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At least 1,207 records · Page 67

The Angular Power Spectrum of BATSE 3B Gamma-Ray Bursts

We compute the angular power spectrum C(sub l) from the BATSE 3B catalog of 1122 gamma-ray bursts and find no evidence for clustering on any scale. These constraints bridge the entire range from small scales (which probe source clustering and burst repetition) to the largest scales (which constrain possible anisotropics from the Galactic halo or from nearby cosmological large-scale structures). We develop an analysis technique that takes the angular position errors into account. For specific clustering or repetition models, strong upper limits can be obtained down to scales l approx. equal to 30, corresponding to a couple of degrees on the sky. The minimum-variance burst weighting that we employ is visualized graphically as an all-sky map in which each burst is smeared out by an amount corresponding to its position uncertainty. We also present separate bandpass-filtered sky maps for the quadrupole term and for the multipole ranges l = 3-10 and l = 11-30, so that the fluctuations on different angular scales can be inspected separately for visual features such as localized 'hot spots' or structures aligned with the Galactic plane. These filtered maps reveal no apparent deviations from isotropy.

Tegmark, Max↗

Klonos: A Similarity Analysis Based Tool for Software Porting

The Klonos is a compiler-based tool that can help users for scientific application porting. The tool is based on the similarity analysis with the help of the OpenUH compiler (a branch of Open64 compiler). This tool combines syntactic and cost-model-provided metrics clusters, which aggregate similar subroutines that can be ported similarity. The generated porting plan, which allows programmers and compilers to reuse porting experience as much as possible during the porting process.

and Oscar Hernandez, Wei Ding↗

Predicting Water Activity for Complex Wastes with Solvation Cluster Equilibria (SCE) - 12042

Predicting an electrolyte mixture's water activity, i.e. the ratio of water vapor pressure over a solution with that of pure water, in principle reveals both boiling point and solubilities for that mixture. Better predictions of these properties helps support the ongoing missions to concentrate complex nuclear waste mixtures in order to conserve tank space and improved predictions of water activity will help. A new approach for predicting water activity, the solvation cluster equilibria (SCE) model, uses pure electrolyte water activities to predict water activity for a complex mixture of those electrolytes. An SCE function based on electrolyte hydration free energy and a standard Debye- Hueckel (DH) charge compression fits each pure electrolyte's water activity with three parameters. Given these pure electrolyte water activities, the SCE predicts any mixture water activity over a large range of concentration with an additional parameter for each mixture vector, the multinarity. In contrast to ionic strength, which scales with concentration, multinarity is related to the relative proportion of electrolytes in a mixture and can either increase or decrease the water activity prediction over a broad range of concentration for that mixture. The SCE model predicts water activity for complex electrolyte mixtures based on the water activities of pure electrolytes. Three parameter SCE functions fit the water activities of pure electrolytes and along with a single multinarity parameter for each mixture vector then predict the mixture water activity. Predictions of water activity can in principle predict solution electrolyte activity and this relationship will be explored in the future. Predicting electrolyte activities for complex mixtures provides a means of determining solubilities for each electrolyte. Although there are a number of reports [9, 10, 11] of water activity models for pure and binary mixtures of electrolytes, none of them compare measured versus calculated water activity for more complex mixtures. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Accelerated Ion Irradiation for Emulation of In-reactor Radiation Damage

Reactor core materials in both fast reactors and LWRs granted life extension must withstand irradiation to high doses at high temperature. Ferritic-martensitic (F-M) alloys are attractive candidates for structural components and fuel cladding in fast and thermal reactors, and high chromium and high nickel-containing austenitic steels are potential replacement alloys for LWR core materials. To reach high doses, self-ion irradiation is conducted with simultaneous He injection into both F-M and austenitic alloys, accompanied by reactor irradiations conducted in the BOR-60 fast reactor to assess the capability of ion irradiation to emulate the evolution of microstructure and mechanical properties in reactor. Computational models for defect cluster evolution are being developed and benchmarked against experimental data to ultimately provide predictive capability for the response of both microstructure (loops, voids, precipitates, etc.), and mechanical properties (hardening, ductility, slip behavior) to irradiation. A research program is aimed at understanding how to emulate neutron irradiation using ion irradiation. Results to date have been focused on microstructure and properties of ion irradiated alloys T91, 800H and Fe21Ce32Ni. Data from single ion irradiations are thus far in good agreement with that expected based on previous ion and neutron irradiation data. Dual ion irradiations and neutron irradiated samples are being evaluated and these will be the focus of future work. (authors)

