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At least 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

THE SYSTEMATIC ERROR TEST FOR PSF CORRECTION IN WEAK GRAVITATIONAL LENSING SHEAR MEASUREMENT BY THE ERA METHOD BY IDEALIZING PSF

We improve the ellipticity of re-smeared artificial image (ERA) method of point-spread function (PSF) correction in a weak lensing shear analysis in order to treat the realistic shape of galaxies and the PSF. This is done by re-smearing the PSF and the observed galaxy image using a re-smearing function (RSF) and allows us to use a new PSF with a simple shape and to correct the PSF effect without any approximations or assumptions. We perform a numerical test to show that the method applied for galaxies and PSF with some complicated shapes can correct the PSF effect with a systematic error of less than 0.1%. We also apply the ERA method for real data of the Abell 1689 cluster to confirm that it is able to detect the systematic weak lensing shear pattern. The ERA method requires less than 0.1 or 1 s to correct the PSF for each object in a numerical test and a real data analysis, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2000

A Detailed Investigation into the Use of Planetary Nebulae as Standard Candles

The program's goal was to understand the physics underlying the [O III] (lambda)5007 planetary nebula luminosity function (PNLF) and evaluate its accuracy as an extragalactic distance indicator. Work under the grant concentrated in two areas. The first major goal was to extensively test the PNLF method to find its limits. We did this performing yet another internal test of the method in the core galaxies of the Fornax Cluster, performing external comparisons of PNLF distances with distances derived from Cepheids and the Surface Brightness Fluctuation method (SBF), and, in general, examining the PNLF in as many different galactic environments as possible, including the disks of late-type spirals. Because of the difficulty distinguishing planetary nebulae (PNe) from H II regions, and because spiral galaxies have uneven internal extinction, the process of identifying "statistical" samples of PNe in these objects is extremely complicated. Nevertheless, by using the ratio of [O III] (lambda)5007 to H(alpha) as a diagnostic, we were able to effectively discriminate PNe from most H II regions, and apply the method to systems such as NGC 300, M101, M51, and M96. The second goal of this research was to determine theoretically, why the PNLF is such an excellent standard candle.

Ciardullo, Robin↗
DOE OSTI2026

Weak-lensing Detection of Intercluster Filaments in Three Nearby Cluster Systems

Abstract Direct detection of intercluster filaments is challenging due to their low surface density, resulting in a weak deflection field. We present weak-lensing detections of intercluster filaments using wide-field Dark Energy Camera observations from the Local Volume Complete Cluster Survey. A matched-filter method was applied to identify filamentary structures in three nearby ( z < 0.1) systems centered on A401, A2029, and A3558. We discover two filaments (>3 σ ) in each system, with the strongest detections (5.2 σ –5.8 σ ) around A401 and A2029. In particular, we report the first robust weak-lensing detections (≳5 σ ) of the intercluster bridges connecting the cluster pairs A401/399, A2029/2033, A2029/SIG, and A3558/3556. Adopting a filament convergence model motivated by numerical simulations, we infer the maximum convergence ( κ 0 ) and characteristic width ( h c ) for all six filaments, yielding κ 0 ∼ 0.016–0.040 and h c ∼ 0.23–0.43 Mpc. The performance of the matched-filter technique is validated using mock shear catalogs and further tested on a null field around A2351. We explore the potential of using the B-mode lensing signal of filaments to suppress cluster-induced shear contamination. We also quantify the biasing effect of closely separated terminal clusters to the filament signal. These results demonstrate the feasibility of directly mapping dark matter filaments with current and future wide-field weak-lensing datasets.

Shinde, Rahul [Brown University] (ORCID:0000000273↗
NASA NTRS2021

Biophysical Characterization of Iron-Sulfur Proteins

Iron-sulfur proteins are primordial catalysts and biological electron carriers that today drive major metabolic pathways across all forms of life. They can access a diversity of oxidation states and can mediate electron transfer over an extended range of reduction potentials spanning more than 1 V. Depending on the protein micro-environment and geometry of ligand, co-ordination the iron-sulfur clusters can occur in different forms [2Fe-2S], [3Fe-4S], HiPIP [4Fe-4S], and [4Fe-4S]. There are several spectroscopic methods available to characterize the composition and electronic configuration of the iron-sulfur clusters, such as optical methods and electron paramagnetic resonance. This paper presents the protocols used to characterize the metal center of Coiled-Coil Iron-Sulfur (CCIS), an artificial metalloprotein containing one [4Fe-4S] cluster. It is expected that these protocols will be of general utility for other iron-sulfur proteins.

