver clusters ranging in size from 5–11 atoms has been produced and characterized. Importantly, this strong Ag cluster fluorescence can be directly modulated and selectively recovered by optically controlling the dark state residence, even when faced with an overwhelming background. The strength and sequence sensitivity of the oligonucleotide-Ag interaction suggests strategies for fine tuning and stabilizing cluster-based emitters in a host of sensing and biolabeling applications that would benefit from brighter, more photostable, and quantifiable emitters in high background environments. PMID:23745165

Plasma Properties in the Plume of a Hall Thruster Cluster

DTIC Science & Technology

2003-06-04

The Hall thruster cluster is an attractive propulsion approach for spacecraft requiring very high-power electric propulsion systems. This article...probes in the plume of a low-power, four-engine Hall thruster cluster. Simple analytical formulas are introduced that allow these quantities to be

How do binary separations depend on cloud initial conditions?

NASA Astrophysics Data System (ADS)

Sterzik, M. F.; Durisen, R. H.; Zinnecker, H.

2003-11-01

We explore the consequences of a star formation scenario in which the isothermal collapse of a rotating, star-forming core is followed by prompt fragmentation into a cluster containing a small number (N <~ 10) of protostars and/or substellar objects. The subsequent evolution of the cluster is assumed to be dominated by dynamical interactions among cluster members, and this establishes the final properties of the binary and multiple systems. The characteristic scale of the fragmenting core is determined by the cloud initial conditions (such as temperature, angular momentum and mass), and we are able to relate the separation distributions of the final binary population to the properties of the star-forming core. Because the fragmentation scale immediately after the isothermal collapse is typically a factor of 3-10 too large, we conjecture that fragmentation into small clusters followed by dynamical evolution is required to account for the observed binary separation distributions. Differences in the environmental properties of the cores are expected to imprint differences on the characteristic dimensions of the binary systems they form. Recent observations of hierarchical systems, differences in binary characteristics among star forming regions and systematic variations in binary properties with primary mass can be interpreted in the context of this scenario.

Discrete bivariate population balance modelling of heteroaggregation processes.

PubMed

Rollié, Sascha; Briesen, Heiko; Sundmacher, Kai

2009-08-15

Heteroaggregation in binary particle mixtures was simulated with a discrete population balance model in terms of two internal coordinates describing the particle properties. The considered particle species are of different size and zeta-potential. Property space is reduced with a semi-heuristic approach to enable an efficient solution. Aggregation rates are based on deterministic models for Brownian motion and stability, under consideration of DLVO interaction potentials. A charge-balance kernel is presented, relating the electrostatic surface potential to the property space by a simple charge balance. Parameter sensitivity with respect to the fractal dimension, aggregate size, hydrodynamic correction, ionic strength and absolute particle concentration was assessed. Results were compared to simulations with the literature kernel based on geometric coverage effects for clusters with heterogeneous surface properties. In both cases electrostatic phenomena, which dominate the aggregation process, show identical trends: impeded cluster-cluster aggregation at low particle mixing ratio (1:1), restabilisation at high mixing ratios (100:1) and formation of complex clusters for intermediate ratios (10:1). The particle mixing ratio controls the surface coverage extent of the larger particle species. Simulation results are compared to experimental flow cytometric data and show very satisfactory agreement.

From atoms to layers: in situ gold cluster growth kinetics during sputter deposition

NASA Astrophysics Data System (ADS)

Schwartzkopf, Matthias; Buffet, Adeline; Körstgens, Volker; Metwalli, Ezzeldin; Schlage, Kai; Benecke, Gunthard; Perlich, Jan; Rawolle, Monika; Rothkirch, André; Heidmann, Berit; Herzog, Gerd; Müller-Buschbaum, Peter; Röhlsberger, Ralf; Gehrke, Rainer; Stribeck, Norbert; Roth, Stephan V.

2013-05-01

The adjustment of size-dependent catalytic, electrical and optical properties of gold cluster assemblies is a very significant issue in modern applied nanotechnology. We present a real-time investigation of the growth kinetics of gold nanostructures from small nuclei to a complete gold layer during magnetron sputter deposition with high time resolution by means of in situ microbeam grazing incidence small-angle X-ray scattering (μGISAXS). We specify the four-stage growth including their thresholds with sub-monolayer resolution and identify phase transitions monitored in Yoneda intensity as a material-specific characteristic. An innovative and flexible geometrical model enables the extraction of morphological real space parameters, such as cluster size and shape, correlation distance, layer porosity and surface coverage, directly from reciprocal space scattering data. This approach enables a large variety of future investigations of the influence of different process parameters on the thin metal film morphology. Furthermore, our study allows for deducing the wetting behavior of gold cluster films on solid substrates and provides a better understanding of the growth kinetics in general, which is essential for optimization of manufacturing parameters, saving energy and resources.The adjustment of size-dependent catalytic, electrical and optical properties of gold cluster assemblies is a very significant issue in modern applied nanotechnology. We present a real-time investigation of the growth kinetics of gold nanostructures from small nuclei to a complete gold layer during magnetron sputter deposition with high time resolution by means of in situ microbeam grazing incidence small-angle X-ray scattering (μGISAXS). We specify the four-stage growth including their thresholds with sub-monolayer resolution and identify phase transitions monitored in Yoneda intensity as a material-specific characteristic. An innovative and flexible geometrical model enables the extraction of morphological real space parameters, such as cluster size and shape, correlation distance, layer porosity and surface coverage, directly from reciprocal space scattering data. This approach enables a large variety of future investigations of the influence of different process parameters on the thin metal film morphology. Furthermore, our study allows for deducing the wetting behavior of gold cluster films on solid substrates and provides a better understanding of the growth kinetics in general, which is essential for optimization of manufacturing parameters, saving energy and resources. Electronic supplementary information (ESI) available: The full GISAXS image sequence of the experiment, the model-based IsGISAXS-simulation sequence as movie files for comparison and detailed information about sample cleaning, XRR, FESEM, IsGISAXS, comparison μGIWAXS/μGISAXS, and sampling statistics. See DOI: 10.1039/c3nr34216f

Understanding the Microphysical Properties of Developing Cloud Clusters During TCS-08

DTIC Science & Technology

2012-09-30

sensed satellite data In addition to the lightning data , geostationary infrared brightness temperatures and MODIS data have been used to analyze...detailed investigation of genesis using remote-sensed observations from platforms that are maintained on a more permanent basis including satellite -based...searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection of information. Send comments

Gordon Research Conference on Crystal Growth (1990)

DTIC Science & Technology

1990-04-01

Labs, MH) 14. Cox Vapor Levitation Epitaxy of Quantum Wires and Wire-like Structures Using Laterally Propagating Surface Steps. (Bellcore, Red Bank) 15...introduced many new aspects of crystal growth, including strained layer superlattices, quantum cluster growth, and vertical zone melting of GaAs...Films 2. E. Bauser Semiconductor Liquid Phase Epitaxy: Growth and Properties of Layers and Heterostructures 3. M. L. Steigerwald Growth of Quantum

Functional and evolutionary correlates of gene constellations in the Drosophila melanogaster genome that deviate from the stereotypical gene architecture

PubMed Central

2010-01-01

Background The biological dimensions of genes are manifold. These include genomic properties, (e.g., X/autosomal linkage, recombination) and functional properties (e.g., expression level, tissue specificity). Multiple properties, each generally of subtle influence individually, may affect the evolution of genes or merely be (auto-)correlates. Results of multidimensional analyses may reveal the relative importance of these properties on the evolution of genes, and therefore help evaluate whether these properties should be considered during analyses. While numerous properties are now considered during studies, most work still assumes the stereotypical solitary gene as commonly depicted in textbooks. Here, we investigate the Drosophila melanogaster genome to determine whether deviations from the stereotypical gene architecture correlate with other properties of genes. Results Deviations from the stereotypical gene architecture were classified as the following gene constellations: Overlapping genes were defined as those that overlap in the 5-prime, exonic, or intronic regions. Chromatin co-clustering genes were defined as genes that co-clustered within 20 kb of transcriptional territories. If this scheme is applied the stereotypical gene emerges as a rare occurrence (7.5%), slightly varied schemes yielded between ~1%-50%. Moreover, when following our scheme, paired-overlapping genes and chromatin co-clustering genes accounted for 50.1 and 42.4% of the genes analyzed, respectively. Gene constellation was a correlate of a number of functional and evolutionary properties of genes, but its statistical effect was ~1-2 orders of magnitude lower than the effects of recombination, chromosome linkage and protein function. Analysis of datasets on male reproductive proteins showed these were biased in their representation of gene constellations and evolutionary rate Ka/Ks estimates, but these biases did not overwhelm the biologically meaningful observation of high evolutionary rates of male reproductive genes. Conclusion Given the rarity of the solitary stereotypical gene, and the abundance of gene constellations that deviate from it, the presence of gene constellations, while once thought to be exceptional in large Eukaryote genomes, might have broader relevance to the understanding and study of the genome. However, according to our definition, while gene constellations can be significant correlates of functional properties of genes, they generally are weak correlates of the evolution of genes. Thus, the need for their consideration would depend on the context of studies. PMID:20497561

Perturbation theory of nuclear matter with a microscopic effective interaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Benhar, Omar; Lovato, Alessandro

Here, an updated and improved version of the effective interaction based on the Argonne-Urbana nuclear Hamiltonian, derived using the formalism of correlated basis functions and the cluster expansion technique, is employed to obtain a number of properties of cold nuclear matter at arbitrary neutron excess within the formalism of many-body perturbation theory. The numerical results, including the ground-state energy per nucleon, the symmetry energy, the pressure, the compressibility, and the single-particle spectrum, are discussed in the context of the available empirical information, obtained from measured nuclear properties and heavy-ion collisions.