36 MATERIALS SCIENCE↗

Superhydrophobic Array Devices for the Enhanced Formation of 3D Cancer Models

During the metastatic cascade, cancer cells travel through the bloodstream as circulating tumor cells (CTCs) to a secondary site. Clustered CTCs have greater shear stress and treatment resistance, yet their biology remains poorly understood. We therefore engineered a tunable superhydrophobic array device (SHArD). The SHArD-C was applied to culture a clinically relevant model of CTC clusters. Using our device, we cultured a model of cancer cell aggregates of various sizes with immortalized cancer cell lines. These exhibited higher E-cadherin expression and are significantly more capable of surviving high fluid shear stress-related forces compared to single cells and model clusters grown using the control method, helping to explain why clustering may provide a metastatic advantage. Additionally, the SHArD-S, when compared with the AggreWell 800 method, provides a more consistent spheroid-forming device culturing reproducible sizes of spheroids for multiple cancer cell lines. Overall, we designed, fabricated, and validated an easily tunable engineered device which grows physiologically relevant three-dimensional (3D) cancer models containing tens to thousands of cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Assessing the distinguishable cluster approximation based on the triple bond-breaking in the nitrogen molecule

Obtaining the correct potential energy curves for the dissociation of multiple bonds is a challenging problem for ab initio methods which are affected by the choice of a spin-restricted reference function. Coupled cluster (CC) methods such as CCSD (coupled cluster singles and doubles model) and CCSD(T) (CCSD + perturbative triples) correctly predict the geometry and properties at equilibrium but the process of bond dissociation, particularly when more than one bond is simultaneously broken, is much more complicated. New modifications of CC theory suggest that the deleterious role of the reference function can be diminished, provided a particular subset of terms is retained in the CC equations. The Distinguishable Cluster (DC) approach of Kats and Manby [J. Chem. Phys. 139, 021102 (2013)], seemingly overcomes the deficiencies for some bond-dissociation problems and might be of use in quasi-degenerate situations in general. DC along with other approximate coupled cluster methods such as ACCD (approximate coupled cluster doubles), ACP-D45, ACP-D14, 2CC, and pCCSD(α, β) (all defined in text) falls under a category of methods that are basically obtained by the deletion of some quadratic terms in the double excitation amplitude equation for CCD/CCSD (coupled cluster doubles model/coupled cluster singles and doubles model). Here these approximate methods, particularly those based on the DC approach, are studied in detail for the nitrogen molecule bond-breaking. The N{sub 2} problem is further addressed with conventional single reference methods but based on spatial symmetry-broken restricted Hartree–Fock (HF) solutions to assess the use of these references for correlated calculations in the situation where CC methods using fully symmetry adapted SCF solutions fail. The distinguishable cluster method is generalized: 1) to different orbitals for different spins (unrestricted HF based DCD and DCSD), 2) by adding triples correction perturbatively (DCSD(T)) and iteratively (DCSDT-n), and 3) via an excited state approximation through the equation of motion (EOM) approach (EOM-DCD, EOM-DCSD). The EOM-CC method is used to identify lower-energy CC solutions to overcome singularities in the CC potential energy curves. It is also shown that UHF based CC and DC methods behave very similarly in bond-breaking of N{sub 2}, and that using spatially broken but spin preserving SCF references makes the CCSD solutions better than those for DCSD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Consequences of dynamical disruption and mass segregation for the binary frequencies of star clusters

