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At least 1,099 records · Page 61

Non-Traditional Supercomputing

The High-Performance Computing of today is much different than the supercomputing resources a few decades ago. The supercomputers of the past were huge complexes of hundreds of interconnected computers that had large teams of specialists to keep them running. Today, while supercomputers like Summit (the world's most powerful supercomputer as of June 2018, installed at Oak Ridge National Laboratory) are still in high demand for extremely fast computational power (over 200,000 trillion calculations per second, or 200 petaflops), researchers at Sandia now have access to non-traditional computing resources in the way of very powerful graphics processing units (GPUs). These GPU systems have enabled an entirely new avenue of exploration for Sandia, allowing researchers to further tackle problems in energy, advanced materials, artificial intelligence, and nuclear weapons. Many teams at Sandia utilize these GPU clusters to build models through the use of machine learning. These models are faster representations of their code-driven counterparts and can often be leveraged from the exascale computing resources of traditionally larger systems with huge boosts in performance. We highlight two resources for these smaller systems: the team that builds the hardware, and the team that researches and builds the machine learning algorithms.

97 MATHEMATICS AND COMPUTING↗

Robust Dark Energy Constraints with the Dark Energy Spectroscopic Survey (Final Technical Report)

This project developed and applied advanced theoretical, computational, and data-analysis methodologies to extract robust and precise cosmological constraints from the Dark Energy Spectroscopic Instrument (DESI). The work focused on maximizing the scientific return of DESI through optimized survey strategy, novel higher-order clustering statistics, improved modeling of small-scale structure, and rigorous mitigation of observational systematics. Over the award period, the project made substantial contributions to DESI science planning, produced new methods for bispectrum and three-point correlation function analyses, advanced constraints on primordial non-Gaussianity, and delivered widely used software tools. The project also played a major role in training graduate students and a postdoctoral researcher who contributed directly to DESI key projects. The results have significantly enhanced the cosmological reach of DESI and provide a strong foundation for future surveys such as DESI-II and Stage-V experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

The observation of damage regions produced by neutron irradiation in lithium-doped silicon solar cells.

Study regions of lattice disorder produced in lithium-doped float-zone melted n/p-type silicon solar cells by irradiation with monoenergetic neutrons at doses between 10 to the 10th and 10 to the 13th per cu cm. The defect regions were revealed by chemically etching the surface of the solar cells and by observing carbon replicas in an electron microscope. It was found that the defect density increased with increasing irradiation dose and increased lithium content, whereas the average defect diameter was found to decrease. From thermal annealing experiments it was found that in the lithium-doped material the defect structure was stable at temperatures between 300 and 1200 K. This was found to be in contrast to the undoped material where at the lowest doses considerable annealing was observed to occur. These results are discussed in terms of the theoretical predictions and models of defect clusters proposed by Gossick (1959) and Crawford and Cleland (1959).

Ghosh, S.↗

Utility of correlation techniques in gravity and magnetic interpretation

Two methods of quantitative combined analysis, internal correspondence and clustering, are presented. Model studies are used to illustrate implementation and interpretation procedures of these methods, particularly internal correspondence. Analysis of the results of applying these methods to data from the midcontinent and a transcontinental profile show they can be useful in identifying crustal provinces, providing information on horizontal and vertical variations of physical properties over province size zones, validating long wave-length anomalies, and isolating geomagnetic field removal problems. Thus, these techniques are useful in considering regional data acquired by satellites.

Chandler, V. W.↗

LANDSAT land cover analysis completed for CIRSS/San Bernardino County project

The LANDSAT analysis carried out as part of Ames Research Center's San Bernardino County Project, one of four projects sponsored by NASA as part of the California Integrated Remote Sensing System (CIRSS) effort for generating and utilizing digital geographic data bases, is described. Topics explored include use of data-base modeling with spectral cluster data to improve LANDSAT data classification, and quantitative evaluation of several change techniques. Both 1976 and 1979 LANDSAT data were used in the project.

Likens, W.↗

Ostwald ripening theory

The Ostwald-ripening theory is deduced and discussed starting from the fundamental principles such as Ising model concept, Mayer cluster expansion, Langer condensation point theory, Ginzburg-Landau free energy, Stillinger cutoff-pair potential, LSW-theory and MLSW-theory. Mathematical intricacies are reduced to an understanding version. Comparison of selected works, from 1949 to 1984, on solution of diffusion equation with and without sink/sources term(s) is presented. Kahlweit's 1980 work and Marqusee-Ross' 1954 work are more emphasized. Odijk and Lekkerkerker's 1985 work on rodlike macromolecules is introduced in order to simulate interested investigators.

Baird, J. K.↗

Higher order correlations of IRAS galaxies

The higher order irreducible angular correlation functions are derived up to the eight-point function, for a sample of 4654 IRAS galaxies, flux-limited at 1.2 Jy in the 60 microns band. The correlations are generally found to be somewhat weaker than those for the optically selected galaxies, consistent with the visual impression of looser clusters in the IRAS sample. It is found that the N-point correlation functions can be expressed as the symmetric sum of products of N - 1 two-point functions, although the correlations above the four-point function are consistent with zero. The coefficients are consistent with the hierarchical clustering scenario as modeled by Hamilton and by Schaeffer.

Meiksin, Avery↗

X ray opacity in cluster cooling flows

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.

Wise, Michael W.↗

Tests of two convection theories for red giant and red supergiant envelopes

Two theories of stellar envelope convection are considered here in the context of red giants and red supergiants of intermediate to high mass: Boehm-Vitense's standard mixing-length theory (MLT) and Canuto & Mazzitelli's new theory incorporating the full spectrum of turbulence (FST). Both theories assume incompressible convection. Two formulations of the convective mixing length are also evaluated: l proportional to the local pressure scale height (H(sub P)) and l proportional to the distance from the upper boundary of the convection zone (z). Applications to test both theories are made by calculating stellar evolutionary sequences into the red zone (z). Applications to test both theories are made by calculating stellar evolutionary sequences into the red phase of core helium burning. Since the theoretically predicted effective temperatures for cool stars are known to be sensitive to the assigned value of the mixing length, this quantity has been individually calibrated for each evolutionary sequence. The calibration is done in a composite Hertzsprung-Russell diagram for the red giant and red supergiant members of well-observed Galactic open clusters. The MLT model requires the constant of proportionality for the convective mixing length to vary by a small but statistically significant amount with stellar mass, whereas the FST model succeeds in all cases with the mixing lenghth simply set equal to z. The structure of the deep stellar interior, however, remains very nearly unaffected by the choices of convection theory and mixing lenghth. Inside the convective envelope itself, a density inversion always occurs, but is somewhat smaller for the convectively more efficient MLT model. On physical grounds the FST model is preferable, and seems to alleviate the problem of finding the proper mixing length.

Stothers, Richard B.↗

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↗

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↗

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↗