Perturbation theory of nuclear matter with a microscopic effective interaction

DOE PAGES

Benhar, Omar; Lovato, Alessandro

2017-11-01

Here, an updated and improved version of the effective interaction based on the Argonne-Urbana nuclear Hamiltonian, derived using the formalism of correlated basis functions and the cluster expansion technique, is employed to obtain a number of properties of cold nuclear matter at arbitrary neutron excess within the formalism of many-body perturbation theory. The numerical results, including the ground-state energy per nucleon, the symmetry energy, the pressure, the compressibility, and the single-particle spectrum, are discussed in the context of the available empirical information, obtained from measured nuclear properties and heavy-ion collisions.

X ray opacity in cluster cooling flows

NASA Technical Reports Server (NTRS)

Wise, Michael W.; Sarazin, Craig L.

1993-01-01

We have calculated the emergent x-ray properties for a set of spherically symmetric, steady-state cluster cooling flow models including the effects of radiative transfer. Opacity due to resonant x-ray lines, photoelectric absorption, and electron scattering have been included in these calculations, and homogeneous and inhomogeneous gas distributions were considered. The effects of photoionization opacity are small for both types of models. In contrast, resonant line optical depths can be quite high in both homogeneous and inhomogeneous models. The presence of turbulence in the gas can significantly lower the line opacity. We find that integrated x-ray spectra for the flow cooling now are only slightly affected by radiative transfer effects. However x-ray line surface brightness profiles can be dramatically affected by radiative transfer. Line profiles are also strongly affected by transfer effects. The combined effects of opacity and inflow cause many of the lines in optically thick models to be asymmetrical.

An X-Ray Flux-Limited Sample of Galaxy Clusters: Physical Properties and Cosmological Implications

NASA Astrophysics Data System (ADS)

Reiprich, Thomas H.

2001-07-01

An X-ray selected and X-ray flux-limited sample comprising the 63 X-ray brightest galaxy clusters in the sky (excluding the galactic band, called HIFLUGCS) has been constructed based on the ROSAT All-Sky Survey. The flux limit has been set at 2x10^-11 erg/s/cm^2 in the energy band 0.1-2.4 keV. It has been shown that a high completeness is indicated by several tests. Due to the high flux limit this sample can be used for a variety of applications requiring a statistical cluster sample without any corrections to the effective survey volume. Mainly high quality pointed observations have been used to determine fluxes and physical cluster parameters. It has been shown that a tight correlation exists between the X-ray luminosity and the gravitational mass using HIFLUGCS and an extended sample of 106 galaxy clusters. The relation and its scatter have been quantified using different fitting methods. A comparison to theoretical and numerical predictions shows an overall agreement. This relation may be directly applied in large X-ray cluster surveys or dark matter simulations for conversions between X-ray luminosity and gravitating mass. Data from the performance verification phase of the recently launched X-ray satellite observatory XMM-Newton on the galaxy cluster Abell 1835 has been analyzed, in order to test the assumption of isothermality of the cluster gas in the outer parts applied throughout the work. It has been found that the measured outer temperature profile is consistent with being isothermal. In the inner regions a clear drop of the temperature by a factor of two has been found. Physical properties of the cluster sample have been studied by analyzing relations between different cluster parameters. The overall properties are well understood but in detail deviations from simple expectations have been found. It has been found that the gas mass fraction (fgas) does not vary as a function of intracluster gas temperature. For galaxy groups (kTx < 2 keV), however, a steep drop of fgas has been observed. No clear trend of a variation of the shape of the surface brightness profile, i.e. beta, has been observed as a function of temperature. The Lx-Tx relation has been found to be steeper than expected from simple self similar models, as has been found by previous authors. But no clear deviations from a power law shape down to kTx = 0.7 keV have been found. The Mt-Tx relation found here is steeper than expected from self similar models and its normalization is lower compared to hydrodynamic simulations, in agreement with previous findings. Suggested scenarios to account for these deviations, including heating and cooling processes, and observational difficulties have been described. It appears that a blend of different effects, possibly including a variation of mean formation redshift with system mass, is needed to account for the observations presented here. Using HIFLUGCS the gravitational mass function has been determined for the mass interval 3.5x10^13 < M200 < 5.2x10^15 h50^-1 Msun. Comparison with Press-Schechter mass functions has yielded tight constraints on the mean matter density in the universe and the amplitude of density fluctuations. The large covered mass range has allowed to put constraints on the parameters individually. Specifically it has been found that OmegaM = 0.12^{+0.06}_{-0.04} and sigma8 = 0.96^{+0.15}_{-0.12} (90% c.l. statistical uncertainty). This result is consistent with two more estimates of OmegaM obtained in this work using different methods. The mean intracluster gas fraction of the 106 clusters in the extended sample combined with predictions from the theory of nucleosynthesis indicates OmegaM < 0.34. The cluster mass to light ratio multiplied by the mean luminosity density implies OmegaM 0.15. Various tests for systematic uncertainties have been performed, including comparison of the Press-Schechter mass function with the most recent results from large N-body simulations, yielding deviations smaller than the statistical uncertainties. For comparison the best fit OmegaM values for fixed sigma8 values have been determined yielding the relation sigma8 = 0.43OmegaM^-0.38. The mass function has been integrated to obtain the fraction of the total gravitating mass in the universe contained in galaxy clusters. Normalized to the critical density it has been found that Omega_Cluster = 0.012^{+0.003}_{-0.004} for cluster masses larger than 6.4^{+0.7}_{-0.6}x10^13 h50^-1 Msun. With the value for OmegaM determined here this implies that about 90% of the mass in the universe resides outside virialized cluster regions. Similarly it has been found that the fraction of the total gravitating mass which is contained in the intracluster gas, Omega_b,Cluster = 0.0015^{+0.0002}_{-0.0001} h50^-1.5 for gas masses larger than 6.9^{+1.4}_{-1.5}x10^12 h50^{-5/2}Msun, is very small.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sills, Alison; Glebbeek, Evert; Chatterjee, Sourav

We created artificial color-magnitude diagrams of Monte Carlo dynamical models of globular clusters and then used observational methods to determine the number of blue stragglers in those clusters. We compared these blue stragglers to various cluster properties, mimicking work that has been done for blue stragglers in Milky Way globular clusters to determine the dominant formation mechanism(s) of this unusual stellar population. We find that a mass-based prescription for selecting blue stragglers will select approximately twice as many blue stragglers than a selection criterion that was developed for observations of real clusters. However, the two numbers of blue stragglers aremore » well-correlated, so either selection criterion can be used to characterize the blue straggler population of a cluster. We confirm previous results that the simplified prescription for the evolution of a collision or merger product in the BSE code overestimates their lifetimes. We show that our model blue stragglers follow similar trends with cluster properties (core mass, binary fraction, total mass, collision rate) as the true Milky Way blue stragglers as long as we restrict ourselves to model clusters with an initial binary fraction higher than 5%. We also show that, in contrast to earlier work, the number of blue stragglers in the cluster core does have a weak dependence on the collisional parameter Γ in both our models and in Milky Way globular clusters.« less

Low-temperature cluster catalysis.

PubMed

Judai, Ken; Abbet, Stéphane; Wörz, Anke S; Heiz, Ulrich; Henry, Claude R

2004-03-10

Free and supported metal clusters reveal unique chemical and physical properties, which vary as a function of size as each cluster possesses a characteristic electron confinement. Several previous experimental results showed that the outcome of a given chemical reaction can be controlled by tuning the cluster size. However, none of the examples indicate that clusters prepared in the gas phase and then deposited on a support material are indeed catalytically active over several reaction cycles nor that their catalytic properties remain constant during such a catalytic process. In this work we report turn-over frequencies (TOF) for Pd(n) (n = 4, 8, 30) clusters using pulsed molecular beam experiments. The obtained results illustrate that the catalytic reactivity for the NO reduction by CO (CO + NO --> 1/2N(2) + CO(2)) is indeed a function of cluster size and that the measured TOF remain constant at a given temperature. More interestingly, the temperature of maximal reactivity is at least 100 K lower than observed for palladium nanoparticles or single crystals. One reason for this surprising observation is the character of the binding sites of these small clusters: N(2) forms already at relatively low temperatures (400 and 450 K) and therefore poisoning by adsorbed nitrogen adatoms is prevented. Thus, small clusters not only open the possibility of tuning a catalytic process by changing cluster size, but also of catalyzing chemical reactions at low temperatures.

Survey of the spectral properties of turbulence in the solar wind, the magnetospheres of Venus and Earth, at solar minimum and maximum

NASA Astrophysics Data System (ADS)

Echim, Marius M.

2014-05-01

In the framework of the European FP7 project STORM ("Solar system plasma Turbulence: Observations, inteRmittency and Multifractals") we analyze the properties of turbulence in various regions of the solar system, for the minimum and respectively maximum of the solar activity. The main scientific objective of STORM is to advance the understanding of the turbulent energy transfer, intermittency and multifractals in space plasmas. Specific analysis methods are applied on magnetic field and plasma data provided by Ulysses, Venus Express and Cluster, as well as other solar system missions (e.g. Giotto, Cassini). In this paper we provide an overview of the spectral properties of turbulence derived from Power Spectral Densities (PSD) computed in the solar wind (from Ulysses, Cluster, Venus Express) and at the interface of planetary magnetospheres with the solar wind (from Venus Express, Cluster). Ulysses provides data in the solar wind between 1992 and 2008, out of the ecliptic, at radial distances ranging between 1.3 and 5.4 AU. We selected only those Ulysses data that satisfy a consolidated set of selection criteria able to identify "pure" fast and slow wind. We analyzed Venus Express data close to the orbital apogee, in the solar wind, at 0.72 AU, and in the Venus magnetosheath. We investigated Cluster data in the solar wind (for time intervals not affected by planetary ions effects), the magnetosheath and few crossings of other key magnetospheric regions (cusp, plasma sheet). We organize our PSD results in three solar wind data bases (one for the solar maximum, 1999-2001, two for the solar minimum, 1997-1998 and respectively, 2007-2008), and two planetary databases (one for the solar maximum, 2000-2001, that includes PSD obtained in the terrestrial magnetosphere, and one for the solar minimum, 2007-2008, that includes PSD obtained in the terrestrial and Venus magnetospheres and magnetosheaths). In addition to investigating the properties of turbulence for the minimum and maximum of the solar cycle we also analyze the spectral similarities and differences between fast and slow wind turbulence. We emphasize the importance of our data survey and analysis in the context of understanding the solar wind turbulence, the exploitation of data bases and as a first step towards developing a (virtual) laboratory for studying solar system plasma turbulence. Research supported by the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement no 313038/STORM, and a grant of the Romanian Ministry of National Education, CNCS - UEFISCDI, project number PN-II-ID-PCE-2012-4-0418.