Iron-sulfur proteins↗
DOE OSTI2019

Theoretical and experimental investigation of geometry and stability of small potassium‐iodide KnI(n=2–6) clusters

Small heterogeneous potassium-iodide clusters are investigated by means of ab initio electronic structural methods together with experimental production and detection in mass spectrometry. Experiments were done by using Knudsen cell mass spectrometry (KCMS) modification method, which provided simultaneous generating of all KnI0,+1 (n = 2–6) clusters at once. Clusters with more than two potassium atoms are produced for the first time. The lowest lying isomers of those KnI0,+1 (n = 2–6) clusters were found by using a random-kick procedure. The best description of growth of these clusters is the addition of one potassium atom to a smaller-neighbor cluster. Subsequently, stability of these species was examined. In spite of general trend of decreasing of binding energies, the closed-shell species have slightly larger stability with respect to the open-shell species. Alternation of dissociation energies between closed-shell and open-shell clusters is presented. Experimental setup also allows determination of ionization energies of clusters: the obtained values are in the range of 3.46–3.98 eV, which classify these clusters as “superalkali.” For closed-shell clusters, the theoretical adiabatic ionization energies are close to experimental values, whereas in the case of open-shell clusters, the vertical ionization energies are those that are close to experimental values. © 2019 Wiley Periodicals, Inc.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

ManiNetCluster: a novel manifold learning approach to reveal the functional links between gene networks

BACKGROUND:The coordination of genomic functions is a critical and complex process across biological systems such as phenotypes or states (e.g., time, disease, organism, environmental perturbation). Understanding how the complexity of genomic function relates to these states remains a challenge. To address this, we have developed a novel computational method, ManiNetCluster, which simultaneously aligns and clusters gene networks (e.g., co-expression) to systematically reveal the links of genomic function between different conditions. Specifically, ManiNetCluster employs manifold learning to uncover and match local and non-linear structures among networks, and identifies cross-network functional links. RESULTS:We demonstrated that ManiNetCluster better aligns the orthologous genes from their developmental expression profiles across model organisms than state-of-the-art methods (p-value <2.2×10-16). This indicates the potential non-linear interactions of evolutionarily conserved genes across species in development. Furthermore, we applied ManiNetCluster to time series transcriptome data measured in the green alga Chlamydomonas reinhardtii to discover the genomic functions linking various metabolic processes between the light and dark periods of a diurnally cycling culture. We identified a number of genes putatively regulating processes across each lighting regime. CONCLUSIONS:ManiNetCluster provides a novel computational tool to uncover the genes linking various functions from different networks, providing new insight on how gene functions coordinate across different conditions. ManiNetCluster is publicly available as an R package at https://github.com/daifengwanglab/ManiNetCluster.

Comparative network analysis↗
DOE OSTI2013

Coherent Image Layout using an Adaptive Visual Vocabulary

When querying a huge image database containing millions of images, the result of the query may still contain many thousands of images that need to be presented to the user. We consider the problem of arranging such a large set of images into a visually coherent layout, one that places similar images next to each other. Image similarity is determined using a bag-of-features model, and the layout is constructed from a hierarchical clustering of the image set by mapping an in-order traversal of the hierarchy tree into a space-filling curve. This layout method provides strong locality guarantees so we are able to quantitatively evaluate performance using standard image retrieval benchmarks. Performance of the bag-of-features method is best when the vocabulary is learned on the image set being clustered. Because learning a large, discriminative vocabulary is a computationally demanding task, we present a novel method for efficiently adapting a generic visual vocabulary to a particular dataset. We evaluate our clustering and vocabulary adaptation methods on a variety of image datasets and show that adapting a generic vocabulary to a particular set of images improves performance on both hierarchical clustering and image retrieval tasks.

Multimedia Analytics, image clustering, content ba↗
DOE OSTI2014

Structural variation from heterometallic cluster-based 1D chain to heterometallic tetranuclear cluster: Syntheses, structures and magnetic properties