The massive (13,000-26,000 M {sub ☉}) and young (15-30 Myr) Large Magellanic Cloud star cluster NGC 1818 reveals an unexpected increasing binary frequency with radius for F-type stars (1.3-2.2 M {sub ☉}). This is in contrast to many older star clusters that show a decreasing binary frequency with radius. We study this phenomenon with sophisticated N-body modeling, exploring a range of initial conditions, from smooth virialized density distributions to highly substructured and collapsing configurations. We find that many of these models can reproduce the cluster's observed properties, although with a modest preference for substructured initial conditions. Our models produce the observed radial trend in binary frequency through disruption of soft binaries (with semi-major axes, a ≳ 3000 AU), on approximately a crossing time (∼5.4 Myr), preferentially in the cluster core. Mass segregation subsequently causes the binaries to sink toward the core. After roughly one initial half-mass relaxation time (t {sub rh}(0) ∼ 340 Myr) the radial binary frequency distribution becomes bimodal, the innermost binaries having already segregated toward the core, leaving a minimum in the radial binary frequency distribution that marches outward with time. After 4-6 t {sub rh}(0), the rising distribution in the halo disappears, leaving a radial distribution that rises only toward the core. Thus, both a radial binary frequency distribution that falls toward the core (as observed for NGC 1818) and one that rises toward the core (as for older star clusters) can arise naturally from the same evolutionary sequence owing to binary disruption and mass segregation in rich star clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

INSIGHTS INTO PRE-ENRICHMENT OF STAR CLUSTERS AND SELF-ENRICHMENT OF DWARF GALAXIES FROM THEIR INTRINSIC METALLICITY DISPERSIONS

Star clusters are known to have smaller intrinsic metallicity spreads than dwarf galaxies due to their shorter star formation timescales. Here we use individual spectroscopic [Fe/H] measurements of stars in 19 Local Group dwarf galaxies, 13 Galactic open clusters, and 49 globular clusters to show that star cluster and dwarf galaxy linear metallicity distributions are binomial in form, with all objects showing strong correlations between their mean linear metallicity Z-bar and intrinsic spread in metallicity {sigma}(Z){sup 2}. A plot of {sigma}(Z){sup 2} versus Z-bar shows that the correlated relationships are offset for the dwarf galaxies from the star clusters. The common binomial nature of these linear metallicity distributions can be explained with a simple inhomogeneous chemical evolution model, where the star cluster and dwarf galaxy behavior in the {sigma}(Z){sup 2}- Z-bar diagram is reproduced in terms of the number of enrichment events, covering fraction, and intrinsic size of the enriched regions. The inhomogeneity of the self-enrichment sets the slope for the observed dwarf galaxy {sigma}(Z){sup 2}- Z-bar correlation. The offset of the star cluster sequence from that of the dwarf galaxies is due to pre-enrichment, and the slope of the star cluster sequence represents the remnant signature of the self-enriched history of their host galaxies. The offset can be used to separate star clusters from dwarf galaxies without a priori knowledge of their luminosity or dynamical mass. The application of the inhomogeneous model to the {sigma}(Z){sup 2}- Z-bar relationship provides a numerical formalism to connect the self-enrichment and pre-enrichment between star clusters and dwarf galaxies using physically motivated chemical enrichment parameters. Therefore we suggest that the {sigma}(Z){sup 2}- Z-bar relationship can provide insight into what drives the efficiency of star formation and chemical evolution in galaxies, and is an important prediction for galaxy simulation models to reproduce.