Ferromagnetic ordering in superatomic solids.

PubMed

Lee, Chul-Ho; Liu, Lian; Bejger, Christopher; Turkiewicz, Ari; Goko, Tatsuo; Arguello, Carlos J; Frandsen, Benjamin A; Cheung, Sky C; Medina, Teresa; Munsie, Timothy J S; D'Ortenzio, Robert; Luke, Graeme M; Besara, Tiglet; Lalancette, Roger A; Siegrist, Theo; Stephens, Peter W; Crowther, Andrew C; Brus, Louis E; Matsuo, Yutaka; Nakamura, Eiichi; Uemura, Yasutomo J; Kim, Philip; Nuckolls, Colin; Steigerwald, Michael L; Roy, Xavier

2014-12-03

In order to realize significant benefits from the assembly of solid-state materials from molecular cluster superatomic building blocks, several criteria must be met. Reproducible syntheses must reliably produce macroscopic amounts of pure material; the cluster-assembled solids must show properties that are more than simply averages of those of the constituent subunits; and rational changes to the chemical structures of the subunits must result in predictable changes in the collective properties of the solid. In this report we show that we can meet these requirements. Using a combination of magnetometry and muon spin relaxation measurements, we demonstrate that crystallographically defined superatomic solids assembled from molecular nickel telluride clusters and fullerenes undergo a ferromagnetic phase transition at low temperatures. Moreover, we show that when we modify the constituent superatoms, the cooperative magnetic properties change in predictable ways.

Relaxation and collective excitations of cluster nano-plasmas

NASA Astrophysics Data System (ADS)

Reinholz, Heidi; Röpke, Gerd; Broda, Ingrid; Morozov, Igor; Bystryi, Roman; Lavrinenko, Yaroslav

2018-01-01

Nano-plasmas produced, for example, in clusters after short-pulse laser irradiation, can show collective excitations, as derived from the time evolution of fluctuations in thermodynamic equilibrium. Molecular dynamical simulations are performed for various cluster sizes. New data are obtained for the minimum value of the stationary cluster charge. The bi-local autocorrelation function gives the spatial structure of the eigenmodes, for which energy eigenvalues are obtained. By varying the cluster size, starting from a few-particle cluster, the emergence of macroscopic properties such as collective excitations is shown.

Arabidopsis thaliana Nfu2 accommodates [2Fe-2S] or [4Fe-4S] clusters and is competent for in vitro maturation of chloroplast [2Fe-2S] and [4Fe-4S] cluster-containing proteins†

PubMed Central

Gao, Huanyao; Subramanian, Sowmya; Couturier, Jérémy; Naik, Sunil; Kim, Sung-Kun; Leustek, Thomas; Knaff, David B.; Wu, Hui-Chen; Vignols, Florence; Huynh, Boi Hanh; Rouhier, Nicolas; Johnson, Michael K.

2013-01-01

Nfu-type proteins are essential in the biogenesis of iron-sulfur (Fe-S) clusters in numerous organisms. A number of phenotypes including low levels of Fe-S cluster incorporation are associated with deletion of the gene encoding a chloroplast-specific Nfu-type protein, Nfu2 from Arabidopsis thaliana (AtNfu2). Here we report that recombinant AtNfu2 is able to assemble both [2Fe-2S] and [4Fe-4S] clusters. Analytical data and gel filtration studies support cluster/protein stoichiometries of one [2Fe-2S] cluster/homotetramer and one [4Fe-4S] cluster/homodimer. The combination of UV-visible absorption and circular dichroism, resonance Raman and Mössbauer spectroscopies has been employed to investigate the nature, properties and transfer of the clusters assembled on Nfu2. The results are consistent with subunit-bridging [2Fe-2S]2+ and [4Fe-4S]2+ clusters coordinated by the cysteines in the conserved CXXC motif. The results also provided insight into the specificity of Nfu2 for maturation of chloroplastic Fe-S proteins via intact, rapid and quantitative cluster transfer. [2Fe-2S] cluster-bound Nfu2 is shown to be an effective [2Fe-2S]2+ cluster donor for glutaredoxin S16, but not glutaredoxin S14. Moreover, [4Fe-4S] cluster-bound Nfu2 is shown to be a very rapid and efficient [4Fe-4S]2+ cluster donor for adenosine 5′-phosphosulfate reductase (APR1) and yeast two-hybrid studies indicate that APR1 forms a complex with Nfu2, but not with Nfu1 and Nfu3, the two other chloroplastic Nfu proteins. This cluster transfer is likely to be physiologically relevant and is particularly significant for plant metabolism as APR1 catalyzes the second step in reductive sulfur assimilation which ultimately results in the biosynthesis of cysteine, methionine, glutathione, and Fe-S clusters. PMID:24032747

Evaluation of optical and electronic properties of silicon nano-agglomerates embedded in SRO: applying density functional theory

PubMed Central

2014-01-01

In systems in atomic scale and nanoscale such as clusters or agglomerates constituted by particles from a few to less than 100 atoms, quantum confinement effects are very important. Their optical and electronic properties are often dependent on the size of the systems and the way in which the atoms in these clusters are bonded. Generally, these nanostructures display optical and electronic properties significantly different to those found in corresponding bulk materials. Silicon agglomerates embedded in silicon rich oxide (SRO) films have optical properties, which have been reported to be directly dependent on silicon nanocrystal size. Furthermore, the room temperature photoluminescence (PL) of SRO has repeatedly generated a huge interest due to its possible applications in optoelectronic devices. However, a plausible emission mechanism has not been widely accepted in the scientific community. In this work, we present a short review about the experimental results on silicon nanoclusters in SRO considering different techniques of growth. We focus mainly on their size, Raman spectra, and photoluminescence spectra. With this as background, we employed the density functional theory with a functional B3LYP and a basis set 6-31G* to calculate the optical and electronic properties of clusters of silicon (constituted by 15 to 20 silicon atoms). With the theoretical calculation of the structural and optical properties of silicon clusters, it is possible to evaluate the contribution of silicon agglomerates in the luminescent emission mechanism, experimentally found in thin SRO films. PMID:25276105

Oxidation catalysis by polyoxometalates fundamental electron-transfer phenomena

Treesearch

Yurii V. Geletii; Rajai H. Atalla; Alan J. Bailey; Laurent Delannoy; Craig L. Hill; Ira A. Weinstock

2002-01-01

Early transition-metal oxygen-anion clusters (polyoxometalates, POMs) are a large and rapidly growing class of versatile and tunable oxidation catalysts. All key molecular properties of these clusters (composition, size, shape, charge density, reduction potential, solubility, etc.) can be systematically altered, and the clusters themselves can serve as tunable ligands...

Photometric properties of stars clusters with young or mixed age stellar populations

NASA Astrophysics Data System (ADS)

Mollá, M.; García-Vargas, M. L.; Martín-Manjón, M. L.

2013-05-01

The main goal of this work is to present and discuss the synthetic photometrical properties of stellar clusters resulting from the PopStar code. Colors in Johnson and SDSS systems, Hα and Hβ luminosities and equivalent widths, and ionizing region size, have been computed for a wide range of metallicities Z = 0.0001, 0.0004, 0.004,0.008,0.02 and 0.05, and ages, from 0.1 Myr to 20 Gyr in Mollá, Garc{í}a-Vargas, & Bressan (2009, MNRAS, 398, 451). Emission lines are shown in Mart{í}n-Manj{ó}n et al. (2010, MNRAS, 403, 2012). Now we calculate colors with the emission lines contribution to the broad band color, so colors include stellar and nebular components, plus the emission lines following the evolution of the cluster and the region geometry in a consistent way. We compare the Single Stellar Populations contaminated and uncontaminated colors (in both Johnson and SDSS systems) and show the importance of emission lines contribution when photometry is used as a tool to characterize stellar populations. With these models we may determine the physical properties of young ionizing clusters when only photometrical observations are available and these correspond to the isolated star forming regions, subtracted the contribution of the underlying population In most cases, however, the ionizing population is usually embedded in a large and complex system, and the observed photometrical properties are the result of the combination of both the young star-forming burst and the host-underlying older population. The second objective of our work is therefore to provide a grid of models for nearby galaxies able to interpret mixed regions where the separation of young and old population is not possible or reliable enough. We obtain a set of PopStar Spectral Energy Distributions (available at PopStar site and also in VO) and derived colors for mixed populations where an underlying host population is combined in different mass ratios with a recent, metal-rich ionizing burst. These colors, together with other photometrical parameters, like Hα radius of the ionized region, and Balmer lines equivalent width and luminosity allow to infer the physical properties of star-forming regions without any spectroscopic information. For details and a complete set of tables and figures see Mollá, García-Vargas, & Martín-Manjón (2012, MNRAS, submitted).