Using the solvothermal method, we present the comparative preparation of ([Co{sub 3}Na(dmaep){sub 3}(ehbd)(N{sub 3}){sub 3}]·DMF){sub n} (1) and [Co{sub 2}Na{sub 2}(hmbd){sub 4}(N{sub 3}){sub 2}(DMF){sub 2}] (2), where Hehbd is 3-ethoxy-2-hydroxy-benzaldehyde, Hhmbd is 3-methoxy-2-hydroxy-benzaldehyde, and Hdmaep is 2-dimethylaminomethyl-6-ethoxy-phenol, which was synthesized by an in-situ reaction. Complexes 1 and 2 were characterized by elemental analysis, IR spectroscopy, and X-ray single-crystal diffraction. Complex 1 is a novel heterometallic cluster-based 1-D chain and 2 is a heterometallic tetranuclear cluster. The (Co{sub 3}{sup II}Na) and (Co{sub 2}{sup II}Na{sub 2}) cores display dominant ferromagnetic interaction from the nature of the binding modes through μ{sub 1,1,1}-N{sub 3}{sup –} (end-on, EO). - Graphical abstract: Two novel cobalt complexes have been prepared. Compound 1 consists of tetranuclear (Co{sub 3}{sup II}Na) units, which further formed a 1-D chain. Compound 2 is heterometallic tetranuclear cluster. Two complexes display dominant ferromagnetic interaction. - Highlights: • Two new heterometallic complexes have been synthesized by solvothermal method. • The stereospecific blockade of the ligands in the synthesis system seems to be the most important synthetic parameter. • The magnetism studies show that 1 and 2 exhibit ferromagnetic interactions. • Complex 1 shows slowing down of magnetization and not blocking of magnetization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Open-Shell Tensor Hypercontraction

The extension of least-squares tensor hypercontracted second- and third-order Møller–Plesset perturbation theory (LS-THC-MP2 and LS-THC-MP3) to open-shell systems is an important development due to the scaling reduction afforded by THC and the ubiquity of molecular ions, radicals, and other open-shell reactive species. The complexity of wavefunction-based quantum-chemical methods such as Møller–Plesset and coupled cluster theory is reflected in the steep scaling of the computational costs with the molecular size. The least-squares tensor hypercontraction (LS-THC) method is an efficient, single-step factorization for the two-electron integral tensor but can also be used to factorize the double excitation amplitudes, leading to significant scaling reduction. Herein we extend this promising method to open-shell variants of LS-THC-MP2 and -MP3 by using diagrammatic techniques and explicit spin summation. The accuracy of the resulting methods for open-shell species is benchmarked on standard test systems such as regular alkanes as well as realistic systems involving bond breaking, radical stabilization, and other effects. We find that open-shell LS-THC-MPn methods exhibit errors highly comparable to those produced by closed-shell LS-THC-MPn and are highly insensitive to particular chemical interactions, geometries, or even moderate spin contamination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

From closed shells to open shells: Coupled-cluster calculations of atomic nuclei

Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segrè chart. While coupled-cluster computations are especially efficient at shell closures, extensions have been developed to tackle open-shell nuclei, by exploiting the equation-of-motion method or by expanding the coupled-cluster wave function on top of a symmetry-breaking (either deformed or superfluid) reference state. In this study, we provide a comprehensive comparison of these different formulations applied to the calcium and nickel isotopes using nuclear two-and three-body interactions from chiral effective field theory. Here, based on ground-state energies, two-neutron separation energies, and two-neutron shell gaps, different coupled-cluster computations—based on symmetry-broken reference states and equationof-motion techniques— offer consistent descriptions of bulk properties across medium-mass isotopic chains.

Marino, Francesco [Johannes Gutenberg-Universität ↗
DOE OSTI2013

Cosmography with the Sunyaev-Zeldovich effect and X-ray data

Cosmography provides a direct method to map the expansion history of the Universe in a model-independent way. Recently, different kinds of observations have been used in cosmographic analyses, such as SNe Ia and gamma ray bursts measurements, weak and strong lensing, cosmic microwave background anisotropies, etc. In this work we examine the prospects for constraining cosmographic parameters from current and future measurements of galaxy clusters distances based on their Sunyaev-Zeldovich effect (SZE) and X-ray observations. By assuming the current observational error distribution, we perform Monte Carlo simulations based on a well-behaved parameterization for the deceleration parameter to generate samples with different characteristics and study the improvement on the determination of the cosmographic parameters from upcoming data. The influence of galaxy clusters (GC) morphologies on the H{sub 0}−q{sub 0} plane is also investigated.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method

Hybrid quantum mechanics/molecular mechanics (QM/MM) methods provide an attractive way to closely retain the accuracy of the QM method with the favorable computational scaling of the MM method. Therefore, it is not surprising that QM/MM methods are being increasingly used for large chemical/biological systems. Hybrid equation of motion coupled cluster singles doubles/effective fragment potential (EOM-CCSD/EFP) methods have been developed over the last few years to understand the effect of solvents and other condensed phases on the electronic spectra of chromophores. However, the computational cost of this approach is still dominated by the steep scaling of the EOM-CCSD method. In this work, we propose and implement perturbative approximations to the EOM-CCSD method in this hybrid scheme to reduce the cost of EOM-CCSD/EFP. The timings and accuracy of this hybrid approach is tested for calculation of ionization energies, excitation energies, and electron affinities of microsolvated nucleic acid bases (thymine and cytosine), phenol, and phenolate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Combining multiple FDG-PET radiotherapy target segmentation methods to reduce the effect of variable performance of individual segmentation methods