79 ASTRONOMY AND ASTROPHYSICS↗

Molecular dynamics simulations of zinc oxide solubility: From bulk down to nanoparticles

The solubility of metal oxides is one of the key descriptors for the evaluation of their potential toxic effects, both in the bulk form and in nanoparticulated aggregates. Current work presents a new methodology for the in silico assessment of the solubility of metal oxides, which is demonstrated using a well-studied system, ZnO. The calculation of the solubility is based on statistical thermodynamics tools combined with Density Functional Tight Binding theory for the evaluation of the free energy exchange during the dissolution process. Models of small ZnO clusters are used for describing the final dissolved material, since the complete ionic dissolution of ZnO is hindered by the formation of O2- anions in solution, which are highly unstable. Results show very good agreement between the computed solubility values and experimental data for ZnO bulk, up to 0.5 mg·L-1 and equivalents of 50 g·L-1 for the free Zn2+ cation in solution. However, the reference model for solid nanoparticles formed by free space nanoparticles can only give a limited quantitative solubility evaluation for ZnO nanoparticles.

DFTB modelling↗

TRENDS IN DWARF EARLY-TYPE KINEMATICS WITH CLUSTER-CENTRIC RADIUS DRIVEN BY TIDAL STIRRING

We model the dynamics of dwarf early-type galaxies in the Virgo cluster when subject to a variety of environmental processes. We focus on how these processes imprint trends in the dynamical state (rotational versus pressure support as measured by the λ{sub Re/2}{sup ∗} statistic) with projected distance from the cluster center, and compare these results to observational estimates. We find a large scatter in the gradient of λ{sub Re/2}{sup ∗} with projected radius. A statistical analysis shows that models with no environmental effects produce gradients as steep as those observed in none of the 100 cluster realizations we consider, while in a model incorporating tidal stirring by the cluster potential 34% of realizations produce gradients as steep as that observed. Our results suggest that tidal stirring may be the cause of the observed radial dependence of dwarf early-type dynamics in galaxy clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

Water-Gas Shift Activity of Atomically Dispersed Cationic Platinum versus Metallic Platinum Clusters on Titania Supports

Atomically dispersed supported metal catalysts offer unique opportunities for designing highly selective catalysts and maximizing the utility of precious metals that have potential applications in a wide variety of industrial chemical reactions. While substantial advances in understanding the origin of the activity of such highly dispersed metal catalysts have been made for a few chemical reactions, the reaction mechanisms and the nature of the active site—small metal clusters versus single atoms—are still highly debated. Using a combination of density functional theory and microkinetic modeling, we confirm that a positively charged single Pt atom on TiO 2 (110) can exhibit a very high low-temperature activity for the water-gas shift reaction (TOF > 0.1 s –1 at 473 K). A comparison of these findings with our work on TiO 2 -supported Pt cluster models provides clear evidence that different active sites are responsible for the experimentally observed activity at low and high temperatures. Lastly, we explain why contradictory experimental conclusions have been reported.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Parallelized traveling cluster approximation to study numerically spin-fermion models on large lattices

Lattice spin-fermion models are quite important to study correlated systems where quantum dynamics allows for a separation between slow and fast degrees of freedom. The fast degrees of freedom are treated quantum mechanically while the slow variables, generically referred to as the “spins,” are treated classically. At present, exact diagonalization coupled with classical Monte Carlo (ED + MC) is extensively used to solve numerically a general class of lattice spin-fermion problems. In this common setup, the classical variables (spins) are treated via the standard MC method while the fermion problem is solved by exact diagonalization. The “traveling cluster approximation” (TCA) is a real space variant of the ED + MC method that allows to solve spin-fermion problems on lattice sizes with up to 10 3 sites. In this paper, we present a novel reorganization of the TCA algorithm in a manner that can be efficiently parallelized. Finally, this allows us to solve generic spin-fermion models easily on 10 4 lattice sites and with some effort on 10 5 lattice sites, representing the record lattice sizes studied for this family of models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

ON THE ROAD TO MORE REALISTIC GALAXY CLUSTER SIMULATIONS: THE EFFECTS OF RADIATIVE COOLING AND THERMAL FEEDBACK PRESCRIPTIONS ON THE OBSERVATIONAL PROPERTIES OF SIMULATED GALAXY CLUSTERS