Titanium Oxo Cluster with Six Peripheral Ferrocene Units and Its Photocurrent Response Properties for Saccharides.

PubMed

Hou, Jin-Le; Luo, Wen; Guo, Yao; Zhang, Ping; Yang, Shen; Zhu, Qin-Yu; Dai, Jie

2017-06-05

A unique titanium oxo cluster with a ferrocene ligand was synthesized and characterized by single crystal X-ray analysis. Six ferrocene carboxylates coordinate to a D 3d Ti 6 O 6 core to be a redox active cluster 1, [Ti 6 O 6 (O i Pr) 6 (O 2 CFc) 6 ]. An analogue 2, [Ti 6 O 6 (O i Pr) 6 (O 2 C i Bu) 6 ], where the redox active ferrocene group is replaced by isobutyrate, is also reported as a contrast. The six ferrocene moieties in 1 are structurally identical to give a main redox wave at E 1/2 = 0.62 V in dichloromethane investigated by cyclic voltammetry. Photocurrent responses using electrodes of clusters 1 and 2 were studied, and the response properties of 1 are better than those of 2. The electronic spectra and theoretical calculations indicate that charge transfer occurs from ferrocene to Ti(IV) in 1, and the presence of the ferrocene moiety gives efficient electron excitation and charge separation. Cluster 1 is a cooperative system of TiO cluster and redox active ferrocene. Photocurrent response properties of an electrode of 1 for four saccharides, glucose, fructose, maltose, and sucrose, were tested, and only reducing sugars were responsive. The electrode of 2 is also photocurrent responsive to saccharides, but the current densities are lower than those of redox active 1.

LOCUSS: THE MID-INFRARED BUTCHER-OEMLER EFFECT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haines, C. P.; Smith, G. P.; Sanderson, A. J. R.

2009-10-10

We study the mid-infrared (MIR) properties of galaxies in 30 massive galaxy clusters at 0.02 <= z <= 0.40, using panoramic Spitzer/MIPS 24 mum and near-infrared data, including 27 new observations from the LoCuSS and ACCESS surveys. This is the largest sample of clusters to date with such high-quality and uniform MIR data covering not only the cluster cores, but extending into the infall regions. We use these data to revisit the so-called Butcher-Oemler (BO) effect, measuring the fraction of massive infrared luminous galaxies (K < K* + 1.5, L {sub IR} > 5 x 10{sup 10} L {sub sun})more » within r {sub 200}, finding a steady increase in the fraction with redshift from approx3% at z = 0.02 to approx10% by z = 0.30, and an rms cluster-to-cluster scatter about this trend of 0.03. The best-fit redshift evolution model of the form f {sub SF} propor to (1 + z) {sup n} has n = 5.7{sup +2.1} {sub -1.8}, which is stronger redshift evolution than that of L*{sub IR} in both clusters and the field. We find that, statistically, this excess is associated with galaxies found at large cluster-centric radii, specifically r {sub 500} < r < r {sub 200}, implying that the MIR BO effect can be explained by a combination of both the global decline in star formation in the universe since z approx 1 and enhanced star formation in the infall regions of clusters at intermediate redshifts. This picture is supported by a simple infall model based on the Millennium Simulation semianalytic galaxy catalogs, whereby star formation in infalling galaxies is instantaneously quenched upon their first passage through the cluster, in that the observed radial trends of f {sub SF} trace those inferred from the simulations. The observed f {sub SF} values, however, lie systematically above the predictions, suggesting an overall excess of star formation, either due to triggering by environmental processes, or a gradual quenching. We also find that f {sub SF} does not depend on simple indicators of the dynamical state of clusters, including the offset between the brightest cluster galaxy and the peak of the X-ray emission. This is consistent with the picture described above in that most new star formation in clusters occurs in the infall regions, and is thus not sensitive to the details of cluster-cluster mergers in the core regions.« less

An additional k-means clustering step improves the biological features of WGCNA gene co-expression networks.

PubMed

Botía, Juan A; Vandrovcova, Jana; Forabosco, Paola; Guelfi, Sebastian; D'Sa, Karishma; Hardy, John; Lewis, Cathryn M; Ryten, Mina; Weale, Michael E

2017-04-12

Weighted Gene Co-expression Network Analysis (WGCNA) is a widely used R software package for the generation of gene co-expression networks (GCN). WGCNA generates both a GCN and a derived partitioning of clusters of genes (modules). We propose k-means clustering as an additional processing step to conventional WGCNA, which we have implemented in the R package km2gcn (k-means to gene co-expression network, https://github.com/juanbot/km2gcn ). We assessed our method on networks created from UKBEC data (10 different human brain tissues), on networks created from GTEx data (42 human tissues, including 13 brain tissues), and on simulated networks derived from GTEx data. We observed substantially improved module properties, including: (1) few or zero misplaced genes; (2) increased counts of replicable clusters in alternate tissues (x3.1 on average); (3) improved enrichment of Gene Ontology terms (seen in 48/52 GCNs) (4) improved cell type enrichment signals (seen in 21/23 brain GCNs); and (5) more accurate partitions in simulated data according to a range of similarity indices. The results obtained from our investigations indicate that our k-means method, applied as an adjunct to standard WGCNA, results in better network partitions. These improved partitions enable more fruitful downstream analyses, as gene modules are more biologically meaningful.

The Gaia-ESO Survey: dynamical models of flattened, rotating globular clusters

NASA Astrophysics Data System (ADS)

Jeffreson, S. M. R.; Sanders, J. L.; Evans, N. W.; Williams, A. A.; Gilmore, G. F.; Bayo, A.; Bragaglia, A.; Casey, A. R.; Flaccomio, E.; Franciosini, E.; Hourihane, A.; Jackson, R. J.; Jeffries, R. D.; Jofré, P.; Koposov, S.; Lardo, C.; Lewis, J.; Magrini, L.; Morbidelli, L.; Pancino, E.; Randich, S.; Sacco, G. G.; Worley, C. C.; Zaggia, S.

2017-08-01

We present a family of self-consistent axisymmetric rotating globular cluster models which are fitted to spectroscopic data for NGC 362, NGC 1851, NGC 2808, NGC 4372, NGC 5927 and NGC 6752 to provide constraints on their physical and kinematic properties, including their rotation signals. They are constructed by flattening Modified Plummer profiles, which have the same asymptotic behaviour as classical Plummer models, but can provide better fits to young clusters due to a slower turnover in the density profile. The models are in dynamical equilibrium as they depend solely on the action variables. We employ a fully Bayesian scheme to investigate the uncertainty in our model parameters (including mass-to-light ratios and inclination angles) and evaluate the Bayesian evidence ratio for rotating to non-rotating models. We find convincing levels of rotation only in NGC 2808. In the other clusters, there is just a hint of rotation (in particular, NGC 4372 and NGC 5927), as the data quality does not allow us to draw strong conclusions. Where rotation is present, we find that it is confined to the central regions, within radii of R ≤ 2rh. As part of this work, we have developed a novel q-Gaussian basis expansion of the line-of-sight velocity distributions, from which general models can be constructed via interpolation on the basis coefficients.

Stability of operational taxonomic units: an important but neglected property for analyzing microbial diversity.

PubMed

He, Yan; Caporaso, J Gregory; Jiang, Xiao-Tao; Sheng, Hua-Fang; Huse, Susan M; Rideout, Jai Ram; Edgar, Robert C; Kopylova, Evguenia; Walters, William A; Knight, Rob; Zhou, Hong-Wei

2015-01-01

The operational taxonomic unit (OTU) is widely used in microbial ecology. Reproducibility in microbial ecology research depends on the reliability of OTU-based 16S ribosomal subunit RNA (rRNA) analyses. Here, we report that many hierarchical and greedy clustering methods produce unstable OTUs, with membership that depends on the number of sequences clustered. If OTUs are regenerated with additional sequences or samples, sequences originally assigned to a given OTU can be split into different OTUs. Alternatively, sequences assigned to different OTUs can be merged into a single OTU. This OTU instability affects alpha-diversity analyses such as rarefaction curves, beta-diversity analyses such as distance-based ordination (for example, Principal Coordinate Analysis (PCoA)), and the identification of differentially represented OTUs. Our results show that the proportion of unstable OTUs varies for different clustering methods. We found that the closed-reference method is the only one that produces completely stable OTUs, with the caveat that sequences that do not match a pre-existing reference sequence collection are discarded. As a compromise to the factors listed above, we propose using an open-reference method to enhance OTU stability. This type of method clusters sequences against a database and includes unmatched sequences by clustering them via a relatively stable de novo clustering method. OTU stability is an important consideration when analyzing microbial diversity and is a feature that should be taken into account during the development of novel OTU clustering methods.

An Enigmatic Population of Luminous Globular Clusters in a Galaxy Lacking Dark Matter

NASA Astrophysics Data System (ADS)

van Dokkum, Pieter; Cohen, Yotam; Danieli, Shany; Kruijssen, J. M. Diederik; Romanowsky, Aaron J.; Merritt, Allison; Abraham, Roberto; Brodie, Jean; Conroy, Charlie; Lokhorst, Deborah; Mowla, Lamiya; O’Sullivan, Ewan; Zhang, Jielai

2018-04-01

We recently found an ultra diffuse galaxy (UDG) with a half-light radius of R e = 2.2 kpc and little or no dark matter. The total mass of NGC1052–DF2 was measured from the radial velocities of bright compact objects that are associated with the galaxy. Here, we analyze these objects using a combination of Hubble Space Telescope (HST) imaging and Keck spectroscopy. Their average size is < {r}h> =6.2+/- 0.5 pc and their average ellipticity is < ε > =0.18+/- 0.02. From a stacked Keck spectrum we derive an age of ≳9 Gyr and a metallicity of [Fe/H] = ‑1.35 ± 0.12. Their properties are similar to ω Centauri, the brightest and largest globular cluster in the Milky Way, and our results demonstrate that the luminosity function of metal-poor globular clusters is not universal. The fraction of the total stellar mass that is in the globular cluster system is similar to that in other UDGs, and consistent with “failed galaxy” scenarios, where star formation terminated shortly after the clusters were formed. However, the galaxy is a factor of ∼1000 removed from the relation between globular cluster mass and total galaxy mass that has been found for other galaxies, including other UDGs. We infer that a dark matter halo is not a prerequisite for the formation of metal-poor globular cluster-like objects in high-redshift galaxies.