Purpose: Many approaches have been proposed to segment high uptake objects in 18F-fluoro-deoxy-glucose positron emission tomography images but none provides consistent performance across the large variety of imaging situations. This study investigates the use of two methods of combining individual segmentation methods to reduce the impact of inconsistent performance of the individual methods: simple majority voting and probabilistic estimation. Methods: The National Electrical Manufacturers Association image quality phantom containing five glass spheres with diameters 13-37 mm and two irregularly shaped volumes (16 and 32 cc) formed by deforming high-density polyethylene bottles in a hot water bath were filled with 18-fluoro-deoxyglucose and iodine contrast agent. Repeated 5-min positron emission tomography (PET) images were acquired at 4:1 and 8:1 object-to-background contrasts for spherical objects and 4.5:1 and 9:1 for irregular objects. Five individual methods were used to segment each object: 40% thresholding, adaptive thresholding, k-means clustering, seeded region-growing, and a gradient based method. Volumes were combined using a majority vote (MJV) or Simultaneous Truth And Performance Level Estimate (STAPLE) method. Accuracy of segmentations relative to CT ground truth volumes were assessed using the Dice similarity coefficient (DSC) and the symmetric mean absolute surface distances (SMASDs). Results: MJV had median DSC values of 0.886 and 0.875; and SMASD of 0.52 and 0.71 mm for spheres and irregular shapes, respectively. STAPLE provided similar results with median DSC of 0.886 and 0.871; and median SMASD of 0.50 and 0.72 mm for spheres and irregular shapes, respectively. STAPLE had significantly higher DSC and lower SMASD values than MJV for spheres (DSC, p < 0.0001; SMASD, p= 0.0101) but MJV had significantly higher DSC and lower SMASD values compared to STAPLE for irregular shapes (DSC, p < 0.0001; SMASD, p= 0.0027). DSC was not significantly different between 128 Multiplication-Sign 128 and 256 Multiplication-Sign 256 grid sizes for either method (MJV, p= 0.0519; STAPLE, p= 0.5672) but was for SMASD values (MJV, p < 0.0001; STAPLE, p= 0.0164). The best individual method varied depending on object characteristics. However, both MJV and STAPLE provided essentially equivalent accuracy to using the best independent method in every situation, with mean differences in DSC of 0.01-0.03, and 0.05-0.12 mm for SMASD. Conclusions: Combining segmentations offers a robust approach to object segmentation in PET. Both MJV and STAPLE improved accuracy and were robust against the widely varying performance of individual segmentation methods. Differences between MJV and STAPLE are such that either offers good performance when combining volumes. Neither method requires a training dataset but MJV is simpler to interpret, easy to implement and fast.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Time-dependent equation-of-motion coupled-cluster simulations with a defective Hamiltonian

Here simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of truncated TD-EOM-CC methods [represented in this work by TD-EOM-CC with single and double excitations (TD-EOM-CCSD)], where unphysical spectroscopic features can emerge. Specifically, we explore driven resonant electronic excitations in magnesium fluoride in the proximity of an avoided crossing. Near the avoided crossing, the CCSD similarity-transformed Hamiltonian is defective, meaning that it has complex eigenvalues, and oscillator strengths may take on negative values. When an external field is applied to drive transitions to states exhibiting these traits, unphysical dynamics are observed. For example, the stationary states that make up the time-dependent state acquire populations that can be negative, exceed one, or even complex-valued.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

A multicomponent matched filter cluster confirmation tool for eROSITA: initial application to the RASS and DES-SV data sets