Flux-limited X-ray surveys of galaxy clusters show that clusters come in two roughly equally proportioned varieties: 'cool core' clusters (CCs) and non-'cool core' clusters (NCCs). In previous work, we have demonstrated using cosmological N-body + Eulerian hydrodynamic simulations that NCCs are often consistent with early major merger events that destroy embryonic CCs. In this paper we extend those results and conduct a series of simulations using different methods of gas cooling and of energy and metal feedback from supernovae, where we attempt to produce a population of clusters with realistic central cooling times, entropies, and temperatures. We find that the use of metallicity-dependent gas cooling is essential to prevent early overcooling, and that adjusting the amount of energy and metal feedback can have a significant impact on observable X-ray quantities of the gas. We are able to produce clusters with more realistic central observable quantities than have previously been attained. However, there are still significant discrepancies between the simulated clusters and observations, which indicates that a different approach to simulating galaxies in clusters is needed. We conclude by looking toward a promising subgrid method of modeling galaxy feedback in clusters that may help to ameliorate the discrepancies between simulations and observations.

79 ASTRONOMY AND ASTROPHYSICS↗

The initial mass function in HII galaxies

Observation of a large sample of HII galaxies shows that the emission line ratios of the youngest objects change systematically with gaseous oxygen abundance, which was interpreted as resulting from changes in the initial mass function (IMF) of the ionizing cluster. Comparison with cluster/nebula models shows that both the slope and the upper mass limit of the cluster IMF vary with abundance. In HII galaxies with oxygen abundance about 1/10 that of Orion, the IMF for massive stars must have a slope which is about a factor of 2 smaller than in the Solar Neighborhood.

Campbell, Alison W.↗

Modeling active galactic nucleus feedback in cool-core clusters: The balance between heating and cooling

We study the long-term evolution of an idealized cool-core galaxy cluster under the influence of momentum-driven active galactic nucleus (AGN) feedback using three-dimensional high-resolution (60 pc) adaptive mesh refinement simulations. The feedback is modeled with a pair of precessing jets whose power is calculated based on the accretion rate of the cold gas surrounding the supermassive black hole (SMBH). The intracluster medium first cools into clumps along the propagation direction of the jets. As the jet power increases, gas condensation occurs isotropically, forming spatially extended structures that resemble the observed Hα filaments in Perseus and many other cool-core clusters. Jet heating elevates the gas entropy, halting clump formation. The cold gas that is not accreted onto the SMBH settles into a rotating disk of ∼10{sup 11} M {sub ☉}. The hot gas cools directly onto the disk while the SMBH accretes from its innermost region, powering the AGN that maintains a thermally balanced state for a few Gyr. The mass cooling rate averaged over 7 Gyr is ∼30 M {sub ☉} yr{sup –1}, an order of magnitude lower than the classic cooling flow value. Medium resolution simulations produce similar results, while in low resolution runs, the cluster experiences cycles of gas condensation and AGN outbursts. Owing to its self-regulating mechanism, AGN feedback can successfully balance cooling with a wide range of model parameters. Our model also produces cold structures in early stages that are in good agreement with the observations. However, the long-lived massive cold disk is unrealistic, suggesting that additional physical processes are still needed.

79 ASTRONOMY AND ASTROPHYSICS↗

THE MATRYOSHKA RUN. II. TIME-DEPENDENT TURBULENCE STATISTICS, STOCHASTIC PARTICLE ACCELERATION, AND MICROPHYSICS IMPACT IN A MASSIVE GALAXY CLUSTER