RELICS: Strong-lensing Analysis of the Massive Clusters MACS J0308.9+2645 and PLCK G171.9‑40.7

NASA Astrophysics Data System (ADS)

Acebron, Ana; Cibirka, Nathália; Zitrin, Adi; Coe, Dan; Agulli, Irene; Sharon, Keren; Bradač, Maruša; Frye, Brenda; Livermore, Rachael C.; Mahler, Guillaume; Salmon, Brett; Umetsu, Keiichi; Bradley, Larry; Andrade-Santos, Felipe; Avila, Roberto; Carrasco, Daniela; Cerny, Catherine; Czakon, Nicole G.; Dawson, William A.; Hoag, Austin T.; Huang, Kuang-Han; Johnson, Traci L.; Jones, Christine; Kikuchihara, Shotaro; Lam, Daniel; Lovisari, Lorenzo; Mainali, Ramesh; Oesch, Pascal A.; Ogaz, Sara; Ouchi, Masami; Past, Matthew; Paterno-Mahler, Rachel; Peterson, Avery; Ryan, Russell E.; Sendra-Server, Irene; Stark, Daniel P.; Strait, Victoria; Toft, Sune; Trenti, Michele; Vulcani, Benedetta

2018-05-01

Strong gravitational lensing by galaxy clusters has become a powerful tool for probing the high-redshift universe, magnifying distant and faint background galaxies. Reliable strong-lensing (SL) models are crucial for determining the intrinsic properties of distant, magnified sources and for constructing their luminosity function. We present here the first SL analysis of MACS J0308.9+2645 and PLCK G171.9‑40.7, two massive galaxy clusters imaged with the Hubble Space Telescope, in the framework of the Reionization Lensing Cluster Survey (RELICS). We use the light-traces-mass modeling technique to uncover sets of multiply imaged galaxies and constrain the mass distribution of the clusters. Our SL analysis reveals that both clusters have particularly large Einstein radii (θ E > 30″ for a source redshift of z s = 2), providing fairly large areas with high magnifications, useful for high-redshift galaxy searches (∼2 arcmin2 with μ > 5 to ∼1 arcmin2 with μ > 10, similar to a typical Hubble Frontier Fields cluster). We also find that MACS J0308.9+2645 hosts a promising, apparently bright (J ∼ 23.2–24.6 AB), multiply imaged high-redshift candidate at z ∼ 6.4. These images are among the brightest high-redshift candidates found in RELICS. Our mass models, including magnification maps, are made publicly available for the community through the Mikulski Archive for Space Telescopes.

Structural and electronic properties for atomic clusters

NASA Astrophysics Data System (ADS)

Sun, Yan

We have studied the structural and electronic properties for different groups of atomic clusters by doing a global search on the potential energy surface using the Taboo Search in Descriptors Space (TSDS) method and calculating the energies with Kohn-Sham Density Functional Theory (KS-DFT). Our goal was to find the structural and electronic principles for predicting the structure and stability of clusters. For Ben (n = 3--20), we have found that the evolution of geometric and electronic properties with size reflects a change in the nature of the bonding from van der Waals to metallic and then bulk-like. The cluster sizes with extra stability agree well with the predictions of the jellium model. In the 4d series of transition metal (TM) clusters, as the d-type bonding becomes more important, the preferred geometric structure changes from icosahedral (Y, Zr), to distorted compact structures (Nb, Mo), and FCC or simple cubic crystal fragments (Tc, Ru, Rh) due to the localized nature of the d-type orbital. Analysis of relative isomer energies and their electronic density of states suggest that these clusters tend to follow a maximum hardness principle (MHP). For A4B12 clusters (A is divalent, B is monovalent), we found unusually large (on average 1.95 eV) HOMO-LUMO gap values. This shows the extra stability at an electronic closed shell (20 electrons) predicted by the jellium model. The importance of symmetry, closed electronic and ionic shells in stability is shown by the relative stability of homotops of Mg4Ag12 which also provides support for the hypothesis that clusters that satisfy more than one stability criterion ("double magic") should be particularly stable.

Effects of single atom doping on the ultrafast electron dynamics of M1Au24(SR)18 (M = Pd, Pt) nanoclusters.

PubMed

Zhou, Meng; Qian, Huifeng; Sfeir, Matthew Y; Nobusada, Katsuyuki; Jin, Rongchao

2016-04-07

Atomically precise, doped metal clusters are receiving wide research interest due to their synergistic properties dependent on the metal composition. To understand the electronic properties of doped clusters, it is highly desirable to probe the excited state behavior. Here, we report the ultrafast relaxation dynamics of doped M1@Au24(SR)18 (M = Pd, Pt; R = CH2CH2Ph) clusters using femtosecond visible and near infrared transient absorption spectroscopy. Three relaxation components are identified for both mono-doped clusters: (1) sub-picosecond relaxation within the M1Au12 core states; (2) core to shell relaxation in a few picoseconds; and (3) relaxation back to the ground state in more than one nanosecond. Despite similar relaxation pathways for the two doped nanoclusters, the coupling between the metal core and surface ligands is accelerated by over 30% in the case of the Pt dopant compared with the Pd dopant. Compared to Pd doping, the case of Pt doping leads to much more drastic changes in the steady state and transient absorption of the clusters, which indicates that the 5d orbitals of the Pt atom are more strongly mixed with Au 5d and 6s orbitals than the 4d orbitals of the Pd dopant. These results demonstrate that a single foreign atom can lead to entirely different excited state spectral features of the whole cluster compared to the parent Au25(SR)18 cluster. The detailed excited state dynamics of atomically precise Pd/Pt doped gold clusters help further understand their properties and benefit the development of energy-related applications.

Effects of single atom doping on the ultrafast electron dynamics of M 1Au 24(SR) 18 (M = Pd, Pt) nanoclusters

DOE PAGES

Zhou, Meng; Qian, Huifeng; Sfeir, Matthew Y.; ...

2016-02-29

Atomically precise, doped metal clusters are receiving wide research interest due to their synergistic properties dependent on the metal composition. To understand the electronic properties of doped clusters, it is highly desirable to probe the excited state behavior. Here, we report the ultrafast relaxation dynamics of doped M 1@Au 24(SR) 18 (M = Pd, Pt; R = CH 2CH 2Ph) clusters using femtosecond visible and near infrared transient absorption spectroscopy. Three relaxation components are identified for both mono-doped clusters: (1) sub-picosecond relaxation within the M 1Au 12 core states; (2) core to shell relaxation in a few picoseconds; and (3)more » relaxation back to the ground state in more than one nanosecond. Despite similar relaxation pathways for the two doped nanoclusters, the coupling between the metal core and surface ligands is accelerated by over 30% in the case of the Pt dopant compared with the Pd dopant. Compared to Pd doping, the case of Pt doping leads to much more drastic changes in the steady state and transient absorption of the clusters, which indicates that the 5d orbitals of the Pt atom are more strongly mixed with Au 5d and 6s orbitals than the 4d orbitals of the Pd dopant. These results demonstrate that a single foreign atom can lead to entirely different excited state spectral features of the whole cluster compared to the parent Au 25(SR) 18 cluster. As a result, the detailed excited state dynamics of atomically precise Pd/Pt doped gold clusters help further understand their properties and benefit the development of energy-related applications.« less

WINGS-SPE. III. Equivalent width measurements, spectral properties, and evolution of local cluster galaxies

NASA Astrophysics Data System (ADS)

Fritz, J.; Poggianti, B. M.; Cava, A.; Moretti, A.; Varela, J.; Bettoni, D.; Couch, W. J.; D'Onofrio D'Onofrio, M.; Dressler, A.; Fasano, G.; Kjærgaard, P.; Marziani, P.; Moles, M.; Omizzolo, A.

2014-06-01

Context. Cluster galaxies are the ideal sites to look at when studying the influence of the environment on the various aspects of the evolution of galaxies, such as the changes in their stellar content and morphological transformations. In the framework of wings, the WIde-field Nearby Galaxy-cluster Survey, we have obtained optical spectra for ~6000 galaxies selected in fields centred on 48 local (0.04 < z < 0.07) X-ray selected clusters to tackle these issues. Aims: By classifying the spectra based on given spectral lines, we investigate the frequency of the various spectral types as a function of both the clusters' properties and the galaxies' characteristics. In this way, using the same classification criteria adopted for studies at higher redshift, we can consistently compare the properties of the local cluster population to those of their more distant counterparts. Methods: We describe a method that we have developed to automatically measure the equivalent width of spectral lines in a robust way, even in spectra with a non optimal signal-to-noise ratio. This way, we can derive a spectral classification reflecting the stellar content, based on the presence and strength of the [Oii] and Hδ lines. Results: After a quality check, we are able to measure 4381 of the ~6000 originally observed spectra in the fields of 48 clusters, of which 2744 are spectroscopically confirmed cluster members. The spectral classification is then analysed as a function of galaxies' luminosity, stellar mass, morphology, local density, and host cluster's global properties and compared to higher redshift samples (MORPHS and EDisCS). The vast majority of galaxies in the local clusters population are passive objects, being also the most luminous and massive. At a magnitude limit of MV < -18, galaxies in a post-starburst phase represent only ~11% of the cluster population, and this fraction is reduced to ~5% at MV < -19.5, which compares to the 18% at the same magnitude limit for high-z clusters. "Normal" star-forming galaxies (e(c)) are proportionally more common in local clusters. Conclusions: The relative occurrence of post-starbursts suggests a very similar quenching efficiency in clusters at redshifts in the 0 to ~1 range. Furthermore, more important than the global environment, the local density seems to be the main driver of galaxy evolution in local clusters at least with respect to their stellar populations content. Based on observations taken at the Anglo Australian Telescope (3.9 m- AAT) and at the William Herschel Telescope (4.2 m-WHT).Full Table A.1 is available in electronic form at both the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/566/A32 and by querying the wings database at http://web.oapd.inaf.it/wings/new/index.htmlAppendices are available in electronic form at http://www.aanda.org

Constraints on dark matter annihilation in clusters of galaxies with the Fermi large area telescope

DOE PAGES

Ackermann, M.; Ajello, M.; Allafort, A.; ...