We describe a multi-component matched filter cluster confirmation tool (MCMF) designed for the study of large X-ray source catalogs produced by the upcoming X-ray all-sky survey mission eROSITA. We apply the method to confirm a sample of 88 clusters with redshifts $0.05<z<0.8$ in the recently published 2RXS catalog from the ROSAT all-sky survey (RASS) over the 208 deg$^2$ region overlapped by the Dark Energy Survey (DES) science verification (DES-SV) dataset. In our pilot study, we examine all X-ray sources, regardless of their extent. Our method employs a multi-color red sequence (RS) algorithm that incorporates the X-ray count rate and peak position in determining the region of interest for followup and extracts the positionally and color weighted optical richness $\lambda_{\mathrm{MCMF}}$ as a function of redshift for each source. Peaks in the $\lambda_{\mathrm{MCMF}}$-redshift distribution are identified and used to extract photometric redshifts, richness and uncertainties. The significances of all optical counterparts are characterized using the distribution of richnesses defined along random lines of sight. These significances are used to extract cluster catalogs and to estimate the contamination by random superpositions of unassociated optical systems. The delivered photometric redshift accuracy is $\delta z / (1+z)=0.010$. We find a well defined X-ray luminosity-$\lambda_{\mathrm{MCMF}}$ relation with an intrinsic scatter of $\delta \ln(\lambda_\mathrm{MCMF}| L_\mathrm{x})=0.21$. Matching our catalog with the DES-SV redMaPPer catalog yields good agreement in redshift and richness estimates; comparing our catalog with the South Pole Telescope (SPT) selected clusters shows no inconsistencies. SPT clusters in our dataset are consistent with the high mass extension of the RASS based $\lambda_{\mathrm{MCMF}}$-mass relation

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Star-cluster mass and age distributions of two fields in M83 based on HST/WFC3 observations

We study star clusters in two fields in the nearby spiral galaxy M83 using broadband and narrowband optical imaging taken with the Wide Field Camera 3 onboard the Hubble Space Telescope. We present results on the basis of several different catalogs of star clusters in inner and outer fields, and we conclude that different methods of selection do not strongly affect the results, particularly for clusters older than ≈10 Myr. The age distributions can be described by a power law, dN/dτ∝τ{sup γ}, with γ ≈ –0.84 ± 0.12 in the inner field, and γ ≈ –0.48 ± 0.12 in the outer field for τ ≳ 10 Myr. We bracket the difference, Δγ, between the two fields to be in the 0.18 to 0.36 range, based on estimates of the relative star-formation histories. The mass functions can also be described by a power law, dN/dM∝M {sup β}, with β ≈ –1.98 ± 0.14 and β ≈ –2.34 ± 0.26 in the inner and outer fields, respectively. We conclude that the shapes of the mass and age distributions of the clusters in the two fields are similar, as predicted by the quasi-universal model. Any differences between the two fields are at the ≈2σ-3σ (≈1σ-2σ) level for the age (mass) distributions. Therefore, any dependence of these distributions on the local environment is probably weak. We compare the shapes of the distributions with those predicted by two popular cluster disruption models. We find that both show evidence that the clusters are disrupted at a rate that is approximately independent of their mass. We compare the shapes of the distributions with those predicted by two popular cluster disruption models, and find that both show evidence that the clusters are disrupted at a rate that is approximately independent of their mass, and that observational results do not support the earlier disruption of lower-mass clusters relative to their higher-mass counterparts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Collective transport for active matter run-and-tumble disk systems on a traveling-wave substrate

Here, we examine numerically the transport of an assembly of active run-and-tumble disks interacting with a traveling-wave substrate. We show that as a function of substrate strength, wave speed, disk activity, and disk density, a variety of dynamical phases arise that are correlated with the structure and net flux of disks. We find that there is a sharp transition into a state in which the disks are only partially coupled to the substrate and form a phase-separated cluster state. This transition is associated with a drop in the net disk flux, and it can occur as a function of the substrate speed, maximum substrate force, disk run time, and disk density. Since variation of the disk activity parameters produces different disk drift rates for a fixed traveling-wave speed on the substrate, the system we consider could be used as an efficient method for active matter species separation. Within the cluster phase, we find that in some regimes the motion of the cluster center of mass is in the opposite direction to that of the traveling wave, while when the maximum substrate force is increased, the cluster drifts in the direction of the traveling wave. This suggests that swarming or clustering motion can serve as a method by which an active system can collectively move against an external drift.

36 MATERIALS SCIENCE↗
NASA NTRS1978

An energy-dependent map of the X-ray emission of the Perseus cluster

Results are discussed for X-ray scans of the Perseus cluster with the SAS 3 slat detectors. Counting rates in two broadband channels (1.5 to 5.5 keV and 5.5 to 15.5 keV) are compared as a function of the instrument scan angle measured from the center of emission, and it is found that the emission in the higher energy range is broader in extent. Tests for a systematic energy-dependent error in the background demonstrate that the discovered energy dependence of the Perseus cluster emission is valid. Iron line emission is determined by two methods, various models are fitted to the data, and the total cluster emission in the two energy ranges is computed. The iron line emission is determined to be 0.003 photon/sq cm per sec. It is concluded that the diffuse emission increases in the range from 1.5 to 15.5 keV within the bounds of a model involving a point source with a radius not exceeding about 3 arcmin plus a diffuse source.

Ulmer, M. P.↗