We use the Matryoshka run to study the time-dependent statistics of structure-formation-driven turbulence in the intracluster medium of a 10{sup 15} M {sub ☉} galaxy cluster. We investigate the turbulent cascade in the inner megaparsec for both compressional and incompressible velocity components. The flow maintains approximate conditions of fully developed turbulence, with departures thereof settling in about an eddy-turnover time. Turbulent velocity dispersion remains above 700 km s{sup –1} even at low mass accretion rate, with the fraction of compressional energy between 10% and 40%. The normalization and the slope of the compressional turbulence are susceptible to large variations on short timescales, unlike the incompressible counterpart. A major merger occurs around redshift z ≅ 0 and is accompanied by a long period of enhanced turbulence, ascribed to temporal clustering of mass accretion related to spatial clustering of matter. We test models of stochastic acceleration by compressional modes for the origin of diffuse radio emission in galaxy clusters. The turbulence simulation model constrains an important unknown of this complex problem and brings forth its dependence on the elusive microphysics of the intracluster plasma. In particular, the specifics of the plasma collisionality and the dissipation physics of weak shocks affect the cascade of compressional modes with strong impact on the acceleration rates. In this context radio halos emerge as complex phenomena in which a hierarchy of processes acting on progressively smaller scales are at work. Stochastic acceleration by compressional modes implies statistical correlation of radio power and spectral index with merging cores distance, both testable in principle with radio surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

Characterization of atomic-level structure in Fe-based amorphous and nanocrystalline alloy by experimental and modeling methods

The atomic structure of Fe{sub 70}Nb{sub 10}B{sub 20} alloy in “as-cast” state and after annealing was investigated using high-energy X-ray diffraction (XRD), Mössbauer spectroscopy (MS) and high resolution transmission electron microscopy (HRTEM). The HRTEM observations allowed to indicate some medium-range order (MRO) regions about 2 nm in size and formation of some kinds of short-range order (SRO) structures represented by atomic clusters with diameter ca. 0.5 nm. The Reverse Monte Carlo (RMC) method basing on the results of XRD measurements was used in modeling the atomic structure of Fe-based alloy. The structural model was described by peak values of partial pair correlation functions and coordination numbers determined by Mössbauer spectroscopy investigations. The three-dimensional configuration box of atoms was obtained from the RMC simulation and the representative Fe-centered clusters were taken from the calculated structure. According to the Gonser et al. approach, the measured spectra of alloy studied were decomposed into 5 subspectra representing average Fe–Fe coordination numbers. Basing on the results of disaccommodation of magnetic permeability, which is sensitive to the short order of the random packing of atoms, it was stated that an occurrence of free volume is not detected after nanocrystallization process. - Highlights: • Atomic cluster model of amorphous structure was proposed for studied glassy alloy. • Short range order (ca. 0.5 nm) regions interpreted as clusters were identified by HREM. • Clusters correspond to coordination numbers (N = 4,6,8,9) calculated by using Gonser approach. • Medium-range order (ca. 2 nm) could be referred to few atomic clusters. • SRO regions are able to grow up as nuclei of crystalline bcc Fe and iron borides. • Crystalline particles have spherical morphology with an average diameter of 20 nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

K{sub s} -BAND LUMINOSITY EVOLUTION OF THE ASYMPTOTIC GIANT BRANCH POPULATION BASED ON STAR CLUSTERS IN THE LARGE MAGELLANIC CLOUD

We present a study of K{sub s} -band luminosity evolution of the asymptotic giant branch (AGB) population in simple stellar systems using star clusters in the Large Magellanic Cloud (LMC). We determine physical parameters of LMC star clusters including center coordinates, radii, and foreground reddenings. Ages of 83 star clusters are derived from isochrone fitting with the Padova models, and those of 19 star clusters are taken from the literature. The AGB stars in 102 star clusters with log(age) = 7.3-9.5 are selected using near-infrared color-magnitude diagrams based on Two Micron All Sky Survey photometry. Then we obtain the K{sub s} -band luminosity fraction of AGB stars in these star clusters as a function of ages. The K{sub s} -band luminosity fraction of AGB stars increases, on average, as age increases from log(age) ∼ 8.0, reaching a maximum at log(age) ∼ 8.5, and it decreases thereafter. There is a large scatter in the AGB luminosity fraction for given ages, which is mainly due to stochastic effects. We discuss this result in comparison with five simple stellar population models. The maximum K{sub s} -band AGB luminosity fraction for bright clusters is reproduced by the models that expect the value of 0.7-0.8 at log(age) = 8.5-8.7. We discuss the implication of our results with regard to the study of size and mass evolution of galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