2010-05-20

Nearby clusters and groups of galaxies are potentially bright sources of high-energy gamma-ray emission resulting from the pair-annihilation of dark matter particles. However, no significant gamma-ray emission has been detected so far from clusters in the first 11 months of observations with the Fermi Large Area Telescope. We interpret this non-detection in terms of constraints on dark matter particle properties. In particular for leptonic annihilation final states and particle masses greater than ~ 200 GeV, gamma-ray emission from inverse Compton scattering of CMB photons is expected to dominate the dark matter annihilation signal from clusters, and our gamma-ray limits excludemore » large regions of the parameter space that would give a good fit to the recent anomalous Pamela and Fermi-LAT electron-positron measurements. We also present constraints on the annihilation of more standard dark matter candidates, such as the lightest neutralino of supersymmetric models. The constraints are particularly strong when including the fact that clusters are known to contain substructure at least on galaxy scales, increasing the expected gamma-ray flux by a factor of ~ 5 over a smooth-halo assumption. Here, we also explore the effect of uncertainties in cluster dark matter density profiles, finding a systematic uncertainty in the constraints of roughly a factor of two, but similar overall conclusions. Finally, in this work, we focus on deriving limits on dark matter models; a more general consideration of the Fermi-LAT data on clusters and clusters as gamma-ray sources is forthcoming.« less

Intrinsic Cellular Properties and Connectivity Density Determine Variable Clustering Patterns in Randomly Connected Inhibitory Neural Networks

PubMed Central

Rich, Scott; Booth, Victoria; Zochowski, Michal

2016-01-01

The plethora of inhibitory interneurons in the hippocampus and cortex play a pivotal role in generating rhythmic activity by clustering and synchronizing cell firing. Results of our simulations demonstrate that both the intrinsic cellular properties of neurons and the degree of network connectivity affect the characteristics of clustered dynamics exhibited in randomly connected, heterogeneous inhibitory networks. We quantify intrinsic cellular properties by the neuron's current-frequency relation (IF curve) and Phase Response Curve (PRC), a measure of how perturbations given at various phases of a neurons firing cycle affect subsequent spike timing. We analyze network bursting properties of networks of neurons with Type I or Type II properties in both excitability and PRC profile; Type I PRCs strictly show phase advances and IF curves that exhibit frequencies arbitrarily close to zero at firing threshold while Type II PRCs display both phase advances and delays and IF curves that have a non-zero frequency at threshold. Type II neurons whose properties arise with or without an M-type adaptation current are considered. We analyze network dynamics under different levels of cellular heterogeneity and as intrinsic cellular firing frequency and the time scale of decay of synaptic inhibition are varied. Many of the dynamics exhibited by these networks diverge from the predictions of the interneuron network gamma (ING) mechanism, as well as from results in all-to-all connected networks. Our results show that randomly connected networks of Type I neurons synchronize into a single cluster of active neurons while networks of Type II neurons organize into two mutually exclusive clusters segregated by the cells' intrinsic firing frequencies. Networks of Type II neurons containing the adaptation current behave similarly to networks of either Type I or Type II neurons depending on network parameters; however, the adaptation current creates differences in the cluster dynamics compared to those in networks of Type I or Type II neurons. To understand these results, we compute neuronal PRCs calculated with a perturbation matching the profile of the synaptic current in our networks. Differences in profiles of these PRCs across the different neuron types reveal mechanisms underlying the divergent network dynamics. PMID:27812323

Functionalizing graphene by embedded boron clusters

NASA Astrophysics Data System (ADS)

Quandt, Alexander; Kunstmann, Jens; Ozdogan, Cem; Fehske, Holger

2010-03-01

We present results from an ab initio study of B7 clusters implanted into graphene [1,2]. Our model system consists of an alternating chain of quasiplanar B7 clusters. We show that graphene easily accepts these alternating B7-C6 chains and that the implanted boron components may dramatically modify the electronic properties. This suggests that our model system might serve as a blueprint for the controlled layout of graphene based nanodevices, where the semiconducting properties are supplemented by parts of the graphene matrix itself, and the basic metallic wiring is provided by alternating chains of implanted boron clusters. [1] A. Quandt, C. "Ozdogan, J. Kunstmann, and H. Fehske, Nanotechnology 19, 335707 (2008). [2] A. Quandt, C. "Ozdogan, J. Kunstmann, and H. Fehske, phys. stat. solidi (b) 245, 2077 (2008).

Dust and super star clusters in NGC 5253

NASA Astrophysics Data System (ADS)

Vanzi, L.; Sauvage, M.

2004-02-01

We present new observations of the famous starburst galaxy NGC 5253 which owes its celebrity to possibly being the youngest and closest starburst galaxy known. Our observations in the infrared and millimeter contribute to shed light on the properties of this interesting object. We have used our new data along with data from the literature to study the properties of the young stellar clusters present in NGC 5253. We find that the brightest optical clusters are all characterized by a near-infrared excess that is explained by the combined effect of extinction and emission by dust. For the brightest infrared cluster we model the spectral energy distribution from the optical to the radio. We find that this cluster dominates the galaxy emission longward of 3 \\mum, that it has a bolometric luminosity of 1.2× 109 L⊙ and a mass of 1.2× 106 M⊙, giving L/M≈103. The cluster is obscured by 7 mag of optical extinction produced by about 1.5× 105 M⊙ of dust. The dust properties are peculiar with respect to the dust properties in the solar neighbourhood with a composition characterized by a lack of silicates and a flatter size distribution than the standard one, i.e. a bias toward larger grains. We find that NGC 5253 is a striking example of a galaxy where the infrared-submillimeter and ultraviolet-optical emissions originate in totally decoupled regions of vastly different physical sizes. Based on observations obtained at the ESO telescopes of La Silla and Paranal, program 69.B-0345; and on observations with ISO, an ESA project with instruments funded by ESA Member States (especially the PI countries: France, Germany, The Netherlands and the United Kingdom) and with the participation of ISAS and NASA.

Structure and Electronic Properties of Ionized PAH Clusters

NASA Astrophysics Data System (ADS)

Joblin, Christine; Kokkin, Damian L.; Sabbah, Hassan; Bonnamy, Anthony; Dontot, Leo; Rapacioli, Mathias; Simon, Aude; Spiegelman, Fernand; Parneix, Pascal; Pino, Thomas; Pirali, Olivier; Falvo, Cyril; Gamboa, Antonio; Brechignac, Philippe; Garcia, Gustavo A.; Nahon, Laurent

2014-06-01

Polycyclic aromatic hydrocarbon (PAH) clusters have been proposed as candidates for evaporating very small grains that are revealed by their mid-IR emission at the surface of UV-irradiated clouds in interstellar space. This suggestion is a motivation for further characterization of the properties of these clusters in particular when they are ionized. We have used a molecular beam coupled to the photoelectron-photoion coincidence spectrometer DELICIOUS II/ III at the VUV beamline DESIRS of the synchrotron SOLEIL to characterize the electronic properties of cationic coronene (C24H12) and pyrene (C16H10) clusters up to the pentamer and heptamer, respectively. These experimental results are analysed in the light of electronic structure calculations. Simulations of the properties of ionized PAH clusters are faced with the difficulty of describing charge delocalization in these large systems. We will show that recent developments combining a Density Functional Tight Binding method with Configuration Interaction scheme is successful in simulating the ionization potential, which gives strong confidence into the predicted structures for these PAH clusters. We will also present current effort to study charge transfer states by performing complementary measurements with the PIRENEA ion trap set-up. Joint ANR project GASPARIM, ANR-10-BLAN-501 M. Rapacioli, C. Joblin and P. Boissel Astron. & Astrophys., 429 (2005), 193-204. G. Garcia, H. Soldi-Lose and L. Nahon Rev. Sci. Instrum., 80 (2009), 023102; G. Garcia, B. Cunha de Miranda, M. Tia, S. Daly, L. Nahon, Rev. Sci. Instrum., 84 (2013), 053112 M. Rapacioli, A. Simon, L. Dontot and F. Spiegelman Phys. Status Solidi B, 249 (2) (2012), 245-258; L. Dontot, M. Rapacioli and F. Spiegelman (2014) submitted

KELVIN-HELMHOLTZ INSTABILITIES AT THE SLOSHING COLD FRONTS IN THE VIRGO CLUSTER AS A MEASURE FOR THE EFFECTIVE INTRACLUSTER MEDIUM VISCOSITY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roediger, E.; Kraft, R. P.; Forman, W. R.

2013-02-10

Sloshing cold fronts (CFs) arise from minor merger triggered gas sloshing. Their detailed structure depends on the properties of the intracluster medium (ICM): hydrodynamical simulations predict the CFs to be distorted by Kelvin-Helmholtz instabilities (KHIs), but aligned magnetic fields, viscosity, or thermal conduction can suppress the KHIs. Thus, observing the detailed structure of sloshing CFs can be used to constrain these ICM properties. Both smooth and distorted sloshing CFs have been observed, indicating that the KHI is suppressed in some clusters, but not in all. Consequently, we need to address at least some sloshing clusters individually before drawing general conclusionsmore » about the ICM properties. We present the first detailed attempt to constrain the ICM properties in a specific cluster from the structure of its sloshing CF. Proximity and brightness make the Virgo Cluster an ideal target. We combine observations and Virgo-specific hydrodynamical sloshing simulations. Here, we focus on a Spitzer-like temperature-dependent viscosity as a mechanism to suppress the KHI, but discuss the alternative mechanisms in detail. We identify the CF at 90 kpc north and northeast of the Virgo center as the best location in the cluster to observe a possible KHI suppression. For viscosities {approx}> 10% of the Spitzer value KHIs at this CF are suppressed. We describe in detail the observable signatures at low and high viscosities, i.e., in the presence or the absence of KHIs. We find indications for a low ICM viscosity in archival XMM-Newton data and demonstrate the detectability of the predicted features in deep Chandra observations.« less

Insights into magmatic processes and hydrothermal alteration of in situ superfast spreading ocean crust at ODP/IODP site 1256 from a cluster analysis of rock magnetic properties

NASA Astrophysics Data System (ADS)

Dekkers, Mark J.; Heslop, David; Herrero-Bervera, Emilio; Acton, Gary; Krasa, David

2014-08-01

We analyze magnetic properties from Ocean Drilling Program (ODP)/Integrated ODP (IODP) Hole 1256D (6°44.1' N, 91°56.1' W) on the Cocos Plate in ˜15.2 Ma oceanic crust generated by superfast seafloor spreading, the only drill hole that has sampled all three oceanic crust layers in a tectonically undisturbed setting. Fuzzy c-means cluster analysis and nonlinear mapping are utilized to study down-hole trends in the ratio of the saturation remanent magnetization and the saturation magnetization, the coercive force, the ratio of the remanent coercive force and coercive force, the low-field magnetic susceptibility, and the Curie temperature, to evaluate the effects of magmatic and hydrothermal processes on magnetic properties. A statistically robust five cluster solution separates the data predominantly into three clusters that express increasing hydrothermal alteration of the lavas, which differ from two distinct clusters mainly representing the dikes and gabbros. Extensive alteration can obliterate magnetic property differences between lavas, dikes, and gabbros. The imprint of thermochemical alteration on the iron-titanium oxides is only partially related to the porosity of the rocks. Thus, the analysis complements interpretation based on electrofacies analysis. All clusters display rock magnetic characteristics compatible with an ability to retain a stable natural remanent magnetization suggesting that the entire sampled sequence of ocean crust can contribute to marine magnetic anomalies. Paleointensity determination is difficult because of the propensity of oxyexsolution during laboratory heating and/or the presence of intergrowths. The upper part of the extrusive sequence, the granoblastic dikes, and moderately altered gabbros may contain a comparatively uncontaminated thermoremanent magnetization.

Weak Lensing Peaks in Simulated Light-Cones: Investigating the Coupling between Dark Matter and Dark Energy

NASA Astrophysics Data System (ADS)

Giocoli, Carlo; Moscardini, Lauro; Baldi, Marco; Meneghetti, Massimo; Metcalf, Robert B.

2018-05-01

In this paper, we study the statistical properties of weak lensing peaks in light-cones generated from cosmological simulations. In order to assess the prospects of such observable as a cosmological probe, we consider simulations that include interacting Dark Energy (hereafter DE) models with coupling term between DE and Dark Matter. Cosmological models that produce a larger population of massive clusters have more numerous high signal-to-noise peaks; among models with comparable numbers of clusters those with more concentrated haloes produce more peaks. The most extreme model under investigation shows a difference in peak counts of about 20% with respect to the reference ΛCDM model. We find that peak statistics can be used to distinguish a coupling DE model from a reference one with the same power spectrum normalisation. The differences in the expansion history and the growth rate of structure formation are reflected in their halo counts, non-linear scale features and, through them, in the properties of the lensing peaks. For a source redshift distribution consistent with the expectations of future space-based wide field surveys, we find that typically seventy percent of the cluster population contributes to weak-lensing peaks with signal-to-noise ratios larger than two, and that the fraction of clusters in peaks approaches one-hundred percent for haloes with redshift z ≤ 0.5. Our analysis demonstrates that peak statistics are an important tool for disentangling DE models by accurately tracing the structure formation processes as a function of the cosmic time.

A Massive Star Census of the Starburst Cluster R136

NASA Astrophysics Data System (ADS)

Crowther, Paul

2011-10-01

We propose to carry out a comprehensive census of the most massive stars in the central parsec {4"} of the starburst cluster, R136, which powers the Tarantula Nebula in the LMC. R136 is both sufficiently massive that the upper mass function is richly populated and young enough that its most massive stars have yet to explode as supernovae. The identification of very massive stars in R136, up to 300 solar masses, raises general questions of star formation, binarity and feedback in young massive clusters. The proposed STIS spectral survey of 36 stars more massive than 50 solar masses within R136 is ground-breaking, of legacy value, and is specifically tailored to a} yield physical properties; b} detect the majority of binaries by splitting observations between Cycles 19 and 20; c} measure rotational velocities, relevant for predictions of rotational mixing; d} quantify mass-loss properties for very massive stars; e} determine surface compositions; f} measure radial velocities, relevant for runaway stars and cluster dynamics; g} quantify radiative and mechanical feedback. This census will enable the mass function of very massive stars to be measured for the first time, as a result of incomplete and inadequate spectroscopy to date. It will also perfectly complement our Tarantula Survey, a ground-based VLT Large Programme, by including the most massive stars that are inaccessible to ground-based visual spectroscopy due to severe crowding. These surveys, together with existing integrated UV and optical studies will enable 30 Doradus to serve as a bona-fide template for unresolved extragalactic starburst regions.

A Massive Star Census of the Starburst Cluster R136

NASA Astrophysics Data System (ADS)

Crowther, Paul

2012-10-01

We propose to carry out a comprehensive census of the most massive stars in the central parsec {4"} of the starburst cluster, R136, which powers the Tarantula Nebula in the LMC. R136 is both sufficiently massive that the upper mass function is richly populated and young enough that its most massive stars have yet to explode as supernovae. The identification of very massive stars in R136, up to 300 solar masses, raises general questions of star formation, binarity and feedback in young massive clusters. The proposed STIS spectral survey of 36 stars more massive than 50 solar masses within R136 is ground-breaking, of legacy value, and is specifically tailored to a} yield physical properties; b} detect the majority of binaries by splitting observations between Cycles 19 and 20; c} measure rotational velocities, relevant for predictions of rotational mixing; d} quantify mass-loss properties for very massive stars; e} determine surface compositions; f} measure radial velocities, relevant for runaway stars and cluster dynamics; g} quantify radiative and mechanical feedback. This census will enable the mass function of very massive stars to be measured for the first time, as a result of incomplete and inadequate spectroscopy to date. It will also perfectly complement our Tarantula Survey, a ground-based VLT Large Programme, by including the most massive stars that are inaccessible to ground-based visual spectroscopy due to severe crowding. These surveys, together with existing integrated UV and optical studies will enable 30 Doradus to serve as a bona-fide template for unresolved extragalactic starburst regions.

Structure and substructure analysis of DAFT/FADA galaxy clusters in the [0.4-0.9] redshift range

NASA Astrophysics Data System (ADS)

Guennou, L.; Adami, C.; Durret, F.; Lima Neto, G. B.; Ulmer, M. P.; Clowe, D.; LeBrun, V.; Martinet, N.; Allam, S.; Annis, J.; Basa, S.; Benoist, C.; Biviano, A.; Cappi, A.; Cypriano, E. S.; Gavazzi, R.; Halliday, C.; Ilbert, O.; Jullo, E.; Just, D.; Limousin, M.; Márquez, I.; Mazure, A.; Murphy, K. J.; Plana, H.; Rostagni, F.; Russeil, D.; Schirmer, M.; Slezak, E.; Tucker, D.; Zaritsky, D.; Ziegler, B.

2014-01-01

Context. The DAFT/FADA survey is based on the study of ~90 rich (masses found in the literature >2 × 1014 M⊙) and moderately distant clusters (redshifts 0.4 < z < 0.9), all with HST imaging data available. This survey has two main objectives: to constrain dark energy (DE) using weak lensing tomography on galaxy clusters and to build a database (deep multi-band imaging allowing photometric redshift estimates, spectroscopic data, X-ray data) of rich distant clusters to study their properties. Aims: We analyse the structures of all the clusters in the DAFT/FADA survey for which XMM-Newton and/or a sufficient number of galaxy redshifts in the cluster range are available, with the aim of detecting substructures and evidence for merging events. These properties are discussed in the framework of standard cold dark matter (ΛCDM) cosmology. Methods: In X-rays, we analysed the XMM-Newton data available, fit a β-model, and subtracted it to identify residuals. We used Chandra data, when available, to identify point sources. In the optical, we applied a Serna & Gerbal (SG) analysis to clusters with at least 15 spectroscopic galaxy redshifts available in the cluster range. We discuss the substructure detection efficiencies of both methods. Results: XMM-Newton data were available for 32 clusters, for which we derive the X-ray luminosity and a global X-ray temperature for 25 of them. For 23 clusters we were able to fit the X-ray emissivity with a β-model and subtract it to detect substructures in the X-ray gas. A dynamical analysis based on the SG method was applied to the clusters having at least 15 spectroscopic galaxy redshifts in the cluster range: 18 X-ray clusters and 11 clusters with no X-ray data. The choice of a minimum number of 15 redshifts implies that only major substructures will be detected. Ten substructures were detected both in X-rays and by the SG method. Most of the substructures detected both in X-rays and with the SG method are probably at their first cluster pericentre approach and are relatively recent infalls. We also find hints of a decreasing X-ray gas density profile core radius with redshift. Conclusions: The percentage of mass included in substructures was found to be roughly constant with redshift values of 5-15%, in agreement both with the general CDM framework and with the results of numerical simulations. Galaxies in substructures show the same general behaviour as regular cluster galaxies; however, in substructures, there is a deficiency of both late type and old stellar population galaxies. Late type galaxies with recent bursts of star formation seem to be missing in the substructures close to the bottom of the host cluster potential well. However, our sample would need to be increased to allow a more robust analysis. Tables 1, 2, 4 and Appendices A-C are available in electronic form at http://www.aanda.org

a Moessbauer Effect and Fenske-Hall Molecular Orbital Study of the Electronic Properties of Organoiron Clusters.

NASA Astrophysics Data System (ADS)

Buhl, Margaret Linn

The electronic properties of trinuclear iron, tetranuclear iron butterfly, iron-cobalt, and iron-copper clusters have been studied experimentally at 78K by the Mossbauer effect and theoretically by Fenske-Hall molecular orbital calculations. The Mossbauer effect isomer shift is very sensitive to the differences in the iron s-electron densities in these clusters and, as expected, decreases as the sum of the iron 4s Mulliken population and the Clementi and Raimondi effective nuclear charge increases. The molecular orbital wave functions and the Mulliken atomic charges are used to calculate the electric field gradient at the metal nuclei and the iron Mossbauer effect quadrupole splittings. The valence contribution was found to be the major component of the electric field gradient in all the clusters studied. In general the calculated value of Delta E_ {Q} is larger than the observed value, as a result of neglect of the valence Sternheimer factor, R. The metal charge depends upon its electronegativity and upon the nature of its Lewis base ligands. The carbonyl ligand carbon charge becomes more positive as the metal electronegativity increases. The oxygen charge becomes more negative as the anionic cluster charge increases, and in so doing, yields the maximum anionic charge separation. The electronic properties of the terminal carbonyl ligands are similar to those of carbon monoxide, whereas the electronic properties of the bridging carbonyl ligands are similar to those of the carbonyl group found in aldehydes and ketones.

Nanoscale alloys and core-shell materials: Model predictions of the nanostructure and mechanical properties

NASA Astrophysics Data System (ADS)

Zhurkin, E. E.; van Hoof, T.; Hou, M.

2007-06-01

Atomic scale modeling methods are used to investigate the relationship between the properties of clusters of nanometer size and the materials that can be synthesized by assembling them. The examples of very different bimetallic systems are used. The first one is the Ni3Al ordered alloy and the second is the AgCo core-shell system. While the Ni3Al cluster assembled materials modeling is already reported in our previous work, here we focus on the prediction of new materials synthesized by low energy deposition and accumulation of AgCo clusters. It is found that the core-shell structure is preserved by deposition with energies typical of low energy cluster beam deposition, although deposition may induce substantial cluster deformation. In contrast with Ni3Al deposited cluster assemblies, no grain boundary between clusters survives deposition and the silver shells merge into a noncrystalline system with a layered structure, in which the fcc Co grains are embedded. To our knowledge, such a material has not yet been synthesized experimentally. Mechanical properties are discussed by confronting the behaviors of Ni3Al and AgCo under the effect of a uniaxial load. To this end, a molecular dynamics scheme is established in view of circumventing rate effects inherent to short term modeling and thereby allowing to examine large plastic deformation mechanisms. Although the mechanisms are different, large plastic deformations are found to improve the elastic properties of both the Ni3Al and AgCo systems by stabilizing their nanostructure. Beyond this improvement, when the load is further increased, the Ni3Al system displays reduced ductility while the AgCo system is superplastic. The superplasticity is explained by the fact that the layered structure of the Ag system is not modified by the deformation. Some coalescence of the Co grains is identified as a geometrical effect and is suggested to be a limiting factor to superplasticity.

The Evolution of the Cluster X-ray Scaling Relations in the Wide Angle ROSAT Pointed Survey Sample at 0.6 < z < 1.0

NASA Technical Reports Server (NTRS)

Maughan, B. J.; Jones, L. R.; Ebeling, H.; Scharf, C.

2006-01-01

The X-ray properties of a sample of 11 high-redshift (0.6 < z < 1 .O) clusters observed with Chardm and/or XMM-Newton are used to investigate the evolution of the cluster scaling relations. The observed evolution in the normalization of the L-T, M-T, M(sub 2)-T and M-L relations is consistent with simple self-similar predictions, in which the properties of clusters reflect the properties of the Universe at their redshift of observation. Under the assumption that the model of self-similar evolution is correct and that the local systems formed via a single spherical collapse, the high-redshift L-T relation is consistent with the high-z clusters having virialized at a significantly higher redshift than the local systems. The data are also consistent with the more realistic scenario of clusters forming via the continuous accretion of material. The slope of the L-T relation at high redshift (B = 3.32 +/- 0.37) is consistent with the local relation, and significantly steeper than the self-similar prediction of B = 2. This suggests that the same non-gravitational processes are responsible for steepening the local and high-z relations, possibly occurring universally at z is approximately greater than 1 or in the early stages of the cluster formation, prior to their observation. The properties of the intracluster medium at high redshift are found to be similar to those in the local Universe. The mean surface-brightness profile slope for the sample is Beta = 0.66 +/- 0.05, the mean gas mass fractions within R(sub 2500(z)) and R(200(z)) are 0.069 +/- 0.012 and 0.11 +/- 0.02, respectively, and the mean metallicity of the sample is 0.28 +/- 0.11 Z(sub solar).

A comprehensive study of catalytic, morphological and electronic properties of ligand-protected gold nanoclusters using XPS, STM, XAFS, and TPD techniques

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Qiyuan; Cen, Jiajie; Zhao, Yue

Ultra-small gold nanoclusters were synthesized via a ligand exchange method and deposited onto different TiO2 supports to study their properties. STM imaging revealed that the as-synthesized gold nanoclusters had 2-D morphology consisting of monolayers of gold atoms. In conclusion, subsequent XPS, XAFS, and CO oxidation TPD results indicated that heat treatments of gold clusters at different temperatures significantly altered their electronic and catalytic properties due to ligand deprotection and cluster agglomeration.

A comprehensive study of catalytic, morphological and electronic properties of ligand-protected gold nanoclusters using XPS, STM, XAFS, and TPD techniques

DOE PAGES

Wu, Qiyuan; Cen, Jiajie; Zhao, Yue; ...

2017-12-08

Ultra-small gold nanoclusters were synthesized via a ligand exchange method and deposited onto different TiO2 supports to study their properties. STM imaging revealed that the as-synthesized gold nanoclusters had 2-D morphology consisting of monolayers of gold atoms. In conclusion, subsequent XPS, XAFS, and CO oxidation TPD results indicated that heat treatments of gold clusters at different temperatures significantly altered their electronic and catalytic properties due to ligand deprotection and cluster agglomeration.

Charging and hybridization in the finite cluster model

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Bagus, P. S.; Nelin, C. J.

1984-01-01

Cluster wavefunctions which have appropriate hybridization and polarization lead to reasonable properties for the interaction of an adsorbate with a solid surface. However, for Al clusters, it was found that the atomic change distribution is not uniform. The finite cluster size leads to changes not representative for an extended system. This effect appears to be dependent on the particular materials being studied; it does not occur in all cases.

Clustering Scientific Publications Based on Citation Relations: A Systematic Comparison of Different Methods.

PubMed

Šubelj, Lovro; van Eck, Nees Jan; Waltman, Ludo

2016-01-01

Clustering methods are applied regularly in the bibliometric literature to identify research areas or scientific fields. These methods are for instance used to group publications into clusters based on their relations in a citation network. In the network science literature, many clustering methods, often referred to as graph partitioning or community detection techniques, have been developed. Focusing on the problem of clustering the publications in a citation network, we present a systematic comparison of the performance of a large number of these clustering methods. Using a number of different citation networks, some of them relatively small and others very large, we extensively study the statistical properties of the results provided by different methods. In addition, we also carry out an expert-based assessment of the results produced by different methods. The expert-based assessment focuses on publications in the field of scientometrics. Our findings seem to indicate that there is a trade-off between different properties that may be considered desirable for a good clustering of publications. Overall, map equation methods appear to perform best in our analysis, suggesting that these methods deserve more attention from the bibliometric community.

Clustering Scientific Publications Based on Citation Relations: A Systematic Comparison of Different Methods

PubMed Central

Šubelj, Lovro; van Eck, Nees Jan; Waltman, Ludo

2016-01-01

Clustering methods are applied regularly in the bibliometric literature to identify research areas or scientific fields. These methods are for instance used to group publications into clusters based on their relations in a citation network. In the network science literature, many clustering methods, often referred to as graph partitioning or community detection techniques, have been developed. Focusing on the problem of clustering the publications in a citation network, we present a systematic comparison of the performance of a large number of these clustering methods. Using a number of different citation networks, some of them relatively small and others very large, we extensively study the statistical properties of the results provided by different methods. In addition, we also carry out an expert-based assessment of the results produced by different methods. The expert-based assessment focuses on publications in the field of scientometrics. Our findings seem to indicate that there is a trade-off between different properties that may be considered desirable for a good clustering of publications. Overall, map equation methods appear to perform best in our analysis, suggesting that these methods deserve more attention from the bibliometric community. PMID:27124610